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 -96:sc= 0.804 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.756 -4.688 3.745 1.00 1.15 N HETATM 2 CA DPN A 1 -4.710 -4.300 2.323 1.00 0.33 C HETATM 3 C DPN A 1 -3.835 -3.054 2.217 1.00 0.32 C HETATM 4 O DPN A 1 -3.781 -2.318 3.196 1.00 0.81 O HETATM 5 CB DPN A 1 -4.280 -5.482 1.437 1.00 1.66 C HETATM 6 CG DPN A 1 -2.954 -6.121 1.809 1.00 2.13 C HETATM 7 CD1 DPN A 1 -2.916 -7.146 2.774 1.00 2.80 C HETATM 8 CD2 DPN A 1 -1.760 -5.709 1.185 1.00 3.14 C HETATM 9 CE1 DPN A 1 -1.690 -7.734 3.132 1.00 3.80 C HETATM 10 CE2 DPN A 1 -0.536 -6.295 1.546 1.00 3.99 C HETATM 11 CZ DPN A 1 -0.500 -7.305 2.522 1.00 4.15 C HETATM 0 HZ DPN A 1 0.451 -7.755 2.806 1.00 4.15 H new HETATM 0 HE2 DPN A 1 0.387 -5.966 1.069 1.00 3.99 H new HETATM 0 HE1 DPN A 1 -1.663 -8.523 3.883 1.00 3.80 H new HETATM 0 HD2 DPN A 1 -1.786 -4.933 0.420 1.00 3.14 H new HETATM 0 HD1 DPN A 1 -3.839 -7.484 3.244 1.00 2.80 H new HETATM 0 HB3 DPN A 1 -5.057 -6.246 1.476 1.00 1.66 H new HETATM 0 HB2 DPN A 1 -4.222 -5.139 0.404 1.00 1.66 H new HETATM 0 HA DPN A 1 -5.697 -4.042 1.940 1.00 0.33 H new HETATM 0 H2 DPN A 1 -5.294 -5.505 4.034 1.00 1.15 H new HETATM 0 H DPN A 1 -4.250 -4.139 4.440 1.00 1.15 H new ATOM 23 N CYS A 2 -3.189 -2.789 1.079 1.00 0.29 N ATOM 24 CA CYS A 2 -2.358 -1.612 0.868 1.00 0.20 C ATOM 25 C CYS A 2 -2.432 -1.287 -0.620 1.00 0.19 C ATOM 26 O CYS A 2 -1.604 -1.744 -1.401 1.00 0.22 O ATOM 27 CB CYS A 2 -0.915 -1.891 1.318 1.00 0.27 C ATOM 28 SG CYS A 2 -0.660 -1.821 3.112 1.00 0.54 S ATOM 0 H CYS A 2 -3.233 -3.402 0.265 1.00 0.29 H new ATOM 0 HA CYS A 2 -2.707 -0.763 1.456 1.00 0.20 H new ATOM 0 HB2 CYS A 2 -0.621 -2.878 0.960 1.00 0.27 H new ATOM 0 HB3 CYS A 2 -0.253 -1.168 0.841 1.00 0.27 H new ATOM 33 N TYR A 3 -3.472 -0.554 -1.025 1.00 0.21 N ATOM 34 CA TYR A 3 -3.739 -0.272 -2.429 1.00 0.23 C ATOM 35 C TYR A 3 -2.901 0.936 -2.855 1.00 0.21 C ATOM 36 O TYR A 3 -3.394 2.058 -2.945 1.00 0.33 O ATOM 37 CB TYR A 3 -5.251 -0.069 -2.621 1.00 0.31 C ATOM 38 CG TYR A 3 -5.753 -0.269 -4.041 1.00 0.43 C ATOM 39 CD1 TYR A 3 -5.435 0.658 -5.052 1.00 1.64 C ATOM 40 CD2 TYR A 3 -6.564 -1.380 -4.346 1.00 1.83 C ATOM 41 CE1 TYR A 3 -5.910 0.472 -6.363 1.00 1.65 C ATOM 42 CE2 TYR A 3 -7.051 -1.568 -5.651 1.00 2.04 C ATOM 43 CZ TYR A 3 -6.725 -0.643 -6.667 1.00 0.98 C ATOM 44 OH TYR A 3 -7.205 -0.835 -7.928 1.00 1.28 O ATOM 0 H TYR A 3 -4.150 -0.141 -0.385 1.00 0.21 H new ATOM 0 HA TYR A 3 -3.450 -1.105 -3.070 1.00 0.23 H new ATOM 0 HB2 TYR A 3 -5.781 -0.759 -1.964 1.00 0.31 H new ATOM 0 HB3 TYR A 3 -5.510 0.940 -2.299 1.00 0.31 H new ATOM 0 HD1 TYR A 3 -4.823 1.517 -4.820 1.00 1.64 H new ATOM 0 HD2 TYR A 3 -6.813 -2.091 -3.572 1.00 1.83 H new ATOM 0 HE1 TYR A 3 -5.652 1.180 -7.137 1.00 1.65 H new ATOM 0 HE2 TYR A 3 -7.675 -2.420 -5.877 1.00 2.04 H new ATOM 0 HH TYR A 3 -7.745 -1.652 -7.952 1.00 1.28 H new HETATM 54 N DTR A 4 -1.608 0.715 -3.074 1.00 0.17 N HETATM 55 CA DTR A 4 -0.651 1.752 -3.439 1.00 0.15 C HETATM 56 CB DTR A 4 -0.270 1.607 -4.920 1.00 0.25 C HETATM 57 CG DTR A 4 1.023 2.245 -5.345 1.00 0.63 C HETATM 58 CD1 DTR A 4 2.212 1.607 -5.423 1.00 1.58 C HETATM 59 NE1 DTR A 4 3.188 2.481 -5.851 1.00 1.73 N HETATM 60 CE2 DTR A 4 2.694 3.759 -5.993 1.00 0.94 C HETATM 61 CZ2 DTR A 4 3.281 4.985 -6.336 1.00 0.91 C HETATM 62 CH2 DTR A 4 2.493 6.148 -6.327 1.00 1.08 C HETATM 63 CZ3 DTR A 4 1.143 6.075 -5.933 1.00 1.56 C HETATM 64 CE3 DTR A 4 0.576 4.838 -5.569 1.00 1.20 C HETATM 65 CD2 DTR A 4 1.319 3.644 -5.634 1.00 0.48 C HETATM 66 C DTR A 4 0.553 1.624 -2.515 1.00 0.11 C HETATM 67 O DTR A 4 0.653 0.662 -1.756 1.00 0.14 O HETATM 0 HZ3 DTR A 4 0.535 6.979 -5.910 1.00 1.56 H new HETATM 0 HZ2 DTR A 4 4.336 5.035 -6.606 1.00 0.91 H new HETATM 0 HH2 DTR A 4 2.925 7.104 -6.624 1.00 1.08 H new HETATM 0 HE3 DTR A 4 -0.459 4.805 -5.230 1.00 1.20 H new HETATM 0 HE1 DTR A 4 4.155 2.215 -6.039 1.00 1.73 H new HETATM 0 HD1 DTR A 4 2.375 0.556 -5.183 1.00 1.58 H new HETATM 0 HB3 DTR A 4 -0.220 0.544 -5.157 1.00 0.25 H new HETATM 0 HB2 DTR A 4 -1.074 2.031 -5.522 1.00 0.25 H new HETATM 0 HA DTR A 4 -1.078 2.748 -3.319 1.00 0.15 H new ATOM 78 N LYS A 5 1.447 2.616 -2.513 1.00 0.15 N ATOM 79 CA LYS A 5 2.718 2.546 -1.799 1.00 0.14 C ATOM 80 C LYS A 5 2.548 2.663 -0.281 1.00 0.11 C ATOM 81 O LYS A 5 3.505 2.736 0.478 1.00 0.26 O ATOM 82 CB LYS A 5 3.704 3.583 -2.360 1.00 0.22 C ATOM 83 CG LYS A 5 3.680 4.959 -1.687 1.00 0.79 C ATOM 84 CD LYS A 5 2.305 5.642 -1.634 1.00 0.25 C ATOM 85 CE LYS A 5 2.005 6.335 -2.964 1.00 0.73 C ATOM 86 NZ LYS A 5 2.656 7.660 -3.048 1.00 0.95 N ATOM 0 H LYS A 5 1.305 3.495 -3.011 1.00 0.15 H new ATOM 0 HA LYS A 5 3.140 1.555 -1.968 1.00 0.14 H new ATOM 0 HB2 LYS A 5 4.713 3.178 -2.280 1.00 0.22 H new ATOM 0 HB3 LYS A 5 3.497 3.715 -3.422 1.00 0.22 H new ATOM 0 HG2 LYS A 5 4.054 4.853 -0.669 1.00 0.79 H new ATOM 0 HG3 LYS A 5 4.373 5.615 -2.214 1.00 0.79 H new ATOM 0 HD2 LYS A 5 1.533 4.904 -1.419 1.00 0.25 H new ATOM 0 HD3 LYS A 5 2.284 6.371 -0.824 1.00 0.25 H new ATOM 0 HE2 LYS A 5 2.348 5.708 -3.787 1.00 0.73 H new ATOM 0 HE3 LYS A 5 0.927 6.451 -3.079 1.00 0.73 H new ATOM 0 HZ1 LYS A 5 2.431 8.100 -3.963 1.00 0.95 H new ATOM 0 HZ2 LYS A 5 2.310 8.266 -2.277 1.00 0.95 H new ATOM 0 HZ3 LYS A 5 3.686 7.547 -2.963 1.00 0.95 H new ATOM 100 N THR A 6 1.303 2.713 0.182 1.00 0.08 N ATOM 101 CA THR A 6 0.913 2.952 1.554 1.00 0.09 C ATOM 102 C THR A 6 1.598 2.007 2.539 1.00 0.15 C ATOM 103 O THR A 6 1.761 2.373 3.700 1.00 0.34 O ATOM 104 CB THR A 6 -0.609 2.830 1.607 1.00 0.16 C ATOM 105 OG1 THR A 6 -1.128 3.162 2.875 1.00 0.31 O ATOM 106 CG2 THR A 6 -1.047 1.422 1.198 1.00 0.25 C ATOM 0 H THR A 6 0.499 2.579 -0.431 1.00 0.08 H new ATOM 0 HA THR A 6 1.233 3.947 1.864 1.00 0.09 H new ATOM 0 HB THR A 6 -1.016 3.549 0.896 1.00 0.16 H new ATOM 0 HG1 THR A 6 -2.104 3.072 2.863 1.00 0.31 H new ATOM 0 HG21 THR A 6 -2.134 1.352 1.241 1.00 0.25 H new ATOM 0 HG22 THR A 6 -0.710 1.217 0.182 1.00 0.25 H new ATOM 0 HG23 THR A 6 -0.609 0.692 1.879 1.00 0.25 H new ATOM 114 N CYS A 7 1.967 0.797 2.112 1.00 0.13 N ATOM 115 CA CYS A 7 2.919 -0.007 2.862 1.00 0.17 C ATOM 116 C CYS A 7 3.737 -0.874 1.913 1.00 0.20 C ATOM 117 O CYS A 7 4.153 -1.974 2.267 1.00 0.30 O ATOM 118 CB CYS A 7 2.195 -0.844 3.917 1.00 0.20 C ATOM 119 SG CYS A 7 1.288 -2.342 3.406 1.00 0.45 S ATOM 0 H CYS A 7 1.621 0.360 1.258 1.00 0.13 H new ATOM 0 HA CYS A 7 3.611 0.652 3.387 1.00 0.17 H new ATOM 0 HB2 CYS A 7 2.935 -1.147 4.658 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.486 -0.189 4.423 1.00 0.20 H new ATOM 124 N THR A 8 3.922 -0.388 0.688 1.00 0.15 N ATOM 125 CA THR A 8 4.497 -1.168 -0.397 1.00 0.16 C ATOM 126 C THR A 8 5.528 -0.326 -1.137 1.00 0.22 C ATOM 127 O THR A 8 6.518 -0.921 -1.610 1.00 1.67 O ATOM 128 CB THR A 8 3.393 -1.743 -1.308 1.00 0.15 C ATOM 129 OG1 THR A 8 2.979 -0.862 -2.329 1.00 0.26 O ATOM 130 CG2 THR A 8 2.133 -2.149 -0.532 1.00 0.24 C ATOM 131 OXT THR A 8 5.322 0.908 -1.176 1.00 1.52 O ATOM 0 H THR A 8 3.674 0.565 0.422 1.00 0.15 H new ATOM 0 HA THR A 8 5.022 -2.035 0.003 1.00 0.16 H new ATOM 0 HB THR A 8 3.869 -2.617 -1.752 1.00 0.15 H new ATOM 0 HG1 THR A 8 2.173 -0.384 -2.042 1.00 0.26 H new ATOM 0 HG21 THR A 8 1.391 -2.546 -1.225 1.00 0.24 H new ATOM 0 HG22 THR A 8 2.389 -2.912 0.203 1.00 0.24 H new ATOM 0 HG23 THR A 8 1.723 -1.277 -0.022 1.00 0.24 H new TER 139 THR A 8