USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 hydrogens (14 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 Single : A 10 GLN : amide:sc= -2.8! K(o=-2.8!,f=-0.69) USER MOD Single : A 11 LYS NZ :NH3+ 134:sc= -4.33! (180deg=-7.33!) USER MOD Single : A 19 THR OG1 : rot 53:sc= -0.376 USER MOD Single : A 23 LYS NZ :NH3+ -128:sc= -0.489 (180deg=-1.57) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 9 17.434 -8.806 -0.869 1.00 0.00 N ATOM 4 N GLN A 10 16.784 -6.097 -1.124 1.00 0.00 N ATOM 5 CA GLN A 10 17.379 -6.559 0.101 1.00 0.00 C ATOM 6 C GLN A 10 18.021 -7.929 -0.101 1.00 0.00 C ATOM 7 O GLN A 10 19.080 -8.212 0.458 1.00 0.00 O ATOM 8 CB GLN A 10 16.263 -6.639 1.126 1.00 0.00 C ATOM 9 CG GLN A 10 16.776 -7.137 2.465 1.00 0.00 C ATOM 10 CD GLN A 10 17.793 -6.179 3.090 1.00 0.00 C ATOM 11 OE1 GLN A 10 18.345 -6.475 4.150 1.00 0.00 O ATOM 12 NE2 GLN A 10 18.023 -5.020 2.543 1.00 0.00 N ATOM 0 HA GLN A 10 18.165 -5.881 0.434 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.810 -5.655 1.251 1.00 0.00 H new ATOM 0 HB3 GLN A 10 15.481 -7.306 0.763 1.00 0.00 H new ATOM 0 HG2 GLN A 10 15.936 -7.268 3.147 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.236 -8.117 2.334 1.00 0.00 H new ATOM 0 HE21 GLN A 10 17.568 -4.771 1.665 1.00 0.00 H new ATOM 0 HE22 GLN A 10 18.659 -4.361 2.993 1.00 0.00 H new ATOM 21 N LYS A 11 16.960 -3.575 -3.519 1.00 0.00 N ATOM 22 CA LYS A 11 16.817 -5.027 -3.326 1.00 0.00 C ATOM 23 C LYS A 11 17.533 -5.496 -2.064 1.00 0.00 C ATOM 24 O LYS A 11 18.740 -5.307 -1.917 1.00 0.00 O ATOM 25 CB LYS A 11 17.331 -5.784 -4.565 1.00 0.00 C ATOM 26 CG LYS A 11 18.811 -5.465 -4.833 1.00 0.00 C ATOM 27 CD LYS A 11 19.320 -6.113 -6.143 1.00 0.00 C ATOM 28 CE LYS A 11 19.187 -7.647 -6.144 1.00 0.00 C ATOM 29 NZ LYS A 11 17.757 -8.058 -6.102 1.00 0.00 N ATOM 0 HA LYS A 11 15.757 -5.248 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.208 -6.857 -4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.734 -5.512 -5.435 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.944 -4.385 -4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.414 -5.818 -3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.762 -5.704 -6.985 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.366 -5.844 -6.293 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.661 -8.056 -7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.714 -8.062 -5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.590 -8.806 -6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.527 -8.417 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.154 -7.239 -6.318 1.00 0.00 H new ATOM 43 N PHE A 12 15.007 -0.544 -3.294 1.00 0.00 N ATOM 44 CA PHE A 12 16.309 -1.229 -3.258 1.00 0.00 C ATOM 45 C PHE A 12 16.084 -2.719 -2.987 1.00 0.00 C ATOM 46 O PHE A 12 15.121 -3.090 -2.314 1.00 0.00 O ATOM 47 CB PHE A 12 17.158 -0.584 -2.153 1.00 0.00 C ATOM 48 CG PHE A 12 16.510 -0.845 -0.819 1.00 0.00 C ATOM 49 CD1 PHE A 12 16.592 -2.117 -0.244 1.00 0.00 C ATOM 50 CD2 PHE A 12 15.742 0.147 -0.206 1.00 0.00 C ATOM 51 CE1 PHE A 12 15.914 -2.391 0.942 1.00 0.00 C ATOM 52 CE2 PHE A 12 15.075 -0.135 0.991 1.00 0.00 C ATOM 53 CZ PHE A 12 15.157 -1.395 1.558 1.00 0.00 C ATOM 0 HA PHE A 12 16.832 -1.133 -4.210 1.00 0.00 H new ATOM 0 HB2 PHE A 12 18.168 -0.994 -2.167 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.247 0.489 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 12 17.181 -2.887 -0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 12 15.663 1.127 -0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.975 -3.375 1.384 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.493 0.635 1.475 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.634 -1.607 2.479 1.00 0.00 H new ATOM 63 N ILE A 13 13.394 2.205 -3.893 1.00 0.00 N ATOM 64 CA ILE A 13 13.223 0.803 -4.290 1.00 0.00 C ATOM 65 C ILE A 13 14.588 0.113 -4.384 1.00 0.00 C ATOM 66 O ILE A 13 15.257 0.185 -5.415 1.00 0.00 O ATOM 67 CB ILE A 13 12.523 0.765 -5.661 1.00 0.00 C ATOM 68 CG1 ILE A 13 11.169 1.482 -5.552 1.00 0.00 C ATOM 69 CG2 ILE A 13 12.287 -0.685 -6.104 1.00 0.00 C ATOM 70 CD1 ILE A 13 10.477 1.515 -6.920 1.00 0.00 C ATOM 0 HA ILE A 13 12.621 0.279 -3.548 1.00 0.00 H new ATOM 0 HB ILE A 13 13.157 1.260 -6.396 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.535 0.970 -4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.315 2.498 -5.186 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.791 -0.693 -7.075 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.243 -1.202 -6.181 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.658 -1.191 -5.372 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.518 2.026 -6.830 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.106 2.047 -7.633 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.314 0.496 -7.270 1.00 0.00 H new ATOM 82 N ARG A 14 12.175 4.729 -1.681 1.00 0.00 N ATOM 83 CA ARG A 14 13.260 4.153 -2.457 1.00 0.00 C ATOM 84 C ARG A 14 13.024 2.661 -2.695 1.00 0.00 C ATOM 85 O ARG A 14 12.511 1.949 -1.823 1.00 0.00 O ATOM 86 CB ARG A 14 14.579 4.377 -1.720 1.00 0.00 C ATOM 87 CG ARG A 14 15.741 3.818 -2.534 1.00 0.00 C ATOM 88 CD ARG A 14 17.035 4.095 -1.779 1.00 0.00 C ATOM 89 NE ARG A 14 17.027 3.411 -0.492 1.00 0.00 N ATOM 90 CZ ARG A 14 18.046 3.525 0.353 1.00 0.00 C ATOM 91 NH1 ARG A 14 19.073 4.268 0.041 1.00 0.00 N ATOM 92 NH2 ARG A 14 18.018 2.899 1.498 1.00 0.00 N ATOM 0 HA ARG A 14 13.302 4.642 -3.430 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.729 5.442 -1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.544 3.894 -0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.614 2.747 -2.689 1.00 0.00 H new ATOM 0 HG3 ARG A 14 15.771 4.281 -3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.888 3.761 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.153 5.168 -1.627 1.00 0.00 H new ATOM 0 HE ARG A 14 16.225 2.835 -0.236 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.093 4.761 -0.852 1.00 0.00 H new ATOM 0 HH12 ARG A 14 19.855 4.355 0.690 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.214 2.322 1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.800 2.987 2.146 1.00 0.00 H new ATOM 106 N VAL A 15 9.793 6.886 -1.531 1.00 0.00 N ATOM 107 CA VAL A 15 9.877 5.436 -1.288 1.00 0.00 C ATOM 108 C VAL A 15 10.944 4.807 -2.182 1.00 0.00 C ATOM 109 O VAL A 15 10.656 4.402 -3.308 1.00 0.00 O ATOM 110 CB VAL A 15 8.525 4.782 -1.590 1.00 0.00 C ATOM 111 CG1 VAL A 15 8.626 3.274 -1.345 1.00 0.00 C ATOM 112 CG2 VAL A 15 7.448 5.377 -0.675 1.00 0.00 C ATOM 0 HA VAL A 15 10.143 5.275 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 15 8.257 4.967 -2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.665 2.805 -1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.390 2.850 -1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.895 3.092 -0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.487 4.910 -0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.713 5.194 0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.377 6.451 -0.848 1.00 0.00 H new HETATM 122 C7 4FU A 16 10.940 9.935 1.143 1.00 0.00 C HETATM 123 C8 4FU A 16 10.924 10.031 -0.384 1.00 0.00 C HETATM 124 C9 4FU A 16 10.799 11.490 -0.799 1.00 0.00 C HETATM 125 C11 4FU A 16 9.490 12.064 -0.284 1.00 0.00 C HETATM 126 C12 4FU A 16 8.326 11.281 -0.871 1.00 0.00 C HETATM 127 C13 4FU A 16 8.436 9.817 -0.476 1.00 0.00 C HETATM 128 C14 4FU A 16 9.757 9.247 -0.967 1.00 0.00 C HETATM 129 C15 4FU A 16 9.866 7.775 -0.564 1.00 0.00 C HETATM 130 OAB 4FU A 16 10.011 7.460 0.616 1.00 0.00 O HETATM 131 O1 4FU A 16 9.918 10.125 1.800 1.00 0.00 O ATOM 142 N GLY A 17 12.091 9.664 1.709 1.00 0.00 N ATOM 143 CA GLY A 17 12.237 9.556 3.166 1.00 0.00 C ATOM 144 C GLY A 17 12.204 8.097 3.603 1.00 0.00 C ATOM 145 O GLY A 17 13.215 7.544 4.035 1.00 0.00 O ATOM 0 HA2 GLY A 17 13.176 10.013 3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.436 10.107 3.659 1.00 0.00 H new ATOM 149 N VAL A 18 11.035 7.478 3.481 1.00 0.00 N ATOM 150 CA VAL A 18 10.867 6.087 3.853 1.00 0.00 C ATOM 151 C VAL A 18 11.232 5.191 2.677 1.00 0.00 C ATOM 152 O VAL A 18 11.459 5.676 1.570 1.00 0.00 O ATOM 153 CB VAL A 18 9.413 5.857 4.254 1.00 0.00 C ATOM 154 CG1 VAL A 18 9.062 6.752 5.445 1.00 0.00 C ATOM 155 CG2 VAL A 18 8.494 6.196 3.077 1.00 0.00 C ATOM 0 H VAL A 18 10.189 7.924 3.125 1.00 0.00 H new ATOM 0 HA VAL A 18 11.521 5.846 4.691 1.00 0.00 H new ATOM 0 HB VAL A 18 9.278 4.811 4.531 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.023 6.587 5.731 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.712 6.510 6.286 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.200 7.797 5.168 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.456 6.031 3.366 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.631 7.241 2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.740 5.558 2.228 1.00 0.00 H new ATOM 165 N THR A 19 11.298 3.887 2.915 1.00 0.00 N ATOM 166 CA THR A 19 11.638 2.956 1.846 1.00 0.00 C ATOM 167 C THR A 19 11.255 1.523 2.245 1.00 0.00 C ATOM 168 O THR A 19 10.759 1.310 3.350 1.00 0.00 O ATOM 169 CB THR A 19 13.116 3.098 1.503 1.00 0.00 C ATOM 170 OG1 THR A 19 13.434 2.220 0.439 1.00 0.00 O ATOM 171 CG2 THR A 19 13.977 2.798 2.737 1.00 0.00 C ATOM 0 H THR A 19 11.124 3.455 3.823 1.00 0.00 H new ATOM 0 HA THR A 19 11.068 3.191 0.947 1.00 0.00 H new ATOM 0 HB THR A 19 13.323 4.121 1.190 1.00 0.00 H new ATOM 0 HG1 THR A 19 12.815 2.371 -0.306 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.031 2.903 2.479 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.727 3.498 3.534 1.00 0.00 H new ATOM 0 HG23 THR A 19 13.786 1.780 3.075 1.00 0.00 H new ATOM 179 N ILE A 20 11.440 0.542 1.339 1.00 0.00 N ATOM 180 CA ILE A 20 11.038 -0.854 1.631 1.00 0.00 C ATOM 181 C ILE A 20 12.105 -1.883 1.263 1.00 0.00 C ATOM 182 O ILE A 20 12.911 -1.668 0.359 1.00 0.00 O ATOM 183 CB ILE A 20 9.748 -1.192 0.861 1.00 0.00 C ATOM 184 CG1 ILE A 20 8.591 -0.252 1.267 1.00 0.00 C ATOM 185 CG2 ILE A 20 9.350 -2.648 1.128 1.00 0.00 C ATOM 186 CD1 ILE A 20 8.236 -0.379 2.761 1.00 0.00 C ATOM 0 H ILE A 20 11.855 0.682 0.418 1.00 0.00 H new ATOM 0 HA ILE A 20 10.886 -0.910 2.709 1.00 0.00 H new ATOM 0 HB ILE A 20 9.942 -1.054 -0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.868 0.779 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.711 -0.480 0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.437 -2.882 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.150 -3.310 0.798 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.180 -2.789 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.418 0.300 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.932 -1.403 2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.107 -0.124 3.365 1.00 0.00 H new ATOM 198 N ARG A 21 12.075 -3.022 1.984 1.00 0.00 N ATOM 199 CA ARG A 21 13.026 -4.122 1.765 1.00 0.00 C ATOM 200 C ARG A 21 12.358 -5.327 1.101 1.00 0.00 C ATOM 201 O ARG A 21 11.178 -5.273 0.765 1.00 0.00 O ATOM 202 CB ARG A 21 13.713 -4.513 3.102 1.00 0.00 C ATOM 203 CG ARG A 21 12.726 -4.948 4.208 1.00 0.00 C ATOM 204 CD ARG A 21 11.973 -6.220 3.805 1.00 0.00 C ATOM 205 NE ARG A 21 12.920 -7.286 3.466 1.00 0.00 N ATOM 206 CZ ARG A 21 13.678 -7.850 4.404 1.00 0.00 C ATOM 207 NH1 ARG A 21 13.585 -7.455 5.643 1.00 0.00 N ATOM 208 NH2 ARG A 21 14.510 -8.804 4.089 1.00 0.00 N ATOM 0 H ARG A 21 11.398 -3.201 2.725 1.00 0.00 H new ATOM 0 HA ARG A 21 13.794 -3.773 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.415 -5.326 2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.296 -3.665 3.462 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.269 -5.122 5.137 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.014 -4.146 4.401 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.328 -6.543 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.327 -6.013 2.952 1.00 0.00 H new ATOM 0 HE ARG A 21 12.999 -7.600 2.499 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.931 -6.713 5.894 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.166 -7.888 6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.581 -9.120 3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.089 -9.234 4.810 1.00 0.00 H new ATOM 222 N GLU A 22 13.134 -6.393 0.886 1.00 0.00 N ATOM 223 CA GLU A 22 12.643 -7.620 0.227 1.00 0.00 C ATOM 224 C GLU A 22 12.426 -7.323 -1.251 1.00 0.00 C ATOM 225 O GLU A 22 12.658 -8.184 -2.099 1.00 0.00 O ATOM 226 CB GLU A 22 11.325 -8.136 0.876 1.00 0.00 C ATOM 227 CG GLU A 22 10.880 -9.488 0.277 1.00 0.00 C ATOM 228 CD GLU A 22 10.541 -9.375 -1.206 1.00 0.00 C ATOM 229 OE1 GLU A 22 9.662 -8.596 -1.536 1.00 0.00 O ATOM 230 OE2 GLU A 22 11.165 -10.071 -1.990 1.00 0.00 O ATOM 0 H GLU A 22 14.116 -6.436 1.160 1.00 0.00 H new ATOM 0 HA GLU A 22 13.387 -8.407 0.349 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.468 -8.245 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.536 -7.398 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.674 -10.223 0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.010 -9.856 0.820 1.00 0.00 H new ATOM 237 N LYS A 23 11.987 -6.085 -1.523 1.00 0.00 N ATOM 238 CA LYS A 23 11.712 -5.565 -2.859 1.00 0.00 C ATOM 239 C LYS A 23 11.853 -6.649 -3.931 1.00 0.00 C ATOM 240 O LYS A 23 12.940 -7.180 -4.151 1.00 0.00 O ATOM 241 CB LYS A 23 12.665 -4.380 -3.090 1.00 0.00 C ATOM 242 CG LYS A 23 12.335 -3.553 -4.354 1.00 0.00 C ATOM 243 CD LYS A 23 12.446 -4.306 -5.707 1.00 0.00 C ATOM 244 CE LYS A 23 13.866 -4.856 -5.949 1.00 0.00 C ATOM 245 NZ LYS A 23 14.845 -3.734 -5.967 1.00 0.00 N ATOM 0 H LYS A 23 11.809 -5.399 -0.789 1.00 0.00 H new ATOM 0 HA LYS A 23 10.678 -5.228 -2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.633 -3.725 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.685 -4.756 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.320 -3.168 -4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.002 -2.691 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.731 -5.129 -5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.175 -3.632 -6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 23 14.129 -5.567 -5.166 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.900 -5.396 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.420 -3.789 -6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.335 -2.828 -5.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.464 -3.800 -5.134 1.00 0.00 H new HETATM 259 N NH2 A 24 10.799 -7.016 -4.608 1.00 0.00 N TER 262 NH2 A 24