USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 110 hydrogens (0 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0417 X(o=-0.042,f=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.370 -7.111 1.317 1.00 0.00 N ATOM 15 CA ARG A 12 -1.178 -7.554 2.094 1.00 0.00 C ATOM 16 C ARG A 12 0.029 -6.567 2.135 1.00 0.00 C ATOM 17 O ARG A 12 -0.125 -5.369 2.378 1.00 0.00 O ATOM 18 CB ARG A 12 -0.931 -9.111 1.993 1.00 0.00 C ATOM 19 CG ARG A 12 -0.794 -9.788 0.604 1.00 0.00 C ATOM 20 CD ARG A 12 0.521 -9.510 -0.146 1.00 0.00 C ATOM 21 NE ARG A 12 0.572 -10.221 -1.448 1.00 0.00 N ATOM 22 CZ ARG A 12 1.628 -10.191 -2.288 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.764 -9.546 -2.031 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.530 -10.842 -3.431 1.00 0.00 N ATOM 0 HA ARG A 12 -1.424 -7.449 3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.021 -9.331 2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.752 -9.604 2.514 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.896 -10.865 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.624 -9.462 -0.022 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.625 -8.438 -0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.364 -9.820 0.471 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.243 -10.767 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.873 -9.035 -1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.525 -9.563 -2.710 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.674 -11.348 -3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.310 -10.839 -4.088 1.00 0.00 H new ATOM 38 N ALA A 13 1.222 -7.133 1.983 1.00 0.00 N ATOM 39 CA ALA A 13 2.527 -6.485 2.192 1.00 0.00 C ATOM 40 C ALA A 13 2.988 -5.290 1.307 1.00 0.00 C ATOM 41 O ALA A 13 3.122 -4.160 1.795 1.00 0.00 O ATOM 42 CB ALA A 13 3.412 -7.730 1.910 1.00 0.00 C ATOM 0 H ALA A 13 1.317 -8.107 1.696 1.00 0.00 H new ATOM 0 HA ALA A 13 2.549 -5.973 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.463 -7.461 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.167 -8.519 2.621 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.228 -8.085 0.896 1.00 0.00 H new ATOM 48 N LEU A 14 3.155 -5.540 -0.002 1.00 0.00 N ATOM 49 CA LEU A 14 3.373 -4.490 -1.019 1.00 0.00 C ATOM 50 C LEU A 14 2.108 -3.659 -1.339 1.00 0.00 C ATOM 51 O LEU A 14 2.235 -2.503 -1.726 1.00 0.00 O ATOM 52 CB LEU A 14 4.204 -5.013 -2.216 1.00 0.00 C ATOM 53 CG LEU A 14 3.534 -5.020 -3.619 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.533 -4.621 -4.705 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.807 -6.355 -3.821 1.00 0.00 C ATOM 0 H LEU A 14 3.143 -6.483 -0.391 1.00 0.00 H new ATOM 0 HA LEU A 14 4.015 -3.725 -0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.111 -4.412 -2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.513 -6.033 -1.988 1.00 0.00 H new ATOM 0 HG LEU A 14 2.762 -4.255 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.039 -4.634 -5.676 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.909 -3.618 -4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.364 -5.326 -4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.335 -6.367 -4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.524 -7.173 -3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.045 -6.475 -3.051 1.00 0.00 H new ATOM 67 N ILE A 15 0.907 -4.257 -1.229 1.00 0.00 N ATOM 68 CA ILE A 15 -0.370 -3.514 -1.116 1.00 0.00 C ATOM 69 C ILE A 15 -0.286 -2.367 -0.037 1.00 0.00 C ATOM 70 O ILE A 15 -0.659 -1.247 -0.350 1.00 0.00 O ATOM 71 CB ILE A 15 -1.538 -4.536 -0.904 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.717 -5.532 -2.108 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.885 -3.797 -0.656 1.00 0.00 C ATOM 74 CD1 ILE A 15 -0.956 -6.860 -1.972 1.00 0.00 C ATOM 0 H ILE A 15 0.791 -5.270 -1.216 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.581 -2.982 -2.043 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.261 -5.121 -0.027 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.779 -5.749 -2.225 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.391 -5.036 -3.022 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.680 -4.528 -0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.800 -3.174 0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.120 -3.171 -1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.143 -7.478 -2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.112 -6.660 -1.889 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.297 -7.385 -1.080 1.00 0.00 H new ATOM 86 N LYS A 16 0.250 -2.610 1.167 1.00 0.00 N ATOM 87 CA LYS A 16 0.557 -1.542 2.162 1.00 0.00 C ATOM 88 C LYS A 16 1.774 -0.615 1.828 1.00 0.00 C ATOM 89 O LYS A 16 1.716 0.557 2.196 1.00 0.00 O ATOM 90 CB LYS A 16 0.477 -2.164 3.579 1.00 0.00 C ATOM 91 CG LYS A 16 -0.960 -2.335 4.172 1.00 0.00 C ATOM 92 CD LYS A 16 -2.170 -2.550 3.203 1.00 0.00 C ATOM 93 CE LYS A 16 -3.494 -2.931 3.896 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.065 -1.836 4.704 1.00 0.00 N ATOM 0 H LYS A 16 0.487 -3.548 1.490 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.209 -0.768 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.956 -3.143 3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.058 -1.543 4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.933 -3.184 4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.174 -1.450 4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.326 -1.636 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.911 -3.332 2.490 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.219 -3.231 3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.325 -3.796 4.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.952 -2.155 5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.390 -1.564 5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.256 -1.017 4.093 1.00 0.00 H new ATOM 108 N ARG A 17 2.839 -1.073 1.129 1.00 0.00 N ATOM 109 CA ARG A 17 3.804 -0.156 0.412 1.00 0.00 C ATOM 110 C ARG A 17 3.128 0.848 -0.612 1.00 0.00 C ATOM 111 O ARG A 17 3.254 2.075 -0.479 1.00 0.00 O ATOM 112 CB ARG A 17 4.916 -0.991 -0.308 1.00 0.00 C ATOM 113 CG ARG A 17 5.830 -1.889 0.562 1.00 0.00 C ATOM 114 CD ARG A 17 6.707 -1.118 1.558 1.00 0.00 C ATOM 115 NE ARG A 17 7.612 -2.030 2.301 1.00 0.00 N ATOM 116 CZ ARG A 17 8.471 -1.633 3.262 1.00 0.00 C ATOM 117 NH1 ARG A 17 8.610 -0.370 3.661 1.00 0.00 N ATOM 118 NH2 ARG A 17 9.219 -2.552 3.843 1.00 0.00 N ATOM 0 H ARG A 17 3.065 -2.063 1.037 1.00 0.00 H new ATOM 0 HA ARG A 17 4.241 0.469 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.430 -1.627 -1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.554 -0.296 -0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.208 -2.595 1.113 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.474 -2.476 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.297 -0.373 1.025 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.073 -0.579 2.262 1.00 0.00 H new ATOM 0 HE ARG A 17 7.582 -3.023 2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.047 0.365 3.233 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.280 -0.138 4.394 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.137 -3.529 3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.879 -2.285 4.574 1.00 0.00 H new ATOM 132 N ILE A 18 2.354 0.323 -1.591 1.00 0.00 N ATOM 133 CA ILE A 18 1.512 1.147 -2.512 1.00 0.00 C ATOM 134 C ILE A 18 0.458 2.025 -1.767 1.00 0.00 C ATOM 135 O ILE A 18 0.376 3.191 -2.123 1.00 0.00 O ATOM 136 CB ILE A 18 0.947 0.384 -3.772 1.00 0.00 C ATOM 137 CG1 ILE A 18 -0.059 -0.757 -3.473 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.094 -0.134 -4.679 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.550 -0.366 -3.290 1.00 0.00 C ATOM 0 H ILE A 18 2.291 -0.679 -1.770 1.00 0.00 H new ATOM 0 HA ILE A 18 2.216 1.853 -2.953 1.00 0.00 H new ATOM 0 HB ILE A 18 0.367 1.142 -4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.002 -1.481 -4.286 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.269 -1.266 -2.567 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.671 -0.655 -5.538 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.693 0.708 -5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.724 -0.820 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.138 -1.261 -3.087 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.644 0.328 -2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.916 0.110 -4.200 1.00 0.00 H new ATOM 151 N GLN A 19 -0.285 1.552 -0.736 1.00 0.00 N ATOM 152 CA GLN A 19 -1.236 2.415 0.043 1.00 0.00 C ATOM 153 C GLN A 19 -0.556 3.480 0.958 1.00 0.00 C ATOM 154 O GLN A 19 -1.044 4.605 1.066 1.00 0.00 O ATOM 155 CB GLN A 19 -2.301 1.640 0.868 1.00 0.00 C ATOM 156 CG GLN A 19 -3.231 0.725 0.046 1.00 0.00 C ATOM 157 CD GLN A 19 -4.554 0.354 0.734 1.00 0.00 C ATOM 158 OE1 GLN A 19 -5.414 1.205 0.958 1.00 0.00 O ATOM 159 NE2 GLN A 19 -4.763 -0.912 1.056 1.00 0.00 N ATOM 0 H GLN A 19 -0.251 0.583 -0.418 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.752 2.940 -0.761 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.788 1.033 1.614 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.913 2.361 1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.457 1.218 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.694 -0.193 -0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.045 -1.612 0.867 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.642 -1.189 1.493 1.00 0.00 H new ATOM 168 N ALA A 20 0.613 3.173 1.539 1.00 0.00 N ATOM 169 CA ALA A 20 1.552 4.220 2.059 1.00 0.00 C ATOM 170 C ALA A 20 1.836 5.408 1.066 1.00 0.00 C ATOM 171 O ALA A 20 1.772 6.565 1.490 1.00 0.00 O ATOM 172 CB ALA A 20 2.861 3.542 2.518 1.00 0.00 C ATOM 0 H ALA A 20 0.944 2.217 1.668 1.00 0.00 H new ATOM 0 HA ALA A 20 1.053 4.695 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.549 4.298 2.897 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.641 2.823 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.319 3.026 1.674 1.00 0.00 H new ATOM 178 N MET A 21 2.044 5.129 -0.242 1.00 0.00 N ATOM 179 CA MET A 21 1.945 6.170 -1.318 1.00 0.00 C ATOM 180 C MET A 21 0.497 6.703 -1.713 1.00 0.00 C ATOM 181 O MET A 21 0.332 7.908 -1.918 1.00 0.00 O ATOM 182 CB MET A 21 2.672 5.663 -2.602 1.00 0.00 C ATOM 183 CG MET A 21 4.153 5.269 -2.457 1.00 0.00 C ATOM 184 SD MET A 21 5.141 6.714 -2.013 1.00 0.00 S ATOM 185 CE MET A 21 6.767 5.955 -1.827 1.00 0.00 C ATOM 0 H MET A 21 2.281 4.199 -0.587 1.00 0.00 H new ATOM 0 HA MET A 21 2.424 7.040 -0.868 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.127 4.798 -2.981 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.601 6.442 -3.361 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.259 4.498 -1.694 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.517 4.844 -3.392 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.495 6.718 -1.552 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.726 5.194 -1.047 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.063 5.493 -2.769 1.00 0.00 H new ATOM 195 N ILE A 22 -0.495 5.805 -1.910 1.00 0.00 N ATOM 196 CA ILE A 22 -1.850 6.106 -2.496 1.00 0.00 C ATOM 197 C ILE A 22 -2.926 6.826 -1.585 1.00 0.00 C ATOM 198 O ILE A 22 -3.187 8.005 -1.854 1.00 0.00 O ATOM 199 CB ILE A 22 -2.156 4.865 -3.454 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.268 4.908 -4.758 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.602 4.540 -3.910 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.655 3.565 -5.160 1.00 0.00 C ATOM 0 H ILE A 22 -0.387 4.821 -1.664 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.898 6.999 -3.120 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.916 4.065 -2.754 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.877 5.275 -5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.464 5.629 -4.610 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.591 3.661 -4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.223 4.342 -3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.009 5.388 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.062 3.692 -6.066 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.015 3.202 -4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.450 2.843 -5.345 1.00 0.00 H new