USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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 Set 1.1: A 16 LYS NZ :NH3+ 172:sc= 0.041 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.0436 X(o=0.085,f=-0.17) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.090 -7.411 1.614 1.00 0.00 N ATOM 15 CA ARG A 12 -0.874 -7.730 2.410 1.00 0.00 C ATOM 16 C ARG A 12 0.300 -6.729 2.187 1.00 0.00 C ATOM 17 O ARG A 12 0.146 -5.521 2.368 1.00 0.00 O ATOM 18 CB ARG A 12 -0.545 -9.280 2.439 1.00 0.00 C ATOM 19 CG ARG A 12 -0.582 -10.106 1.123 1.00 0.00 C ATOM 20 CD ARG A 12 0.449 -9.721 0.046 1.00 0.00 C ATOM 21 NE ARG A 12 0.303 -10.548 -1.178 1.00 0.00 N ATOM 22 CZ ARG A 12 0.991 -10.343 -2.320 1.00 0.00 C ATOM 23 NH1 ARG A 12 1.893 -9.375 -2.483 1.00 0.00 N ATOM 24 NH2 ARG A 12 0.757 -11.148 -3.339 1.00 0.00 N ATOM 0 HA ARG A 12 -1.102 -7.537 3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.452 -9.392 2.864 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.242 -9.747 3.135 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.438 -11.157 1.375 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.578 -10.016 0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.331 -8.668 -0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.455 -9.840 0.447 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.361 -11.322 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.098 -8.734 -1.716 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.379 -9.275 -3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.072 -11.899 -3.249 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.261 -11.020 -4.217 1.00 0.00 H new ATOM 38 N ALA A 13 1.478 -7.270 1.876 1.00 0.00 N ATOM 39 CA ALA A 13 2.773 -6.570 1.824 1.00 0.00 C ATOM 40 C ALA A 13 2.967 -5.459 0.765 1.00 0.00 C ATOM 41 O ALA A 13 3.256 -4.304 1.097 1.00 0.00 O ATOM 42 CB ALA A 13 3.718 -7.741 1.472 1.00 0.00 C ATOM 0 H ALA A 13 1.565 -8.259 1.641 1.00 0.00 H new ATOM 0 HA ALA A 13 2.924 -6.023 2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.741 -7.373 1.396 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.662 -8.500 2.252 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.418 -8.177 0.519 1.00 0.00 H new ATOM 48 N LEU A 14 2.796 -5.854 -0.510 1.00 0.00 N ATOM 49 CA LEU A 14 2.923 -4.945 -1.669 1.00 0.00 C ATOM 50 C LEU A 14 1.770 -3.930 -1.772 1.00 0.00 C ATOM 51 O LEU A 14 2.014 -2.758 -2.044 1.00 0.00 O ATOM 52 CB LEU A 14 3.119 -5.792 -2.968 1.00 0.00 C ATOM 53 CG LEU A 14 3.905 -5.132 -4.133 1.00 0.00 C ATOM 54 CD1 LEU A 14 3.115 -4.078 -4.932 1.00 0.00 C ATOM 55 CD2 LEU A 14 5.233 -4.552 -3.624 1.00 0.00 C ATOM 0 H LEU A 14 2.565 -6.813 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 14 3.808 -4.325 -1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.631 -6.715 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.134 -6.072 -3.341 1.00 0.00 H new ATOM 0 HG LEU A 14 4.100 -5.935 -4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.746 -3.673 -5.723 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.232 -4.542 -5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.807 -3.272 -4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.771 -4.093 -4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.033 -3.800 -2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.839 -5.351 -3.196 1.00 0.00 H new ATOM 67 N ILE A 15 0.559 -4.407 -1.449 1.00 0.00 N ATOM 68 CA ILE A 15 -0.635 -3.616 -1.120 1.00 0.00 C ATOM 69 C ILE A 15 -0.352 -2.489 -0.060 1.00 0.00 C ATOM 70 O ILE A 15 -0.717 -1.349 -0.313 1.00 0.00 O ATOM 71 CB ILE A 15 -1.732 -4.674 -0.712 1.00 0.00 C ATOM 72 CG1 ILE A 15 -2.063 -5.716 -1.852 1.00 0.00 C ATOM 73 CG2 ILE A 15 -3.051 -3.976 -0.280 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.280 -7.045 -1.781 1.00 0.00 C ATOM 0 H ILE A 15 0.377 -5.410 -1.408 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.990 -3.028 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.299 -5.222 0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.129 -5.940 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.866 -5.249 -2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.788 -4.730 -0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.857 -3.329 0.575 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.434 -3.379 -1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.581 -7.689 -2.607 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.211 -6.842 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.494 -7.544 -0.836 1.00 0.00 H new ATOM 86 N LYS A 16 0.281 -2.775 1.087 1.00 0.00 N ATOM 87 CA LYS A 16 0.640 -1.743 2.109 1.00 0.00 C ATOM 88 C LYS A 16 1.826 -0.788 1.772 1.00 0.00 C ATOM 89 O LYS A 16 1.771 0.368 2.191 1.00 0.00 O ATOM 90 CB LYS A 16 0.645 -2.407 3.509 1.00 0.00 C ATOM 91 CG LYS A 16 -0.753 -2.613 4.176 1.00 0.00 C ATOM 92 CD LYS A 16 -2.008 -2.811 3.271 1.00 0.00 C ATOM 93 CE LYS A 16 -3.279 -3.101 4.090 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.461 -3.245 3.224 1.00 0.00 N ATOM 0 H LYS A 16 0.564 -3.720 1.345 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.144 -0.986 2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.132 -3.378 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.257 -1.799 4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.680 -3.482 4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.942 -1.750 4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.163 -1.916 2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.828 -3.634 2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.139 -4.013 4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.446 -2.293 4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.269 -3.572 3.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.690 -2.327 2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.260 -3.938 2.475 1.00 0.00 H new ATOM 108 N ARG A 17 2.866 -1.214 1.026 1.00 0.00 N ATOM 109 CA ARG A 17 3.830 -0.271 0.357 1.00 0.00 C ATOM 110 C ARG A 17 3.176 0.707 -0.689 1.00 0.00 C ATOM 111 O ARG A 17 3.373 1.930 -0.609 1.00 0.00 O ATOM 112 CB ARG A 17 5.004 -1.096 -0.262 1.00 0.00 C ATOM 113 CG ARG A 17 6.280 -1.231 0.595 1.00 0.00 C ATOM 114 CD ARG A 17 6.033 -1.965 1.916 1.00 0.00 C ATOM 115 NE ARG A 17 7.290 -2.198 2.668 1.00 0.00 N ATOM 116 CZ ARG A 17 7.362 -2.870 3.835 1.00 0.00 C ATOM 117 NH1 ARG A 17 6.310 -3.407 4.450 1.00 0.00 N ATOM 118 NH2 ARG A 17 8.546 -3.004 4.402 1.00 0.00 N ATOM 0 H ARG A 17 3.072 -2.199 0.863 1.00 0.00 H new ATOM 0 HA ARG A 17 4.212 0.397 1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.636 -2.097 -0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.279 -0.638 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.040 -1.765 0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.678 -0.238 0.805 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.346 -1.383 2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.549 -2.921 1.714 1.00 0.00 H new ATOM 0 HE ARG A 17 8.156 -1.826 2.277 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.381 -3.322 4.039 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.434 -3.904 5.332 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.373 -2.605 3.957 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.635 -3.507 5.285 1.00 0.00 H new ATOM 132 N ILE A 18 2.352 0.180 -1.628 1.00 0.00 N ATOM 133 CA ILE A 18 1.491 1.026 -2.511 1.00 0.00 C ATOM 134 C ILE A 18 0.531 1.942 -1.694 1.00 0.00 C ATOM 135 O ILE A 18 0.651 3.139 -1.906 1.00 0.00 O ATOM 136 CB ILE A 18 0.828 0.311 -3.746 1.00 0.00 C ATOM 137 CG1 ILE A 18 -0.095 -0.885 -3.400 1.00 0.00 C ATOM 138 CG2 ILE A 18 1.898 -0.105 -4.788 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.604 -0.570 -3.223 1.00 0.00 C ATOM 0 H ILE A 18 2.261 -0.822 -1.798 1.00 0.00 H new ATOM 0 HA ILE A 18 2.197 1.686 -3.015 1.00 0.00 H new ATOM 0 HB ILE A 18 0.166 1.062 -4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.007 -1.633 -4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.268 -1.340 -2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.413 -0.597 -5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.427 0.781 -5.140 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.608 -0.792 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.142 -1.488 -2.984 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.733 0.148 -2.413 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.999 -0.149 -4.148 1.00 0.00 H new ATOM 151 N GLN A 19 -0.304 1.487 -0.723 1.00 0.00 N ATOM 152 CA GLN A 19 -1.134 2.423 0.116 1.00 0.00 C ATOM 153 C GLN A 19 -0.340 3.429 1.007 1.00 0.00 C ATOM 154 O GLN A 19 -0.780 4.562 1.196 1.00 0.00 O ATOM 155 CB GLN A 19 -2.253 1.817 1.005 1.00 0.00 C ATOM 156 CG GLN A 19 -3.130 0.697 0.420 1.00 0.00 C ATOM 157 CD GLN A 19 -4.420 0.447 1.216 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.397 -0.107 2.314 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.565 0.842 0.683 1.00 0.00 N ATOM 0 H GLN A 19 -0.427 0.500 -0.497 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.613 2.943 -0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.785 1.432 1.911 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.912 2.630 1.308 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.390 0.950 -0.608 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.551 -0.226 0.384 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.572 1.300 -0.228 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.440 0.688 1.183 1.00 0.00 H new ATOM 168 N ALA A 20 0.845 3.059 1.521 1.00 0.00 N ATOM 169 CA ALA A 20 1.824 4.052 2.059 1.00 0.00 C ATOM 170 C ALA A 20 2.081 5.281 1.101 1.00 0.00 C ATOM 171 O ALA A 20 1.975 6.422 1.554 1.00 0.00 O ATOM 172 CB ALA A 20 3.123 3.311 2.450 1.00 0.00 C ATOM 0 H ALA A 20 1.158 2.090 1.581 1.00 0.00 H new ATOM 0 HA ALA A 20 1.390 4.508 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.845 4.026 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.900 2.563 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.541 2.821 1.571 1.00 0.00 H new ATOM 178 N MET A 21 2.325 5.048 -0.207 1.00 0.00 N ATOM 179 CA MET A 21 2.202 6.109 -1.268 1.00 0.00 C ATOM 180 C MET A 21 0.771 6.599 -1.794 1.00 0.00 C ATOM 181 O MET A 21 0.628 7.786 -2.097 1.00 0.00 O ATOM 182 CB MET A 21 3.066 5.677 -2.492 1.00 0.00 C ATOM 183 CG MET A 21 4.581 5.528 -2.245 1.00 0.00 C ATOM 184 SD MET A 21 5.287 7.109 -1.732 1.00 0.00 S ATOM 185 CE MET A 21 6.998 6.627 -1.432 1.00 0.00 C ATOM 0 H MET A 21 2.610 4.138 -0.568 1.00 0.00 H new ATOM 0 HA MET A 21 2.540 6.996 -0.732 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.685 4.724 -2.860 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.920 6.407 -3.288 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.759 4.775 -1.477 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.073 5.179 -3.153 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.569 7.496 -1.107 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.030 5.861 -0.657 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.431 6.232 -2.351 1.00 0.00 H new ATOM 195 N ILE A 22 -0.252 5.714 -1.924 1.00 0.00 N ATOM 196 CA ILE A 22 -1.565 5.996 -2.617 1.00 0.00 C ATOM 197 C ILE A 22 -2.593 6.982 -1.948 1.00 0.00 C ATOM 198 O ILE A 22 -2.814 8.051 -2.531 1.00 0.00 O ATOM 199 CB ILE A 22 -2.021 4.627 -3.339 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.368 4.427 -4.754 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.522 4.322 -3.571 1.00 0.00 C ATOM 202 CD1 ILE A 22 0.142 4.205 -4.807 1.00 0.00 C ATOM 0 H ILE A 22 -0.200 4.767 -1.549 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.444 6.736 -3.408 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.671 3.950 -2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.851 3.573 -5.230 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.601 5.303 -5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.625 3.358 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.040 4.293 -2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.959 5.101 -4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.456 4.082 -5.844 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.652 5.065 -4.373 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.398 3.309 -4.242 1.00 0.00 H new