USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 128 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0607) USER MOD Single : A 5 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.011) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.529 0.042 0.992 1.00 34.35 N ATOM 2 CA LYS A 1 2.043 -0.062 -0.368 1.00 74.20 C ATOM 3 C LYS A 1 3.220 -1.030 -0.433 1.00 32.15 C ATOM 4 O LYS A 1 4.206 -0.871 0.287 1.00 61.31 O ATOM 5 CB LYS A 1 2.472 1.315 -0.879 1.00 62.24 C ATOM 6 CG LYS A 1 1.789 1.723 -2.173 1.00 3.50 C ATOM 7 CD LYS A 1 2.204 0.829 -3.329 1.00 43.43 C ATOM 8 CE LYS A 1 3.428 1.378 -4.047 1.00 52.41 C ATOM 9 NZ LYS A 1 3.091 2.553 -4.899 1.00 32.33 N ATOM 0 H1 LYS A 1 0.729 0.706 1.011 1.00 34.35 H new ATOM 0 H2 LYS A 1 1.210 -0.894 1.315 1.00 34.35 H new ATOM 0 H3 LYS A 1 2.281 0.388 1.622 1.00 34.35 H new ATOM 0 HA LYS A 1 1.245 -0.446 -1.003 1.00 74.20 H new ATOM 0 HB2 LYS A 1 2.257 2.061 -0.114 1.00 62.24 H new ATOM 0 HB3 LYS A 1 3.551 1.317 -1.031 1.00 62.24 H new ATOM 0 HG2 LYS A 1 0.708 1.675 -2.045 1.00 3.50 H new ATOM 0 HG3 LYS A 1 2.037 2.759 -2.406 1.00 3.50 H new ATOM 0 HD2 LYS A 1 2.418 -0.173 -2.957 1.00 43.43 H new ATOM 0 HD3 LYS A 1 1.378 0.737 -4.034 1.00 43.43 H new ATOM 0 HE2 LYS A 1 4.181 1.666 -3.313 1.00 52.41 H new ATOM 0 HE3 LYS A 1 3.868 0.595 -4.665 1.00 52.41 H new ATOM 0 HZ1 LYS A 1 3.888 2.761 -5.534 1.00 32.33 H new ATOM 0 HZ2 LYS A 1 2.244 2.341 -5.464 1.00 32.33 H new ATOM 0 HZ3 LYS A 1 2.906 3.379 -4.294 1.00 32.33 H new ATOM 23 N ARG A 2 3.110 -2.032 -1.299 1.00 53.42 N ATOM 24 CA ARG A 2 4.165 -3.025 -1.457 1.00 44.54 C ATOM 25 C ARG A 2 5.189 -2.570 -2.493 1.00 40.55 C ATOM 26 O ARG A 2 4.871 -2.429 -3.675 1.00 33.23 O ATOM 27 CB ARG A 2 3.570 -4.372 -1.871 1.00 11.34 C ATOM 28 CG ARG A 2 3.093 -5.212 -0.698 1.00 33.25 C ATOM 29 CD ARG A 2 4.161 -6.195 -0.245 1.00 62.12 C ATOM 30 NE ARG A 2 4.139 -7.427 -1.030 1.00 3.34 N ATOM 31 CZ ARG A 2 4.683 -8.568 -0.621 1.00 44.24 C ATOM 32 NH1 ARG A 2 5.288 -8.634 0.557 1.00 43.54 N ATOM 33 NH2 ARG A 2 4.622 -9.646 -1.392 1.00 65.30 N ATOM 0 H ARG A 2 2.300 -2.177 -1.902 1.00 53.42 H new ATOM 0 HA ARG A 2 4.669 -3.138 -0.497 1.00 44.54 H new ATOM 0 HB2 ARG A 2 2.733 -4.198 -2.547 1.00 11.34 H new ATOM 0 HB3 ARG A 2 4.318 -4.934 -2.429 1.00 11.34 H new ATOM 0 HG2 ARG A 2 2.822 -4.559 0.132 1.00 33.25 H new ATOM 0 HG3 ARG A 2 2.193 -5.757 -0.982 1.00 33.25 H new ATOM 0 HD2 ARG A 2 5.142 -5.729 -0.330 1.00 62.12 H new ATOM 0 HD3 ARG A 2 4.011 -6.433 0.808 1.00 62.12 H new ATOM 0 HE ARG A 2 3.681 -7.410 -1.941 1.00 3.34 H new ATOM 0 HH11 ARG A 2 5.337 -7.807 1.152 1.00 43.54 H new ATOM 0 HH12 ARG A 2 5.705 -9.512 0.868 1.00 43.54 H new ATOM 0 HH21 ARG A 2 4.157 -9.599 -2.299 1.00 65.30 H new ATOM 0 HH22 ARG A 2 5.040 -10.522 -1.078 1.00 65.30 H new ATOM 47 N ILE A 3 6.418 -2.340 -2.043 1.00 33.44 N ATOM 48 CA ILE A 3 7.487 -1.902 -2.931 1.00 23.04 C ATOM 49 C ILE A 3 8.361 -3.076 -3.360 1.00 1.31 C ATOM 50 O ILE A 3 9.276 -2.919 -4.169 1.00 32.40 O ATOM 51 CB ILE A 3 8.373 -0.835 -2.261 1.00 22.13 C ATOM 52 CG1 ILE A 3 8.525 -1.131 -0.767 1.00 60.23 C ATOM 53 CG2 ILE A 3 7.785 0.552 -2.474 1.00 62.32 C ATOM 54 CD1 ILE A 3 9.080 -2.508 -0.478 1.00 34.43 C ATOM 0 H ILE A 3 6.698 -2.450 -1.068 1.00 33.44 H new ATOM 0 HA ILE A 3 7.010 -1.467 -3.809 1.00 23.04 H new ATOM 0 HB ILE A 3 9.361 -0.864 -2.721 1.00 22.13 H new ATOM 0 HG12 ILE A 3 9.181 -0.383 -0.321 1.00 60.23 H new ATOM 0 HG13 ILE A 3 7.553 -1.031 -0.284 1.00 60.23 H new ATOM 0 HG21 ILE A 3 8.422 1.295 -1.995 1.00 62.32 H new ATOM 0 HG22 ILE A 3 7.724 0.761 -3.542 1.00 62.32 H new ATOM 0 HG23 ILE A 3 6.787 0.595 -2.038 1.00 62.32 H new ATOM 0 HD11 ILE A 3 9.161 -2.649 0.600 1.00 34.43 H new ATOM 0 HD12 ILE A 3 8.413 -3.264 -0.894 1.00 34.43 H new ATOM 0 HD13 ILE A 3 10.066 -2.605 -0.932 1.00 34.43 H new ATOM 66 N VAL A 4 8.072 -4.253 -2.814 1.00 11.42 N ATOM 67 CA VAL A 4 8.829 -5.455 -3.142 1.00 41.52 C ATOM 68 C VAL A 4 8.805 -5.726 -4.642 1.00 64.22 C ATOM 69 O VAL A 4 9.714 -6.357 -5.182 1.00 53.25 O ATOM 70 CB VAL A 4 8.277 -6.686 -2.400 1.00 2.02 C ATOM 71 CG1 VAL A 4 6.826 -6.935 -2.783 1.00 2.54 C ATOM 72 CG2 VAL A 4 9.131 -7.910 -2.691 1.00 64.54 C ATOM 0 H VAL A 4 7.319 -4.400 -2.142 1.00 11.42 H new ATOM 0 HA VAL A 4 9.856 -5.279 -2.823 1.00 41.52 H new ATOM 0 HB VAL A 4 8.316 -6.490 -1.328 1.00 2.02 H new ATOM 0 HG11 VAL A 4 6.453 -7.809 -2.249 1.00 2.54 H new ATOM 0 HG12 VAL A 4 6.225 -6.065 -2.519 1.00 2.54 H new ATOM 0 HG13 VAL A 4 6.758 -7.110 -3.857 1.00 2.54 H new ATOM 0 HG21 VAL A 4 8.727 -8.771 -2.159 1.00 64.54 H new ATOM 0 HG22 VAL A 4 9.126 -8.111 -3.762 1.00 64.54 H new ATOM 0 HG23 VAL A 4 10.154 -7.727 -2.361 1.00 64.54 H new ATOM 82 N GLN A 5 7.761 -5.245 -5.309 1.00 32.54 N ATOM 83 CA GLN A 5 7.619 -5.437 -6.747 1.00 61.01 C ATOM 84 C GLN A 5 8.670 -4.637 -7.509 1.00 44.11 C ATOM 85 O GLN A 5 9.042 -4.990 -8.629 1.00 0.45 O ATOM 86 CB GLN A 5 6.218 -5.024 -7.202 1.00 63.53 C ATOM 87 CG GLN A 5 5.876 -3.578 -6.882 1.00 71.35 C ATOM 88 CD GLN A 5 4.657 -3.086 -7.638 1.00 21.31 C ATOM 89 OE1 GLN A 5 3.698 -2.596 -7.041 1.00 5.24 O ATOM 90 NE2 GLN A 5 4.687 -3.215 -8.959 1.00 45.32 N ATOM 0 H GLN A 5 7.001 -4.720 -4.876 1.00 32.54 H new ATOM 0 HA GLN A 5 7.767 -6.495 -6.963 1.00 61.01 H new ATOM 0 HB2 GLN A 5 6.134 -5.179 -8.278 1.00 63.53 H new ATOM 0 HB3 GLN A 5 5.484 -5.676 -6.728 1.00 63.53 H new ATOM 0 HG2 GLN A 5 5.699 -3.479 -5.811 1.00 71.35 H new ATOM 0 HG3 GLN A 5 6.729 -2.945 -7.124 1.00 71.35 H new ATOM 0 HE21 GLN A 5 5.502 -3.627 -9.413 1.00 45.32 H new ATOM 0 HE22 GLN A 5 3.895 -2.902 -9.520 1.00 45.32 H new ATOM 99 N ARG A 6 9.146 -3.558 -6.895 1.00 74.22 N ATOM 100 CA ARG A 6 10.153 -2.707 -7.517 1.00 21.24 C ATOM 101 C ARG A 6 11.534 -3.352 -7.437 1.00 73.33 C ATOM 102 O ARG A 6 12.402 -3.087 -8.269 1.00 2.42 O ATOM 103 CB ARG A 6 10.180 -1.335 -6.840 1.00 70.23 C ATOM 104 CG ARG A 6 8.889 -0.550 -7.004 1.00 50.15 C ATOM 105 CD ARG A 6 8.894 0.269 -8.286 1.00 60.30 C ATOM 106 NE ARG A 6 9.600 1.537 -8.123 1.00 30.33 N ATOM 107 CZ ARG A 6 9.561 2.520 -9.015 1.00 70.23 C ATOM 108 NH1 ARG A 6 8.853 2.382 -10.128 1.00 65.40 N ATOM 109 NH2 ARG A 6 10.230 3.644 -8.795 1.00 42.22 N ATOM 0 H ARG A 6 8.850 -3.253 -5.968 1.00 74.22 H new ATOM 0 HA ARG A 6 9.889 -2.582 -8.567 1.00 21.24 H new ATOM 0 HB2 ARG A 6 10.382 -1.468 -5.777 1.00 70.23 H new ATOM 0 HB3 ARG A 6 11.004 -0.752 -7.251 1.00 70.23 H new ATOM 0 HG2 ARG A 6 8.043 -1.237 -7.013 1.00 50.15 H new ATOM 0 HG3 ARG A 6 8.753 0.112 -6.149 1.00 50.15 H new ATOM 0 HD2 ARG A 6 9.364 -0.308 -9.083 1.00 60.30 H new ATOM 0 HD3 ARG A 6 7.867 0.463 -8.596 1.00 60.30 H new ATOM 0 HE ARG A 6 10.154 1.675 -7.277 1.00 30.33 H new ATOM 0 HH11 ARG A 6 8.337 1.519 -10.300 1.00 65.40 H new ATOM 0 HH12 ARG A 6 8.825 3.139 -10.812 1.00 65.40 H new ATOM 0 HH21 ARG A 6 10.775 3.754 -7.940 1.00 42.22 H new ATOM 0 HH22 ARG A 6 10.199 4.398 -9.481 1.00 42.22 H new ATOM 123 N ILE A 7 11.728 -4.200 -6.433 1.00 3.45 N ATOM 124 CA ILE A 7 13.002 -4.882 -6.246 1.00 24.44 C ATOM 125 C ILE A 7 12.986 -6.263 -6.893 1.00 24.02 C ATOM 126 O ILE A 7 13.835 -6.580 -7.727 1.00 32.23 O ATOM 127 CB ILE A 7 13.347 -5.032 -4.752 1.00 42.10 C ATOM 128 CG1 ILE A 7 13.405 -3.659 -4.080 1.00 4.33 C ATOM 129 CG2 ILE A 7 14.669 -5.766 -4.585 1.00 21.15 C ATOM 130 CD1 ILE A 7 12.082 -3.214 -3.498 1.00 54.14 C ATOM 0 H ILE A 7 11.019 -4.431 -5.737 1.00 3.45 H new ATOM 0 HA ILE A 7 13.763 -4.266 -6.726 1.00 24.44 H new ATOM 0 HB ILE A 7 12.565 -5.619 -4.270 1.00 42.10 H new ATOM 0 HG12 ILE A 7 14.152 -3.683 -3.286 1.00 4.33 H new ATOM 0 HG13 ILE A 7 13.739 -2.921 -4.809 1.00 4.33 H new ATOM 0 HG21 ILE A 7 14.899 -5.864 -3.524 1.00 21.15 H new ATOM 0 HG22 ILE A 7 14.594 -6.757 -5.033 1.00 21.15 H new ATOM 0 HG23 ILE A 7 15.462 -5.204 -5.078 1.00 21.15 H new ATOM 0 HD11 ILE A 7 12.199 -2.233 -3.038 1.00 54.14 H new ATOM 0 HD12 ILE A 7 11.336 -3.157 -4.291 1.00 54.14 H new ATOM 0 HD13 ILE A 7 11.756 -3.931 -2.745 1.00 54.14 H new ATOM 142 N LYS A 8 12.014 -7.081 -6.504 1.00 61.14 N ATOM 143 CA LYS A 8 11.884 -8.428 -7.048 1.00 53.21 C ATOM 144 C LYS A 8 11.883 -8.401 -8.573 1.00 72.12 C ATOM 145 O LYS A 8 12.335 -9.346 -9.220 1.00 53.02 O ATOM 146 CB LYS A 8 10.599 -9.084 -6.538 1.00 55.31 C ATOM 147 CG LYS A 8 9.339 -8.540 -7.189 1.00 75.01 C ATOM 148 CD LYS A 8 8.921 -9.380 -8.384 1.00 64.35 C ATOM 149 CE LYS A 8 7.409 -9.414 -8.542 1.00 11.24 C ATOM 150 NZ LYS A 8 6.996 -10.125 -9.783 1.00 51.11 N ATOM 0 H LYS A 8 11.304 -6.835 -5.814 1.00 61.14 H new ATOM 0 HA LYS A 8 12.741 -9.013 -6.713 1.00 53.21 H new ATOM 0 HB2 LYS A 8 10.654 -10.158 -6.715 1.00 55.31 H new ATOM 0 HB3 LYS A 8 10.531 -8.941 -5.459 1.00 55.31 H new ATOM 0 HG2 LYS A 8 8.531 -8.519 -6.458 1.00 75.01 H new ATOM 0 HG3 LYS A 8 9.508 -7.511 -7.508 1.00 75.01 H new ATOM 0 HD2 LYS A 8 9.373 -8.976 -9.290 1.00 64.35 H new ATOM 0 HD3 LYS A 8 9.298 -10.396 -8.265 1.00 64.35 H new ATOM 0 HE2 LYS A 8 6.965 -9.906 -7.677 1.00 11.24 H new ATOM 0 HE3 LYS A 8 7.023 -8.395 -8.562 1.00 11.24 H new ATOM 0 HZ1 LYS A 8 5.958 -10.126 -9.853 1.00 51.11 H new ATOM 0 HZ2 LYS A 8 7.399 -9.641 -10.611 1.00 51.11 H new ATOM 0 HZ3 LYS A 8 7.342 -11.105 -9.753 1.00 51.11 H new ATOM 164 N ASP A 9 11.374 -7.313 -9.141 1.00 21.12 N ATOM 165 CA ASP A 9 11.317 -7.162 -10.590 1.00 61.42 C ATOM 166 C ASP A 9 12.615 -6.566 -11.126 1.00 53.40 C ATOM 167 O ASP A 9 13.009 -6.829 -12.262 1.00 54.25 O ATOM 168 CB ASP A 9 10.133 -6.279 -10.986 1.00 41.13 C ATOM 169 CG ASP A 9 9.749 -6.444 -12.444 1.00 24.23 C ATOM 170 OD1 ASP A 9 9.846 -7.578 -12.957 1.00 73.21 O ATOM 171 OD2 ASP A 9 9.354 -5.439 -13.071 1.00 73.31 O ATOM 0 H ASP A 9 10.995 -6.523 -8.620 1.00 21.12 H new ATOM 0 HA ASP A 9 11.185 -8.151 -11.029 1.00 61.42 H new ATOM 0 HB2 ASP A 9 9.276 -6.522 -10.358 1.00 41.13 H new ATOM 0 HB3 ASP A 9 10.382 -5.235 -10.795 1.00 41.13 H new ATOM 176 N PHE A 10 13.275 -5.760 -10.301 1.00 14.14 N ATOM 177 CA PHE A 10 14.527 -5.124 -10.692 1.00 0.30 C ATOM 178 C PHE A 10 15.586 -6.169 -11.028 1.00 63.24 C ATOM 179 O PHE A 10 16.281 -6.063 -12.040 1.00 74.03 O ATOM 180 CB PHE A 10 15.032 -4.212 -9.572 1.00 41.41 C ATOM 181 CG PHE A 10 15.064 -2.759 -9.951 1.00 11.52 C ATOM 182 CD1 PHE A 10 16.195 -1.993 -9.717 1.00 55.42 C ATOM 183 CD2 PHE A 10 13.963 -2.158 -10.540 1.00 73.41 C ATOM 184 CE1 PHE A 10 16.227 -0.655 -10.065 1.00 23.22 C ATOM 185 CE2 PHE A 10 13.990 -0.822 -10.890 1.00 52.32 C ATOM 186 CZ PHE A 10 15.123 -0.069 -10.651 1.00 51.12 C ATOM 0 H PHE A 10 12.963 -5.532 -9.357 1.00 14.14 H new ATOM 0 HA PHE A 10 14.338 -4.524 -11.582 1.00 0.30 H new ATOM 0 HB2 PHE A 10 14.394 -4.337 -8.697 1.00 41.41 H new ATOM 0 HB3 PHE A 10 16.035 -4.526 -9.283 1.00 41.41 H new ATOM 0 HD1 PHE A 10 17.061 -2.446 -9.258 1.00 55.42 H new ATOM 0 HD2 PHE A 10 13.073 -2.741 -10.728 1.00 73.41 H new ATOM 0 HE1 PHE A 10 17.115 -0.069 -9.878 1.00 23.22 H new ATOM 0 HE2 PHE A 10 13.126 -0.366 -11.350 1.00 52.32 H new ATOM 0 HZ PHE A 10 15.145 0.976 -10.922 1.00 51.12 H new ATOM 196 N LEU A 11 15.705 -7.179 -10.173 1.00 51.41 N ATOM 197 CA LEU A 11 16.680 -8.244 -10.378 1.00 33.51 C ATOM 198 C LEU A 11 16.415 -8.980 -11.688 1.00 3.21 C ATOM 199 O LEU A 11 15.347 -8.841 -12.284 1.00 63.33 O ATOM 200 CB LEU A 11 16.640 -9.231 -9.209 1.00 53.42 C ATOM 201 CG LEU A 11 17.512 -8.878 -8.004 1.00 31.43 C ATOM 202 CD1 LEU A 11 16.757 -7.971 -7.045 1.00 53.54 C ATOM 203 CD2 LEU A 11 17.974 -10.142 -7.292 1.00 55.11 C ATOM 0 H LEU A 11 15.138 -7.283 -9.331 1.00 51.41 H new ATOM 0 HA LEU A 11 17.670 -7.791 -10.430 1.00 33.51 H new ATOM 0 HB2 LEU A 11 15.608 -9.322 -8.871 1.00 53.42 H new ATOM 0 HB3 LEU A 11 16.943 -10.212 -9.577 1.00 53.42 H new ATOM 0 HG LEU A 11 18.392 -8.343 -8.361 1.00 31.43 H new ATOM 0 HD11 LEU A 11 17.394 -7.731 -6.194 1.00 53.54 H new ATOM 0 HD12 LEU A 11 16.476 -7.052 -7.559 1.00 53.54 H new ATOM 0 HD13 LEU A 11 15.859 -8.480 -6.694 1.00 53.54 H new ATOM 0 HD21 LEU A 11 18.594 -9.872 -6.437 1.00 55.11 H new ATOM 0 HD22 LEU A 11 17.106 -10.704 -6.948 1.00 55.11 H new ATOM 0 HD23 LEU A 11 18.554 -10.756 -7.981 1.00 55.11 H new ATOM 215 N ARG A 12 17.394 -9.763 -12.129 1.00 22.34 N ATOM 216 CA ARG A 12 17.267 -10.522 -13.367 1.00 52.43 C ATOM 217 C ARG A 12 17.520 -12.006 -13.124 1.00 64.53 C ATOM 218 O ARG A 12 17.699 -12.437 -11.985 1.00 63.20 O ATOM 219 CB ARG A 12 18.245 -9.991 -14.418 1.00 34.44 C ATOM 220 CG ARG A 12 19.599 -9.602 -13.848 1.00 32.35 C ATOM 221 CD ARG A 12 20.339 -10.811 -13.296 1.00 11.33 C ATOM 222 NE ARG A 12 21.703 -10.480 -12.893 1.00 63.02 N ATOM 223 CZ ARG A 12 22.718 -10.387 -13.745 1.00 5.41 C ATOM 224 NH1 ARG A 12 22.524 -10.597 -15.039 1.00 72.33 N ATOM 225 NH2 ARG A 12 23.932 -10.081 -13.302 1.00 75.31 N ATOM 0 H ARG A 12 18.284 -9.888 -11.647 1.00 22.34 H new ATOM 0 HA ARG A 12 16.248 -10.401 -13.735 1.00 52.43 H new ATOM 0 HB2 ARG A 12 18.388 -10.751 -15.186 1.00 34.44 H new ATOM 0 HB3 ARG A 12 17.803 -9.123 -14.907 1.00 34.44 H new ATOM 0 HG2 ARG A 12 20.200 -9.130 -14.625 1.00 32.35 H new ATOM 0 HG3 ARG A 12 19.464 -8.864 -13.057 1.00 32.35 H new ATOM 0 HD2 ARG A 12 19.795 -11.210 -12.440 1.00 11.33 H new ATOM 0 HD3 ARG A 12 20.365 -11.596 -14.051 1.00 11.33 H new ATOM 0 HE ARG A 12 21.886 -10.311 -11.904 1.00 63.02 H new ATOM 0 HH11 ARG A 12 21.593 -10.831 -15.384 1.00 72.33 H new ATOM 0 HH12 ARG A 12 23.306 -10.525 -15.690 1.00 72.33 H new ATOM 0 HH21 ARG A 12 24.086 -9.917 -12.307 1.00 75.31 H new ATOM 0 HH22 ARG A 12 24.711 -10.010 -13.957 1.00 75.31 H new TER 239 ARG A 12