USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 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+ -172:sc= 0 (180deg=-0.108) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.0669 (180deg=-0.418) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.163 0.949 -2.699 1.00 54.02 N ATOM 2 CA LYS A 1 2.293 0.397 -1.356 1.00 2.31 C ATOM 3 C LYS A 1 3.319 -0.731 -1.329 1.00 4.15 C ATOM 4 O LYS A 1 4.216 -0.747 -0.485 1.00 14.14 O ATOM 5 CB LYS A 1 0.940 -0.118 -0.860 1.00 41.21 C ATOM 6 CG LYS A 1 -0.124 0.962 -0.764 1.00 42.15 C ATOM 7 CD LYS A 1 0.324 2.109 0.126 1.00 21.10 C ATOM 8 CE LYS A 1 -0.748 3.183 0.233 1.00 22.45 C ATOM 9 NZ LYS A 1 -1.229 3.622 -1.106 1.00 34.45 N ATOM 0 H1 LYS A 1 1.565 1.799 -2.669 1.00 54.02 H new ATOM 0 H2 LYS A 1 3.104 1.201 -3.063 1.00 54.02 H new ATOM 0 H3 LYS A 1 1.728 0.241 -3.325 1.00 54.02 H new ATOM 0 HA LYS A 1 2.636 1.193 -0.695 1.00 2.31 H new ATOM 0 HB2 LYS A 1 0.591 -0.902 -1.532 1.00 41.21 H new ATOM 0 HB3 LYS A 1 1.072 -0.575 0.121 1.00 41.21 H new ATOM 0 HG2 LYS A 1 -0.350 1.341 -1.761 1.00 42.15 H new ATOM 0 HG3 LYS A 1 -1.045 0.533 -0.370 1.00 42.15 H new ATOM 0 HD2 LYS A 1 0.560 1.729 1.120 1.00 21.10 H new ATOM 0 HD3 LYS A 1 1.239 2.545 -0.274 1.00 21.10 H new ATOM 0 HE2 LYS A 1 -1.588 2.801 0.813 1.00 22.45 H new ATOM 0 HE3 LYS A 1 -0.350 4.041 0.775 1.00 22.45 H new ATOM 0 HZ1 LYS A 1 -1.787 4.494 -1.006 1.00 34.45 H new ATOM 0 HZ2 LYS A 1 -0.414 3.802 -1.726 1.00 34.45 H new ATOM 0 HZ3 LYS A 1 -1.823 2.877 -1.523 1.00 34.45 H new ATOM 23 N ARG A 2 3.183 -1.672 -2.257 1.00 50.44 N ATOM 24 CA ARG A 2 4.099 -2.803 -2.339 1.00 73.02 C ATOM 25 C ARG A 2 5.303 -2.465 -3.213 1.00 62.41 C ATOM 26 O ARG A 2 5.165 -2.235 -4.415 1.00 24.22 O ATOM 27 CB ARG A 2 3.378 -4.031 -2.898 1.00 54.25 C ATOM 28 CG ARG A 2 2.635 -4.834 -1.843 1.00 53.13 C ATOM 29 CD ARG A 2 3.570 -5.773 -1.098 1.00 34.42 C ATOM 30 NE ARG A 2 4.070 -5.180 0.139 1.00 45.41 N ATOM 31 CZ ARG A 2 4.753 -5.857 1.055 1.00 2.24 C ATOM 32 NH1 ARG A 2 5.015 -7.144 0.875 1.00 43.22 N ATOM 33 NH2 ARG A 2 5.176 -5.246 2.155 1.00 33.21 N ATOM 0 H ARG A 2 2.447 -1.674 -2.963 1.00 50.44 H new ATOM 0 HA ARG A 2 4.453 -3.025 -1.332 1.00 73.02 H new ATOM 0 HB2 ARG A 2 2.671 -3.710 -3.663 1.00 54.25 H new ATOM 0 HB3 ARG A 2 4.106 -4.677 -3.388 1.00 54.25 H new ATOM 0 HG2 ARG A 2 2.159 -4.155 -1.135 1.00 53.13 H new ATOM 0 HG3 ARG A 2 1.840 -5.410 -2.316 1.00 53.13 H new ATOM 0 HD2 ARG A 2 3.045 -6.701 -0.869 1.00 34.42 H new ATOM 0 HD3 ARG A 2 4.411 -6.033 -1.741 1.00 34.42 H new ATOM 0 HE ARG A 2 3.885 -4.192 0.309 1.00 45.41 H new ATOM 0 HH11 ARG A 2 4.692 -7.617 0.031 1.00 43.22 H new ATOM 0 HH12 ARG A 2 5.540 -7.661 1.580 1.00 43.22 H new ATOM 0 HH21 ARG A 2 4.977 -4.256 2.297 1.00 33.21 H new ATOM 0 HH22 ARG A 2 5.700 -5.767 2.858 1.00 33.21 H new ATOM 47 N ILE A 3 6.482 -2.437 -2.601 1.00 63.51 N ATOM 48 CA ILE A 3 7.710 -2.129 -3.323 1.00 41.34 C ATOM 49 C ILE A 3 8.458 -3.401 -3.706 1.00 74.42 C ATOM 50 O ILE A 3 9.484 -3.352 -4.385 1.00 15.41 O ATOM 51 CB ILE A 3 8.643 -1.230 -2.490 1.00 13.01 C ATOM 52 CG1 ILE A 3 8.554 -1.601 -1.008 1.00 63.22 C ATOM 53 CG2 ILE A 3 8.290 0.235 -2.696 1.00 52.44 C ATOM 54 CD1 ILE A 3 8.866 -3.055 -0.730 1.00 31.01 C ATOM 0 H ILE A 3 6.613 -2.624 -1.607 1.00 63.51 H new ATOM 0 HA ILE A 3 7.417 -1.596 -4.228 1.00 41.34 H new ATOM 0 HB ILE A 3 9.668 -1.387 -2.824 1.00 13.01 H new ATOM 0 HG12 ILE A 3 9.245 -0.975 -0.443 1.00 63.22 H new ATOM 0 HG13 ILE A 3 7.551 -1.377 -0.645 1.00 63.22 H new ATOM 0 HG21 ILE A 3 8.958 0.857 -2.101 1.00 52.44 H new ATOM 0 HG22 ILE A 3 8.399 0.491 -3.750 1.00 52.44 H new ATOM 0 HG23 ILE A 3 7.260 0.408 -2.385 1.00 52.44 H new ATOM 0 HD11 ILE A 3 8.784 -3.247 0.340 1.00 31.01 H new ATOM 0 HD12 ILE A 3 8.160 -3.688 -1.267 1.00 31.01 H new ATOM 0 HD13 ILE A 3 9.880 -3.280 -1.062 1.00 31.01 H new ATOM 66 N VAL A 4 7.936 -4.543 -3.268 1.00 15.54 N ATOM 67 CA VAL A 4 8.551 -5.830 -3.566 1.00 44.25 C ATOM 68 C VAL A 4 8.632 -6.064 -5.071 1.00 25.23 C ATOM 69 O VAL A 4 9.546 -6.731 -5.556 1.00 1.21 O ATOM 70 CB VAL A 4 7.771 -6.989 -2.919 1.00 22.23 C ATOM 71 CG1 VAL A 4 7.650 -6.778 -1.417 1.00 63.42 C ATOM 72 CG2 VAL A 4 6.398 -7.130 -3.558 1.00 0.40 C ATOM 0 H VAL A 4 7.088 -4.602 -2.705 1.00 15.54 H new ATOM 0 HA VAL A 4 9.558 -5.804 -3.150 1.00 44.25 H new ATOM 0 HB VAL A 4 8.322 -7.914 -3.089 1.00 22.23 H new ATOM 0 HG11 VAL A 4 7.096 -7.607 -0.977 1.00 63.42 H new ATOM 0 HG12 VAL A 4 8.645 -6.731 -0.975 1.00 63.42 H new ATOM 0 HG13 VAL A 4 7.122 -5.844 -1.222 1.00 63.42 H new ATOM 0 HG21 VAL A 4 5.861 -7.954 -3.088 1.00 0.40 H new ATOM 0 HG22 VAL A 4 5.836 -6.206 -3.421 1.00 0.40 H new ATOM 0 HG23 VAL A 4 6.511 -7.331 -4.623 1.00 0.40 H new ATOM 82 N GLN A 5 7.671 -5.511 -5.803 1.00 30.11 N ATOM 83 CA GLN A 5 7.634 -5.660 -7.253 1.00 30.41 C ATOM 84 C GLN A 5 8.811 -4.941 -7.904 1.00 75.24 C ATOM 85 O GLN A 5 9.194 -5.253 -9.032 1.00 54.21 O ATOM 86 CB GLN A 5 6.317 -5.117 -7.809 1.00 50.43 C ATOM 87 CG GLN A 5 6.151 -3.617 -7.623 1.00 40.02 C ATOM 88 CD GLN A 5 4.899 -3.081 -8.289 1.00 70.33 C ATOM 89 OE1 GLN A 5 3.851 -2.954 -7.656 1.00 32.12 O ATOM 90 NE2 GLN A 5 5.002 -2.764 -9.575 1.00 14.55 N ATOM 0 H GLN A 5 6.908 -4.956 -5.416 1.00 30.11 H new ATOM 0 HA GLN A 5 7.707 -6.722 -7.486 1.00 30.41 H new ATOM 0 HB2 GLN A 5 6.256 -5.352 -8.872 1.00 50.43 H new ATOM 0 HB3 GLN A 5 5.488 -5.629 -7.321 1.00 50.43 H new ATOM 0 HG2 GLN A 5 6.117 -3.388 -6.558 1.00 40.02 H new ATOM 0 HG3 GLN A 5 7.023 -3.105 -8.031 1.00 40.02 H new ATOM 0 HE21 GLN A 5 5.891 -2.885 -10.061 1.00 14.55 H new ATOM 0 HE22 GLN A 5 4.192 -2.399 -10.077 1.00 14.55 H new ATOM 99 N ARG A 6 9.379 -3.978 -7.187 1.00 43.32 N ATOM 100 CA ARG A 6 10.511 -3.213 -7.697 1.00 23.14 C ATOM 101 C ARG A 6 11.808 -4.005 -7.559 1.00 4.02 C ATOM 102 O ARG A 6 12.537 -4.196 -8.533 1.00 72.00 O ATOM 103 CB ARG A 6 10.632 -1.883 -6.951 1.00 40.54 C ATOM 104 CG ARG A 6 9.358 -1.054 -6.974 1.00 41.24 C ATOM 105 CD ARG A 6 9.056 -0.535 -8.372 1.00 3.14 C ATOM 106 NE ARG A 6 9.973 0.530 -8.770 1.00 22.30 N ATOM 107 CZ ARG A 6 9.920 1.143 -9.947 1.00 11.41 C ATOM 108 NH1 ARG A 6 8.998 0.800 -10.836 1.00 43.11 N ATOM 109 NH2 ARG A 6 10.789 2.103 -10.236 1.00 44.10 N ATOM 0 H ARG A 6 9.075 -3.709 -6.252 1.00 43.32 H new ATOM 0 HA ARG A 6 10.337 -3.015 -8.755 1.00 23.14 H new ATOM 0 HB2 ARG A 6 10.908 -2.081 -5.915 1.00 40.54 H new ATOM 0 HB3 ARG A 6 11.442 -1.301 -7.391 1.00 40.54 H new ATOM 0 HG2 ARG A 6 8.523 -1.659 -6.621 1.00 41.24 H new ATOM 0 HG3 ARG A 6 9.457 -0.214 -6.286 1.00 41.24 H new ATOM 0 HD2 ARG A 6 9.122 -1.356 -9.086 1.00 3.14 H new ATOM 0 HD3 ARG A 6 8.032 -0.164 -8.408 1.00 3.14 H new ATOM 0 HE ARG A 6 10.693 0.819 -8.108 1.00 22.30 H new ATOM 0 HH11 ARG A 6 8.327 0.064 -10.617 1.00 43.11 H new ATOM 0 HH12 ARG A 6 8.960 1.273 -11.739 1.00 43.11 H new ATOM 0 HH21 ARG A 6 11.499 2.371 -9.554 1.00 44.10 H new ATOM 0 HH22 ARG A 6 10.748 2.573 -11.140 1.00 44.10 H new ATOM 123 N ILE A 7 12.090 -4.462 -6.343 1.00 60.24 N ATOM 124 CA ILE A 7 13.298 -5.233 -6.079 1.00 23.30 C ATOM 125 C ILE A 7 13.267 -6.572 -6.808 1.00 72.14 C ATOM 126 O ILE A 7 14.205 -6.925 -7.523 1.00 42.10 O ATOM 127 CB ILE A 7 13.486 -5.487 -4.571 1.00 75.25 C ATOM 128 CG1 ILE A 7 13.631 -4.161 -3.823 1.00 45.30 C ATOM 129 CG2 ILE A 7 14.698 -6.374 -4.330 1.00 50.02 C ATOM 130 CD1 ILE A 7 12.319 -3.604 -3.318 1.00 33.31 C ATOM 0 H ILE A 7 11.498 -4.311 -5.526 1.00 60.24 H new ATOM 0 HA ILE A 7 14.136 -4.641 -6.447 1.00 23.30 H new ATOM 0 HB ILE A 7 12.603 -6.002 -4.191 1.00 75.25 H new ATOM 0 HG12 ILE A 7 14.305 -4.302 -2.978 1.00 45.30 H new ATOM 0 HG13 ILE A 7 14.096 -3.430 -4.484 1.00 45.30 H new ATOM 0 HG21 ILE A 7 14.817 -6.544 -3.260 1.00 50.02 H new ATOM 0 HG22 ILE A 7 14.556 -7.329 -4.836 1.00 50.02 H new ATOM 0 HG23 ILE A 7 15.590 -5.885 -4.721 1.00 50.02 H new ATOM 0 HD11 ILE A 7 12.499 -2.663 -2.798 1.00 33.31 H new ATOM 0 HD12 ILE A 7 11.649 -3.431 -4.160 1.00 33.31 H new ATOM 0 HD13 ILE A 7 11.862 -4.316 -2.631 1.00 33.31 H new ATOM 142 N LYS A 8 12.180 -7.314 -6.625 1.00 31.00 N ATOM 143 CA LYS A 8 12.023 -8.613 -7.267 1.00 75.45 C ATOM 144 C LYS A 8 12.267 -8.511 -8.770 1.00 5.15 C ATOM 145 O LYS A 8 12.724 -9.465 -9.400 1.00 51.21 O ATOM 146 CB LYS A 8 10.621 -9.169 -7.005 1.00 53.53 C ATOM 147 CG LYS A 8 9.539 -8.509 -7.843 1.00 71.32 C ATOM 148 CD LYS A 8 9.285 -9.276 -9.130 1.00 64.32 C ATOM 149 CE LYS A 8 7.813 -9.255 -9.511 1.00 11.10 C ATOM 150 NZ LYS A 8 7.449 -8.013 -10.247 1.00 55.14 N ATOM 0 H LYS A 8 11.394 -7.037 -6.037 1.00 31.00 H new ATOM 0 HA LYS A 8 12.762 -9.291 -6.841 1.00 75.45 H new ATOM 0 HB2 LYS A 8 10.621 -10.241 -7.205 1.00 53.53 H new ATOM 0 HB3 LYS A 8 10.380 -9.042 -5.950 1.00 53.53 H new ATOM 0 HG2 LYS A 8 8.616 -8.449 -7.266 1.00 71.32 H new ATOM 0 HG3 LYS A 8 9.834 -7.487 -8.080 1.00 71.32 H new ATOM 0 HD2 LYS A 8 9.877 -8.842 -9.936 1.00 64.32 H new ATOM 0 HD3 LYS A 8 9.616 -10.308 -9.011 1.00 64.32 H new ATOM 0 HE2 LYS A 8 7.585 -10.123 -10.129 1.00 11.10 H new ATOM 0 HE3 LYS A 8 7.204 -9.336 -8.611 1.00 11.10 H new ATOM 0 HZ1 LYS A 8 6.438 -8.037 -10.489 1.00 55.14 H new ATOM 0 HZ2 LYS A 8 7.642 -7.185 -9.648 1.00 55.14 H new ATOM 0 HZ3 LYS A 8 8.012 -7.948 -11.119 1.00 55.14 H new ATOM 164 N ASP A 9 11.963 -7.349 -9.336 1.00 12.41 N ATOM 165 CA ASP A 9 12.152 -7.121 -10.764 1.00 5.12 C ATOM 166 C ASP A 9 13.547 -6.571 -11.046 1.00 24.51 C ATOM 167 O ASP A 9 14.111 -6.800 -12.116 1.00 41.34 O ATOM 168 CB ASP A 9 11.093 -6.153 -11.293 1.00 10.12 C ATOM 169 CG ASP A 9 10.895 -6.273 -12.791 1.00 64.11 C ATOM 170 OD1 ASP A 9 11.014 -7.400 -13.317 1.00 50.20 O ATOM 171 OD2 ASP A 9 10.621 -5.241 -13.438 1.00 3.34 O ATOM 0 H ASP A 9 11.584 -6.550 -8.828 1.00 12.41 H new ATOM 0 HA ASP A 9 12.047 -8.077 -11.276 1.00 5.12 H new ATOM 0 HB2 ASP A 9 10.146 -6.344 -10.788 1.00 10.12 H new ATOM 0 HB3 ASP A 9 11.384 -5.131 -11.049 1.00 10.12 H new ATOM 176 N PHE A 10 14.099 -5.845 -10.079 1.00 35.41 N ATOM 177 CA PHE A 10 15.427 -5.261 -10.224 1.00 32.32 C ATOM 178 C PHE A 10 16.493 -6.350 -10.312 1.00 12.41 C ATOM 179 O PHE A 10 17.555 -6.148 -10.903 1.00 32.14 O ATOM 180 CB PHE A 10 15.729 -4.330 -9.048 1.00 33.01 C ATOM 181 CG PHE A 10 15.887 -2.891 -9.448 1.00 63.13 C ATOM 182 CD1 PHE A 10 17.138 -2.375 -9.745 1.00 4.30 C ATOM 183 CD2 PHE A 10 14.785 -2.055 -9.529 1.00 24.04 C ATOM 184 CE1 PHE A 10 17.287 -1.051 -10.113 1.00 1.12 C ATOM 185 CE2 PHE A 10 14.928 -0.730 -9.896 1.00 71.24 C ATOM 186 CZ PHE A 10 16.180 -0.228 -10.190 1.00 4.11 C ATOM 0 H PHE A 10 13.647 -5.647 -9.186 1.00 35.41 H new ATOM 0 HA PHE A 10 15.444 -4.684 -11.149 1.00 32.32 H new ATOM 0 HB2 PHE A 10 14.925 -4.409 -8.316 1.00 33.01 H new ATOM 0 HB3 PHE A 10 16.642 -4.664 -8.555 1.00 33.01 H new ATOM 0 HD1 PHE A 10 18.007 -3.014 -9.688 1.00 4.30 H new ATOM 0 HD2 PHE A 10 13.803 -2.443 -9.303 1.00 24.04 H new ATOM 0 HE1 PHE A 10 18.268 -0.660 -10.340 1.00 1.12 H new ATOM 0 HE2 PHE A 10 14.061 -0.088 -9.953 1.00 71.24 H new ATOM 0 HZ PHE A 10 16.294 0.806 -10.480 1.00 4.11 H new ATOM 196 N LEU A 11 16.202 -7.503 -9.720 1.00 44.12 N ATOM 197 CA LEU A 11 17.135 -8.624 -9.730 1.00 64.35 C ATOM 198 C LEU A 11 16.892 -9.524 -10.938 1.00 31.12 C ATOM 199 O LEU A 11 15.901 -9.367 -11.652 1.00 4.21 O ATOM 200 CB LEU A 11 17.003 -9.436 -8.440 1.00 54.44 C ATOM 201 CG LEU A 11 17.879 -8.985 -7.271 1.00 14.20 C ATOM 202 CD1 LEU A 11 17.068 -8.160 -6.283 1.00 74.25 C ATOM 203 CD2 LEU A 11 18.503 -10.187 -6.578 1.00 63.02 C ATOM 0 H LEU A 11 15.328 -7.686 -9.227 1.00 44.12 H new ATOM 0 HA LEU A 11 18.146 -8.222 -9.797 1.00 64.35 H new ATOM 0 HB2 LEU A 11 15.961 -9.406 -8.120 1.00 54.44 H new ATOM 0 HB3 LEU A 11 17.238 -10.477 -8.664 1.00 54.44 H new ATOM 0 HG LEU A 11 18.681 -8.359 -7.663 1.00 14.20 H new ATOM 0 HD11 LEU A 11 17.708 -7.848 -5.458 1.00 74.25 H new ATOM 0 HD12 LEU A 11 16.669 -7.279 -6.786 1.00 74.25 H new ATOM 0 HD13 LEU A 11 16.245 -8.761 -5.896 1.00 74.25 H new ATOM 0 HD21 LEU A 11 19.123 -9.847 -5.749 1.00 63.02 H new ATOM 0 HD22 LEU A 11 17.715 -10.838 -6.199 1.00 63.02 H new ATOM 0 HD23 LEU A 11 19.118 -10.738 -7.289 1.00 63.02 H new ATOM 215 N ARG A 12 17.801 -10.468 -11.158 1.00 74.44 N ATOM 216 CA ARG A 12 17.684 -11.394 -12.279 1.00 30.34 C ATOM 217 C ARG A 12 17.173 -12.754 -11.810 1.00 3.55 C ATOM 218 O ARG A 12 17.899 -13.512 -11.166 1.00 11.42 O ATOM 219 CB ARG A 12 19.036 -11.558 -12.975 1.00 60.23 C ATOM 220 CG ARG A 12 19.490 -10.316 -13.724 1.00 53.15 C ATOM 221 CD ARG A 12 20.633 -10.627 -14.678 1.00 1.34 C ATOM 222 NE ARG A 12 21.028 -9.457 -15.458 1.00 63.30 N ATOM 223 CZ ARG A 12 21.825 -9.517 -16.519 1.00 73.05 C ATOM 224 NH1 ARG A 12 22.308 -10.683 -16.925 1.00 72.21 N ATOM 225 NH2 ARG A 12 22.139 -8.409 -17.178 1.00 0.31 N ATOM 0 H ARG A 12 18.626 -10.612 -10.576 1.00 74.44 H new ATOM 0 HA ARG A 12 16.966 -10.980 -12.987 1.00 30.34 H new ATOM 0 HB2 ARG A 12 19.789 -11.819 -12.231 1.00 60.23 H new ATOM 0 HB3 ARG A 12 18.976 -12.392 -13.674 1.00 60.23 H new ATOM 0 HG2 ARG A 12 18.652 -9.900 -14.283 1.00 53.15 H new ATOM 0 HG3 ARG A 12 19.807 -9.555 -13.011 1.00 53.15 H new ATOM 0 HD2 ARG A 12 21.490 -10.991 -14.111 1.00 1.34 H new ATOM 0 HD3 ARG A 12 20.334 -11.429 -15.353 1.00 1.34 H new ATOM 0 HE ARG A 12 20.673 -8.545 -15.173 1.00 63.30 H new ATOM 0 HH11 ARG A 12 22.068 -11.537 -16.422 1.00 72.21 H new ATOM 0 HH12 ARG A 12 22.920 -10.726 -17.740 1.00 72.21 H new ATOM 0 HH21 ARG A 12 21.768 -7.510 -16.870 1.00 0.31 H new ATOM 0 HH22 ARG A 12 22.751 -8.456 -17.993 1.00 0.31 H new TER 239 ARG A 12