USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 245 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Set 1.1: A 13 SER OG : rot -150:sc= -0.0984 USER MOD Set 1.2: A 17 HIS :FLIP no HE2:sc= -2.31 F(o=-3.2!,f=-2.4) USER MOD Single : A 1 LYS N :NH3+ -132:sc= -0.712 (180deg=-2.39!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.0909 (180deg=-0.616) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.47 X(o=-2.5,f=-2.4) USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= -1.47 (180deg=-4.18!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.142 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 93:sc= 0.717 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 24 THR OG1 : rot -40:sc= 0.448 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.896 12.115 -2.306 1.00 0.00 N ATOM 2 CA LYS A 1 -7.231 11.300 -3.506 1.00 0.00 C ATOM 3 C LYS A 1 -6.766 9.850 -3.224 1.00 0.00 C ATOM 4 O LYS A 1 -5.817 9.382 -3.824 1.00 0.00 O ATOM 5 CB LYS A 1 -6.496 11.893 -4.747 1.00 0.00 C ATOM 6 CG LYS A 1 -7.047 11.300 -6.074 1.00 0.00 C ATOM 7 CD LYS A 1 -8.469 11.849 -6.353 1.00 0.00 C ATOM 8 CE LYS A 1 -8.969 11.333 -7.712 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.322 11.890 -7.996 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.723 12.683 -2.030 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.631 11.485 -1.522 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.100 12.747 -2.527 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.301 11.309 -3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.612 12.977 -4.756 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.428 11.687 -4.671 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.382 11.555 -6.899 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.075 10.212 -6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.151 11.537 -5.562 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.455 12.939 -6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.274 11.623 -8.500 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.008 10.244 -7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.656 11.538 -8.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.983 11.592 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.272 12.929 -8.020 1.00 0.00 H new ATOM 25 N PRO A 2 -7.440 9.175 -2.314 1.00 0.00 N ATOM 26 CA PRO A 2 -7.051 7.812 -1.841 1.00 0.00 C ATOM 27 C PRO A 2 -6.709 6.808 -2.945 1.00 0.00 C ATOM 28 O PRO A 2 -7.117 6.925 -4.084 1.00 0.00 O ATOM 29 CB PRO A 2 -8.236 7.377 -0.976 1.00 0.00 C ATOM 30 CG PRO A 2 -8.724 8.721 -0.392 1.00 0.00 C ATOM 31 CD PRO A 2 -8.676 9.647 -1.618 1.00 0.00 C ATOM 0 HA PRO A 2 -6.109 7.844 -1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.010 6.884 -1.564 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.935 6.679 -0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.730 8.644 0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.077 9.075 0.411 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.562 9.542 -2.244 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.609 10.697 -1.334 1.00 0.00 H new ATOM 39 N PHE A 3 -5.949 5.844 -2.510 1.00 0.00 N ATOM 40 CA PHE A 3 -5.459 4.725 -3.369 1.00 0.00 C ATOM 41 C PHE A 3 -5.856 3.414 -2.706 1.00 0.00 C ATOM 42 O PHE A 3 -6.046 3.408 -1.511 1.00 0.00 O ATOM 43 CB PHE A 3 -3.943 4.817 -3.458 1.00 0.00 C ATOM 44 CG PHE A 3 -3.537 5.997 -4.346 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.398 7.262 -3.807 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.305 5.810 -5.693 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.036 8.325 -4.605 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.942 6.871 -6.494 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.807 8.130 -5.948 1.00 0.00 C ATOM 0 H PHE A 3 -5.631 5.783 -1.543 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.887 4.779 -4.370 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.520 4.940 -2.461 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.538 3.890 -3.864 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.574 7.418 -2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.409 4.825 -6.123 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.932 9.311 -4.177 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.764 6.717 -7.548 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.522 8.963 -6.574 1.00 0.00 H new ATOM 59 N GLN A 4 -5.977 2.351 -3.456 1.00 0.00 N ATOM 60 CA GLN A 4 -6.353 1.054 -2.819 1.00 0.00 C ATOM 61 C GLN A 4 -5.467 -0.056 -3.378 1.00 0.00 C ATOM 62 O GLN A 4 -4.994 0.025 -4.497 1.00 0.00 O ATOM 63 CB GLN A 4 -7.851 0.745 -3.103 1.00 0.00 C ATOM 64 CG GLN A 4 -8.223 -0.589 -2.399 1.00 0.00 C ATOM 65 CD GLN A 4 -9.730 -0.851 -2.442 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.343 -0.912 -3.488 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.360 -1.013 -1.310 1.00 0.00 N ATOM 0 H GLN A 4 -5.835 2.322 -4.466 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.209 1.117 -1.740 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.481 1.555 -2.736 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.025 0.668 -4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.697 -1.413 -2.880 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.888 -0.559 -1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.848 -0.962 -0.429 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.364 -1.190 -1.306 1.00 0.00 H new ATOM 76 N CYS A 5 -5.276 -1.064 -2.569 1.00 0.00 N ATOM 77 CA CYS A 5 -4.440 -2.222 -2.985 1.00 0.00 C ATOM 78 C CYS A 5 -5.390 -3.230 -3.622 1.00 0.00 C ATOM 79 O CYS A 5 -6.401 -3.600 -3.058 1.00 0.00 O ATOM 80 CB CYS A 5 -3.762 -2.805 -1.757 1.00 0.00 C ATOM 81 SG CYS A 5 -2.730 -4.252 -2.070 1.00 0.00 S ATOM 0 H CYS A 5 -5.668 -1.133 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.660 -1.941 -3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.147 -2.031 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.529 -3.075 -1.031 1.00 0.00 H new ATOM 86 N LYS A 6 -5.019 -3.652 -4.800 1.00 0.00 N ATOM 87 CA LYS A 6 -5.843 -4.636 -5.559 1.00 0.00 C ATOM 88 C LYS A 6 -5.249 -6.032 -5.389 1.00 0.00 C ATOM 89 O LYS A 6 -5.205 -6.839 -6.297 1.00 0.00 O ATOM 90 CB LYS A 6 -5.868 -4.176 -7.054 1.00 0.00 C ATOM 91 CG LYS A 6 -4.468 -3.712 -7.536 1.00 0.00 C ATOM 92 CD LYS A 6 -4.557 -3.292 -9.018 1.00 0.00 C ATOM 93 CE LYS A 6 -3.310 -2.473 -9.398 1.00 0.00 C ATOM 94 NZ LYS A 6 -3.301 -1.174 -8.662 1.00 0.00 N ATOM 0 H LYS A 6 -4.168 -3.352 -5.275 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.867 -4.680 -5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.215 -4.997 -7.681 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.582 -3.361 -7.172 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.119 -2.877 -6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.743 -4.517 -7.416 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.632 -4.175 -9.653 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.458 -2.701 -9.186 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.409 -3.039 -9.162 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.300 -2.290 -10.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.745 -0.476 -9.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.276 -0.829 -8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.876 -1.310 -7.723 1.00 0.00 H new ATOM 108 N THR A 7 -4.809 -6.239 -4.173 1.00 0.00 N ATOM 109 CA THR A 7 -4.195 -7.525 -3.759 1.00 0.00 C ATOM 110 C THR A 7 -4.870 -7.954 -2.456 1.00 0.00 C ATOM 111 O THR A 7 -5.190 -9.115 -2.299 1.00 0.00 O ATOM 112 CB THR A 7 -2.688 -7.338 -3.530 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.196 -6.795 -4.749 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.006 -8.715 -3.394 1.00 0.00 C ATOM 0 H THR A 7 -4.855 -5.542 -3.430 1.00 0.00 H new ATOM 0 HA THR A 7 -4.330 -8.282 -4.532 1.00 0.00 H new ATOM 0 HB THR A 7 -2.502 -6.729 -2.646 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.230 -6.646 -4.675 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.937 -8.577 -3.232 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.435 -9.252 -2.548 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.163 -9.291 -4.306 1.00 0.00 H new ATOM 122 N CYS A 8 -5.069 -7.006 -1.562 1.00 0.00 N ATOM 123 CA CYS A 8 -5.722 -7.338 -0.255 1.00 0.00 C ATOM 124 C CYS A 8 -6.951 -6.467 0.003 1.00 0.00 C ATOM 125 O CYS A 8 -7.871 -6.914 0.655 1.00 0.00 O ATOM 126 CB CYS A 8 -4.690 -7.160 0.884 1.00 0.00 C ATOM 127 SG CYS A 8 -4.013 -5.510 1.192 1.00 0.00 S ATOM 0 H CYS A 8 -4.809 -6.027 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.063 -8.373 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.154 -7.505 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.853 -7.828 0.679 1.00 0.00 H new ATOM 132 N GLN A 9 -6.895 -5.262 -0.515 1.00 0.00 N ATOM 133 CA GLN A 9 -7.968 -4.211 -0.412 1.00 0.00 C ATOM 134 C GLN A 9 -7.781 -3.381 0.854 1.00 0.00 C ATOM 135 O GLN A 9 -8.597 -3.348 1.756 1.00 0.00 O ATOM 136 CB GLN A 9 -9.427 -4.837 -0.422 1.00 0.00 C ATOM 137 CG GLN A 9 -9.774 -5.344 -1.848 1.00 0.00 C ATOM 138 CD GLN A 9 -8.896 -6.527 -2.282 1.00 0.00 C ATOM 139 OE1 GLN A 9 -9.112 -7.654 -1.888 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.893 -6.310 -3.090 1.00 0.00 N ATOM 0 H GLN A 9 -6.085 -4.942 -1.046 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.871 -3.573 -1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.484 -5.660 0.290 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.155 -4.090 -0.105 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.822 -5.643 -1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.655 -4.527 -2.560 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.704 -5.366 -3.426 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.299 -7.085 -3.385 1.00 0.00 H new ATOM 149 N ARG A 10 -6.651 -2.728 0.841 1.00 0.00 N ATOM 150 CA ARG A 10 -6.214 -1.831 1.953 1.00 0.00 C ATOM 151 C ARG A 10 -6.178 -0.459 1.284 1.00 0.00 C ATOM 152 O ARG A 10 -5.995 -0.411 0.086 1.00 0.00 O ATOM 153 CB ARG A 10 -4.838 -2.325 2.414 1.00 0.00 C ATOM 154 CG ARG A 10 -4.381 -1.567 3.680 1.00 0.00 C ATOM 155 CD ARG A 10 -3.355 -2.451 4.421 1.00 0.00 C ATOM 156 NE ARG A 10 -4.088 -3.647 4.946 1.00 0.00 N ATOM 157 CZ ARG A 10 -4.316 -3.788 6.225 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.317 -3.802 7.064 1.00 0.00 N ATOM 159 NH2 ARG A 10 -5.553 -3.915 6.624 1.00 0.00 N ATOM 0 H ARG A 10 -5.984 -2.782 0.071 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.847 -1.807 2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.880 -3.394 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.109 -2.183 1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.935 -0.610 3.411 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.234 -1.352 4.324 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.555 -2.757 3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.890 -1.897 5.237 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.414 -4.362 4.296 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.362 -3.703 6.721 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.491 -3.912 8.063 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.312 -3.903 5.943 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.760 -4.027 7.617 1.00 0.00 H new ATOM 173 N LYS A 11 -6.336 0.608 2.025 1.00 0.00 N ATOM 174 CA LYS A 11 -6.314 1.960 1.374 1.00 0.00 C ATOM 175 C LYS A 11 -5.115 2.809 1.821 1.00 0.00 C ATOM 176 O LYS A 11 -4.566 2.608 2.887 1.00 0.00 O ATOM 177 CB LYS A 11 -7.672 2.625 1.725 1.00 0.00 C ATOM 178 CG LYS A 11 -7.812 4.065 1.163 1.00 0.00 C ATOM 179 CD LYS A 11 -9.272 4.596 1.301 1.00 0.00 C ATOM 180 CE LYS A 11 -9.762 4.655 2.768 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.088 3.293 3.278 1.00 0.00 N ATOM 0 H LYS A 11 -6.477 0.607 3.035 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.191 1.869 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.482 2.009 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.786 2.652 2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.131 4.731 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.518 4.077 0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.332 5.593 0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.941 3.955 0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.993 5.107 3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.643 5.293 2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.010 3.314 3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.128 2.625 2.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.354 2.989 3.949 1.00 0.00 H new ATOM 195 N PHE A 12 -4.760 3.737 0.966 1.00 0.00 N ATOM 196 CA PHE A 12 -3.616 4.661 1.213 1.00 0.00 C ATOM 197 C PHE A 12 -4.024 6.076 0.816 1.00 0.00 C ATOM 198 O PHE A 12 -5.133 6.301 0.371 1.00 0.00 O ATOM 199 CB PHE A 12 -2.425 4.133 0.377 1.00 0.00 C ATOM 200 CG PHE A 12 -2.199 2.683 0.835 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.507 2.427 2.001 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.718 1.624 0.110 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.340 1.132 2.439 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.550 0.332 0.548 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.864 0.088 1.713 1.00 0.00 C ATOM 0 H PHE A 12 -5.235 3.894 0.077 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.327 4.697 2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.647 4.176 -0.689 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.533 4.738 0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.095 3.245 2.572 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.258 1.814 -0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.798 0.936 3.352 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.957 -0.490 -0.023 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.736 -0.927 2.060 1.00 0.00 H new ATOM 215 N SER A 13 -3.098 6.980 0.980 1.00 0.00 N ATOM 216 CA SER A 13 -3.328 8.417 0.645 1.00 0.00 C ATOM 217 C SER A 13 -2.582 8.784 -0.640 1.00 0.00 C ATOM 218 O SER A 13 -3.054 9.588 -1.422 1.00 0.00 O ATOM 219 CB SER A 13 -2.826 9.276 1.820 1.00 0.00 C ATOM 220 OG SER A 13 -1.449 8.950 1.974 1.00 0.00 O ATOM 0 H SER A 13 -2.166 6.778 1.342 1.00 0.00 H new ATOM 0 HA SER A 13 -4.391 8.598 0.483 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.956 10.338 1.612 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.384 9.059 2.731 1.00 0.00 H new ATOM 0 HG SER A 13 -1.191 9.054 2.914 1.00 0.00 H new ATOM 226 N ARG A 14 -1.438 8.170 -0.799 1.00 0.00 N ATOM 227 CA ARG A 14 -0.573 8.410 -1.994 1.00 0.00 C ATOM 228 C ARG A 14 -0.398 7.134 -2.823 1.00 0.00 C ATOM 229 O ARG A 14 -0.752 6.048 -2.409 1.00 0.00 O ATOM 230 CB ARG A 14 0.788 8.900 -1.501 1.00 0.00 C ATOM 231 CG ARG A 14 0.613 10.183 -0.693 1.00 0.00 C ATOM 232 CD ARG A 14 1.914 10.475 0.053 1.00 0.00 C ATOM 233 NE ARG A 14 1.732 11.782 0.746 1.00 0.00 N ATOM 234 CZ ARG A 14 1.801 11.861 2.048 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.951 11.194 2.785 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.728 12.611 2.574 1.00 0.00 N ATOM 0 H ARG A 14 -1.058 7.496 -0.134 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.044 9.154 -2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.260 8.134 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.449 9.080 -2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.361 11.013 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.211 10.076 0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.133 9.685 0.771 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.755 10.519 -0.639 1.00 0.00 H new ATOM 0 HE ARG A 14 1.552 12.623 0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.237 10.615 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.002 11.253 3.802 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.377 13.118 1.972 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.805 12.691 3.588 1.00 0.00 H new ATOM 250 N SER A 15 0.167 7.323 -3.984 1.00 0.00 N ATOM 251 CA SER A 15 0.415 6.186 -4.918 1.00 0.00 C ATOM 252 C SER A 15 1.762 5.586 -4.509 1.00 0.00 C ATOM 253 O SER A 15 1.949 4.387 -4.538 1.00 0.00 O ATOM 254 CB SER A 15 0.457 6.726 -6.360 1.00 0.00 C ATOM 255 OG SER A 15 1.577 7.600 -6.419 1.00 0.00 O ATOM 0 H SER A 15 0.473 8.232 -4.331 1.00 0.00 H new ATOM 0 HA SER A 15 -0.366 5.427 -4.873 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.559 5.913 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.464 7.255 -6.606 1.00 0.00 H new ATOM 0 HG SER A 15 1.653 7.974 -7.322 1.00 0.00 H new ATOM 261 N ASP A 16 2.661 6.457 -4.121 1.00 0.00 N ATOM 262 CA ASP A 16 4.015 6.028 -3.689 1.00 0.00 C ATOM 263 C ASP A 16 3.810 5.190 -2.430 1.00 0.00 C ATOM 264 O ASP A 16 4.572 4.285 -2.153 1.00 0.00 O ATOM 265 CB ASP A 16 4.872 7.289 -3.418 1.00 0.00 C ATOM 266 CG ASP A 16 4.127 8.314 -2.534 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.919 8.013 -1.371 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.800 9.356 -3.079 1.00 0.00 O ATOM 0 H ASP A 16 2.504 7.464 -4.087 1.00 0.00 H new ATOM 0 HA ASP A 16 4.539 5.439 -4.442 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.802 6.998 -2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.141 7.755 -4.366 1.00 0.00 H new ATOM 273 N HIS A 17 2.765 5.524 -1.706 1.00 0.00 N ATOM 274 CA HIS A 17 2.459 4.776 -0.462 1.00 0.00 C ATOM 275 C HIS A 17 1.957 3.405 -0.912 1.00 0.00 C ATOM 276 O HIS A 17 2.556 2.400 -0.579 1.00 0.00 O ATOM 277 CB HIS A 17 1.364 5.508 0.351 1.00 0.00 C ATOM 278 CG HIS A 17 1.970 6.624 1.217 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.277 7.056 1.389 1.00 0.00 N flip ATOM 280 CD2 HIS A 17 1.285 7.392 2.001 1.00 0.00 C flip ATOM 281 CE1 HIS A 17 3.325 8.046 2.256 1.00 0.00 C flip ATOM 282 NE2 HIS A 17 2.076 8.217 2.606 1.00 0.00 N flip ATOM 0 H HIS A 17 2.119 6.281 -1.929 1.00 0.00 H new ATOM 0 HA HIS A 17 3.336 4.692 0.180 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.625 5.932 -0.328 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.840 4.794 0.987 1.00 0.00 H new ATOM 0 HD1 HIS A 17 4.087 6.662 0.911 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.214 7.350 2.131 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.193 8.590 2.598 1.00 0.00 H new ATOM 290 N LEU A 18 0.874 3.404 -1.656 1.00 0.00 N ATOM 291 CA LEU A 18 0.282 2.130 -2.171 1.00 0.00 C ATOM 292 C LEU A 18 1.384 1.151 -2.639 1.00 0.00 C ATOM 293 O LEU A 18 1.413 0.009 -2.229 1.00 0.00 O ATOM 294 CB LEU A 18 -0.669 2.478 -3.338 1.00 0.00 C ATOM 295 CG LEU A 18 -1.228 1.179 -3.974 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.086 0.401 -2.968 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.082 1.539 -5.210 1.00 0.00 C ATOM 0 H LEU A 18 0.369 4.247 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.269 1.634 -1.372 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.490 3.098 -2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.137 3.061 -4.090 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.389 0.550 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.466 -0.506 -3.439 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.480 0.134 -2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.923 1.021 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.476 0.627 -5.658 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.909 2.180 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.464 2.064 -5.939 1.00 0.00 H new ATOM 309 N LYS A 19 2.262 1.626 -3.491 1.00 0.00 N ATOM 310 CA LYS A 19 3.372 0.757 -3.996 1.00 0.00 C ATOM 311 C LYS A 19 4.167 0.172 -2.821 1.00 0.00 C ATOM 312 O LYS A 19 4.162 -1.031 -2.649 1.00 0.00 O ATOM 313 CB LYS A 19 4.293 1.598 -4.901 1.00 0.00 C ATOM 314 CG LYS A 19 3.536 1.961 -6.196 1.00 0.00 C ATOM 315 CD LYS A 19 4.450 2.814 -7.097 1.00 0.00 C ATOM 316 CE LYS A 19 3.732 3.096 -8.428 1.00 0.00 C ATOM 317 NZ LYS A 19 4.633 3.871 -9.326 1.00 0.00 N ATOM 0 H LYS A 19 2.258 2.578 -3.858 1.00 0.00 H new ATOM 0 HA LYS A 19 2.956 -0.071 -4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.605 2.504 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.198 1.039 -5.139 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.233 1.055 -6.720 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.626 2.511 -5.957 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.699 3.751 -6.599 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.389 2.292 -7.281 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.446 2.158 -8.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.814 3.655 -8.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.147 4.061 -10.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.885 4.772 -8.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.497 3.322 -9.509 1.00 0.00 H new ATOM 331 N THR A 20 4.818 1.026 -2.060 1.00 0.00 N ATOM 332 CA THR A 20 5.629 0.579 -0.875 1.00 0.00 C ATOM 333 C THR A 20 4.909 -0.555 -0.135 1.00 0.00 C ATOM 334 O THR A 20 5.500 -1.551 0.229 1.00 0.00 O ATOM 335 CB THR A 20 5.836 1.791 0.053 1.00 0.00 C ATOM 336 OG1 THR A 20 6.569 2.698 -0.757 1.00 0.00 O ATOM 337 CG2 THR A 20 6.803 1.465 1.210 1.00 0.00 C ATOM 0 H THR A 20 4.821 2.034 -2.214 1.00 0.00 H new ATOM 0 HA THR A 20 6.596 0.198 -1.203 1.00 0.00 H new ATOM 0 HB THR A 20 4.881 2.131 0.453 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.949 3.307 -1.210 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.923 2.345 1.842 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.398 0.645 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.772 1.175 0.804 1.00 0.00 H new ATOM 345 N HIS A 21 3.632 -0.337 0.055 1.00 0.00 N ATOM 346 CA HIS A 21 2.772 -1.335 0.749 1.00 0.00 C ATOM 347 C HIS A 21 2.756 -2.680 -0.006 1.00 0.00 C ATOM 348 O HIS A 21 3.163 -3.689 0.532 1.00 0.00 O ATOM 349 CB HIS A 21 1.331 -0.766 0.852 1.00 0.00 C ATOM 350 CG HIS A 21 0.372 -1.924 1.141 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.140 -2.427 2.308 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.405 -2.673 0.272 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.701 -3.405 2.201 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.058 -3.589 0.951 1.00 0.00 N ATOM 0 H HIS A 21 3.144 0.506 -0.248 1.00 0.00 H new ATOM 0 HA HIS A 21 3.176 -1.519 1.744 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.274 -0.020 1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.053 -0.267 -0.076 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.556 -2.103 3.181 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.465 -2.527 -0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.062 -3.993 3.032 1.00 0.00 H new ATOM 362 N THR A 22 2.290 -2.645 -1.230 1.00 0.00 N ATOM 363 CA THR A 22 2.196 -3.861 -2.098 1.00 0.00 C ATOM 364 C THR A 22 3.487 -4.691 -2.098 1.00 0.00 C ATOM 365 O THR A 22 3.467 -5.866 -2.398 1.00 0.00 O ATOM 366 CB THR A 22 1.854 -3.420 -3.527 1.00 0.00 C ATOM 367 OG1 THR A 22 0.707 -2.588 -3.382 1.00 0.00 O ATOM 368 CG2 THR A 22 1.369 -4.593 -4.410 1.00 0.00 C ATOM 0 H THR A 22 1.959 -1.791 -1.679 1.00 0.00 H new ATOM 0 HA THR A 22 1.413 -4.503 -1.694 1.00 0.00 H new ATOM 0 HB THR A 22 2.735 -2.966 -3.981 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.426 -2.262 -4.262 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.141 -4.225 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.151 -5.350 -4.471 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.473 -5.032 -3.972 1.00 0.00 H new ATOM 376 N ARG A 23 4.586 -4.051 -1.781 1.00 0.00 N ATOM 377 CA ARG A 23 5.897 -4.771 -1.740 1.00 0.00 C ATOM 378 C ARG A 23 5.820 -6.026 -0.829 1.00 0.00 C ATOM 379 O ARG A 23 6.611 -6.940 -0.959 1.00 0.00 O ATOM 380 CB ARG A 23 7.005 -3.824 -1.206 1.00 0.00 C ATOM 381 CG ARG A 23 7.150 -2.566 -2.107 1.00 0.00 C ATOM 382 CD ARG A 23 7.796 -2.897 -3.467 1.00 0.00 C ATOM 383 NE ARG A 23 9.246 -3.186 -3.242 1.00 0.00 N ATOM 384 CZ ARG A 23 9.763 -4.334 -3.588 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.787 -4.664 -4.849 1.00 0.00 N ATOM 386 NH2 ARG A 23 10.242 -5.113 -2.659 1.00 0.00 N ATOM 0 H ARG A 23 4.632 -3.059 -1.548 1.00 0.00 H new ATOM 0 HA ARG A 23 6.135 -5.089 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.767 -3.519 -0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.955 -4.357 -1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.168 -2.123 -2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.754 -1.819 -1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.304 -3.757 -3.922 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.678 -2.061 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 23 9.839 -2.476 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.405 -4.029 -5.550 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.188 -5.557 -5.135 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.209 -4.822 -1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.650 -6.014 -2.909 1.00 0.00 H new ATOM 400 N THR A 24 4.861 -6.035 0.067 1.00 0.00 N ATOM 401 CA THR A 24 4.686 -7.190 1.006 1.00 0.00 C ATOM 402 C THR A 24 3.778 -8.270 0.383 1.00 0.00 C ATOM 403 O THR A 24 3.258 -9.138 1.059 1.00 0.00 O ATOM 404 CB THR A 24 4.087 -6.617 2.306 1.00 0.00 C ATOM 405 OG1 THR A 24 4.185 -7.658 3.270 1.00 0.00 O ATOM 406 CG2 THR A 24 2.562 -6.353 2.215 1.00 0.00 C ATOM 0 H THR A 24 4.184 -5.282 0.189 1.00 0.00 H new ATOM 0 HA THR A 24 5.638 -7.679 1.213 1.00 0.00 H new ATOM 0 HB THR A 24 4.611 -5.688 2.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.970 -8.516 2.848 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.205 -5.951 3.163 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.364 -5.635 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.043 -7.287 1.999 1.00 0.00 H new ATOM 414 N HIS A 25 3.640 -8.156 -0.908 1.00 0.00 N ATOM 415 CA HIS A 25 2.813 -9.093 -1.723 1.00 0.00 C ATOM 416 C HIS A 25 3.683 -9.664 -2.852 1.00 0.00 C ATOM 417 O HIS A 25 3.785 -10.865 -3.009 1.00 0.00 O ATOM 418 CB HIS A 25 1.612 -8.377 -2.380 1.00 0.00 C ATOM 419 CG HIS A 25 0.606 -7.804 -1.369 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.216 -8.393 -0.283 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.104 -6.610 -1.384 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.653 -7.652 0.331 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.880 -6.540 -0.319 1.00 0.00 N ATOM 0 H HIS A 25 4.086 -7.420 -1.455 1.00 0.00 H new ATOM 0 HA HIS A 25 2.441 -9.872 -1.058 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.983 -7.568 -3.009 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.096 -9.079 -3.035 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.543 -9.303 0.041 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.032 -5.853 -2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.130 -7.920 1.262 1.00 0.00 H new ATOM 431 N THR A 26 4.280 -8.763 -3.598 1.00 0.00 N ATOM 432 CA THR A 26 5.165 -9.153 -4.754 1.00 0.00 C ATOM 433 C THR A 26 6.604 -8.609 -4.655 1.00 0.00 C ATOM 434 O THR A 26 7.399 -8.809 -5.554 1.00 0.00 O ATOM 435 CB THR A 26 4.481 -8.647 -6.052 1.00 0.00 C ATOM 436 OG1 THR A 26 3.179 -9.212 -6.010 1.00 0.00 O ATOM 437 CG2 THR A 26 5.087 -9.266 -7.335 1.00 0.00 C ATOM 0 H THR A 26 4.192 -7.757 -3.455 1.00 0.00 H new ATOM 0 HA THR A 26 5.274 -10.237 -4.748 1.00 0.00 H new ATOM 0 HB THR A 26 4.563 -7.561 -6.088 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.676 -8.935 -6.804 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.567 -8.874 -8.209 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.145 -9.011 -7.397 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.976 -10.350 -7.303 1.00 0.00 H new ATOM 445 N GLY A 27 6.927 -7.945 -3.576 1.00 0.00 N ATOM 446 CA GLY A 27 8.313 -7.394 -3.429 1.00 0.00 C ATOM 447 C GLY A 27 9.264 -8.541 -3.084 1.00 0.00 C ATOM 448 O GLY A 27 10.306 -8.701 -3.685 1.00 0.00 O ATOM 0 H GLY A 27 6.299 -7.760 -2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.626 -6.909 -4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.337 -6.635 -2.647 1.00 0.00 H new ATOM 452 N GLU A 28 8.848 -9.305 -2.109 1.00 0.00 N ATOM 453 CA GLU A 28 9.614 -10.478 -1.619 1.00 0.00 C ATOM 454 C GLU A 28 9.614 -11.636 -2.641 1.00 0.00 C ATOM 455 O GLU A 28 10.349 -12.593 -2.489 1.00 0.00 O ATOM 456 CB GLU A 28 8.968 -10.908 -0.293 1.00 0.00 C ATOM 457 CG GLU A 28 7.596 -11.646 -0.450 1.00 0.00 C ATOM 458 CD GLU A 28 6.511 -10.767 -1.109 1.00 0.00 C ATOM 459 OE1 GLU A 28 6.520 -10.668 -2.323 1.00 0.00 O ATOM 460 OE2 GLU A 28 5.721 -10.232 -0.354 1.00 0.00 O ATOM 0 H GLU A 28 7.969 -9.152 -1.614 1.00 0.00 H new ATOM 0 HA GLU A 28 10.661 -10.211 -1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 28 9.659 -11.562 0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.822 -10.025 0.329 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.740 -12.546 -1.048 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.248 -11.968 0.532 1.00 0.00 H new ATOM 467 N LYS A 29 8.782 -11.503 -3.643 1.00 0.00 N ATOM 468 CA LYS A 29 8.649 -12.530 -4.722 1.00 0.00 C ATOM 469 C LYS A 29 9.079 -11.915 -6.061 1.00 0.00 C ATOM 470 O LYS A 29 8.386 -11.128 -6.676 1.00 0.00 O ATOM 471 CB LYS A 29 7.171 -12.982 -4.755 1.00 0.00 C ATOM 472 CG LYS A 29 6.939 -14.045 -5.853 1.00 0.00 C ATOM 473 CD LYS A 29 5.464 -14.495 -5.810 1.00 0.00 C ATOM 474 CE LYS A 29 5.205 -15.518 -6.927 1.00 0.00 C ATOM 475 NZ LYS A 29 3.783 -15.960 -6.881 1.00 0.00 N ATOM 0 H LYS A 29 8.169 -10.697 -3.761 1.00 0.00 H new ATOM 0 HA LYS A 29 9.287 -13.394 -4.535 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.891 -13.390 -3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.528 -12.121 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.179 -13.633 -6.833 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.598 -14.899 -5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.236 -14.935 -4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.807 -13.634 -5.932 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.427 -15.075 -7.898 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.867 -16.376 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.610 -16.652 -7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.585 -16.398 -5.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.160 -15.138 -7.014 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.111 -4.994 0.008 1.00 0.00 ZN