USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=14 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 15 SER OG : rot 180:sc= -0.0591 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -120:sc= -0.638 (180deg=-0.813) USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0.211 USER MOD Set 2.2: A 17 HIS : no HE2:sc= -3.12! C(o=-2.9!,f=-4.9!) USER MOD Single : A 1 LYS N :NH3+ -117:sc= -0.667 (180deg=-3.04!) USER MOD Single : A 1 LYS NZ :NH3+ 140:sc= 0.0347 (180deg=-0.13) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 6 LYS NZ :NH3+ -158:sc= -0.108 (180deg=-0.685) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.13! C(o=-2.1!,f=-2.6!) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.054 (180deg=-0.485) USER MOD Single : A 20 THR OG1 : rot 91:sc= 0.651 USER MOD Single : A 22 THR OG1 : rot -5:sc= 0.422 USER MOD Single : A 24 THR OG1 : rot 13:sc= 0.506 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0275 (180deg=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.277 12.030 -2.520 1.00 0.00 N ATOM 2 CA LYS A 1 -7.518 11.163 -3.465 1.00 0.00 C ATOM 3 C LYS A 1 -6.942 9.956 -2.682 1.00 0.00 C ATOM 4 O LYS A 1 -5.748 9.853 -2.477 1.00 0.00 O ATOM 5 CB LYS A 1 -6.401 12.023 -4.115 1.00 0.00 C ATOM 6 CG LYS A 1 -5.617 11.224 -5.183 1.00 0.00 C ATOM 7 CD LYS A 1 -4.739 12.218 -5.976 1.00 0.00 C ATOM 8 CE LYS A 1 -3.734 11.465 -6.872 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.420 10.468 -7.747 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.278 12.055 -2.800 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.196 11.647 -1.556 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.887 12.994 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.157 10.771 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.842 12.908 -4.573 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.714 12.372 -3.344 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.997 10.462 -4.710 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.304 10.706 -5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.371 12.859 -6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.202 12.867 -5.285 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.190 12.179 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.998 10.958 -6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.986 10.479 -8.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.324 9.519 -7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.428 10.711 -7.826 1.00 0.00 H new ATOM 25 N PRO A 2 -7.819 9.071 -2.258 1.00 0.00 N ATOM 26 CA PRO A 2 -7.441 7.786 -1.606 1.00 0.00 C ATOM 27 C PRO A 2 -7.084 6.751 -2.680 1.00 0.00 C ATOM 28 O PRO A 2 -7.547 6.805 -3.803 1.00 0.00 O ATOM 29 CB PRO A 2 -8.677 7.441 -0.794 1.00 0.00 C ATOM 30 CG PRO A 2 -9.812 7.871 -1.760 1.00 0.00 C ATOM 31 CD PRO A 2 -9.305 9.212 -2.347 1.00 0.00 C ATOM 0 HA PRO A 2 -6.558 7.828 -0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.725 6.379 -0.551 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.713 7.986 0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.976 7.128 -2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.759 7.996 -1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.637 9.355 -3.375 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.665 10.066 -1.774 1.00 0.00 H new ATOM 39 N PHE A 3 -6.255 5.842 -2.256 1.00 0.00 N ATOM 40 CA PHE A 3 -5.768 4.731 -3.125 1.00 0.00 C ATOM 41 C PHE A 3 -6.153 3.428 -2.441 1.00 0.00 C ATOM 42 O PHE A 3 -6.408 3.417 -1.254 1.00 0.00 O ATOM 43 CB PHE A 3 -4.246 4.790 -3.244 1.00 0.00 C ATOM 44 CG PHE A 3 -3.773 5.989 -4.071 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.612 7.229 -3.481 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.492 5.838 -5.418 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.177 8.303 -4.228 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.056 6.910 -6.161 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.899 8.141 -5.567 1.00 0.00 C ATOM 0 H PHE A 3 -5.880 5.821 -1.308 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.203 4.808 -4.121 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.808 4.844 -2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.884 3.870 -3.702 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.828 7.357 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.616 4.873 -5.888 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.054 9.270 -3.764 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.837 6.785 -7.211 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.557 8.982 -6.152 1.00 0.00 H new ATOM 59 N GLN A 4 -6.186 2.374 -3.209 1.00 0.00 N ATOM 60 CA GLN A 4 -6.539 1.043 -2.645 1.00 0.00 C ATOM 61 C GLN A 4 -5.632 0.004 -3.297 1.00 0.00 C ATOM 62 O GLN A 4 -5.213 0.172 -4.427 1.00 0.00 O ATOM 63 CB GLN A 4 -8.025 0.723 -2.946 1.00 0.00 C ATOM 64 CG GLN A 4 -8.393 -0.649 -2.312 1.00 0.00 C ATOM 65 CD GLN A 4 -9.868 -0.988 -2.552 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.363 -0.945 -3.661 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.605 -1.337 -1.534 1.00 0.00 N ATOM 0 H GLN A 4 -5.982 2.379 -4.208 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.402 1.036 -1.564 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.667 1.507 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.192 0.696 -4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.763 -1.430 -2.737 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.192 -0.624 -1.241 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.198 -1.376 -0.599 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.588 -1.571 -1.673 1.00 0.00 H new ATOM 76 N CYS A 5 -5.358 -1.044 -2.565 1.00 0.00 N ATOM 77 CA CYS A 5 -4.486 -2.120 -3.119 1.00 0.00 C ATOM 78 C CYS A 5 -5.372 -3.102 -3.884 1.00 0.00 C ATOM 79 O CYS A 5 -6.495 -3.374 -3.508 1.00 0.00 O ATOM 80 CB CYS A 5 -3.773 -2.825 -1.965 1.00 0.00 C ATOM 81 SG CYS A 5 -2.803 -4.298 -2.371 1.00 0.00 S ATOM 0 H CYS A 5 -5.697 -1.200 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.734 -1.708 -3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.110 -2.104 -1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.523 -3.107 -1.226 1.00 0.00 H new ATOM 86 N LYS A 6 -4.813 -3.611 -4.950 1.00 0.00 N ATOM 87 CA LYS A 6 -5.541 -4.585 -5.819 1.00 0.00 C ATOM 88 C LYS A 6 -5.048 -6.009 -5.544 1.00 0.00 C ATOM 89 O LYS A 6 -5.016 -6.849 -6.424 1.00 0.00 O ATOM 90 CB LYS A 6 -5.292 -4.186 -7.295 1.00 0.00 C ATOM 91 CG LYS A 6 -3.759 -4.056 -7.567 1.00 0.00 C ATOM 92 CD LYS A 6 -3.456 -3.970 -9.087 1.00 0.00 C ATOM 93 CE LYS A 6 -3.806 -5.305 -9.778 1.00 0.00 C ATOM 94 NZ LYS A 6 -3.052 -6.428 -9.148 1.00 0.00 N ATOM 0 H LYS A 6 -3.867 -3.390 -5.261 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.610 -4.563 -5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.725 -4.934 -7.960 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.789 -3.241 -7.513 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.374 -3.167 -7.067 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.239 -4.913 -7.139 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.031 -3.159 -9.534 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.403 -3.737 -9.242 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.877 -5.491 -9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.565 -5.247 -10.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.991 -7.223 -9.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.093 -6.108 -8.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.545 -6.737 -8.286 1.00 0.00 H new ATOM 108 N THR A 7 -4.677 -6.217 -4.306 1.00 0.00 N ATOM 109 CA THR A 7 -4.172 -7.547 -3.864 1.00 0.00 C ATOM 110 C THR A 7 -4.874 -7.976 -2.576 1.00 0.00 C ATOM 111 O THR A 7 -5.221 -9.134 -2.436 1.00 0.00 O ATOM 112 CB THR A 7 -2.661 -7.457 -3.626 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.140 -6.943 -4.845 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.050 -8.865 -3.525 1.00 0.00 C ATOM 0 H THR A 7 -4.704 -5.508 -3.573 1.00 0.00 H new ATOM 0 HA THR A 7 -4.379 -8.287 -4.637 1.00 0.00 H new ATOM 0 HB THR A 7 -2.450 -6.876 -2.728 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.167 -6.853 -4.773 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.976 -8.784 -3.356 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.509 -9.402 -2.695 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.231 -9.408 -4.453 1.00 0.00 H new ATOM 122 N CYS A 8 -5.064 -7.038 -1.676 1.00 0.00 N ATOM 123 CA CYS A 8 -5.738 -7.373 -0.381 1.00 0.00 C ATOM 124 C CYS A 8 -6.996 -6.538 -0.181 1.00 0.00 C ATOM 125 O CYS A 8 -8.001 -7.056 0.261 1.00 0.00 O ATOM 126 CB CYS A 8 -4.736 -7.129 0.761 1.00 0.00 C ATOM 127 SG CYS A 8 -4.072 -5.456 0.954 1.00 0.00 S ATOM 0 H CYS A 8 -4.784 -6.063 -1.782 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.047 -8.418 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.220 -7.408 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.896 -7.809 0.621 1.00 0.00 H new ATOM 132 N GLN A 9 -6.845 -5.283 -0.521 1.00 0.00 N ATOM 133 CA GLN A 9 -7.873 -4.190 -0.454 1.00 0.00 C ATOM 134 C GLN A 9 -7.636 -3.363 0.807 1.00 0.00 C ATOM 135 O GLN A 9 -8.478 -3.217 1.673 1.00 0.00 O ATOM 136 CB GLN A 9 -9.369 -4.736 -0.448 1.00 0.00 C ATOM 137 CG GLN A 9 -9.785 -5.146 -1.891 1.00 0.00 C ATOM 138 CD GLN A 9 -8.917 -6.285 -2.446 1.00 0.00 C ATOM 139 OE1 GLN A 9 -9.183 -7.452 -2.231 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.866 -5.985 -3.158 1.00 0.00 N ATOM 0 H GLN A 9 -5.954 -4.940 -0.880 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.759 -3.584 -1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.451 -5.592 0.221 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.044 -3.969 -0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.830 -5.455 -1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.709 -4.280 -2.549 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.637 -5.008 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.273 -6.727 -3.530 1.00 0.00 H new ATOM 149 N ARG A 10 -6.439 -2.840 0.837 1.00 0.00 N ATOM 150 CA ARG A 10 -5.976 -1.980 1.965 1.00 0.00 C ATOM 151 C ARG A 10 -6.043 -0.593 1.333 1.00 0.00 C ATOM 152 O ARG A 10 -6.029 -0.503 0.124 1.00 0.00 O ATOM 153 CB ARG A 10 -4.532 -2.370 2.353 1.00 0.00 C ATOM 154 CG ARG A 10 -4.033 -1.444 3.491 1.00 0.00 C ATOM 155 CD ARG A 10 -2.702 -1.981 4.030 1.00 0.00 C ATOM 156 NE ARG A 10 -2.045 -0.906 4.843 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.639 -1.105 6.073 1.00 0.00 C ATOM 158 NH1 ARG A 10 -1.438 -2.317 6.521 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.439 -0.062 6.828 1.00 0.00 N ATOM 0 H ARG A 10 -5.743 -2.978 0.104 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.556 -2.060 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.500 -3.410 2.676 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.876 -2.285 1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.905 -0.427 3.119 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.772 -1.400 4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.872 -2.867 4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.054 -2.281 3.206 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.909 0.014 4.423 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.597 -3.119 5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.122 -2.460 7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.599 0.875 6.457 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.123 -0.182 7.790 1.00 0.00 H new ATOM 173 N LYS A 11 -6.104 0.444 2.124 1.00 0.00 N ATOM 174 CA LYS A 11 -6.184 1.816 1.526 1.00 0.00 C ATOM 175 C LYS A 11 -4.941 2.654 1.835 1.00 0.00 C ATOM 176 O LYS A 11 -4.206 2.343 2.753 1.00 0.00 O ATOM 177 CB LYS A 11 -7.445 2.493 2.097 1.00 0.00 C ATOM 178 CG LYS A 11 -7.268 2.668 3.639 1.00 0.00 C ATOM 179 CD LYS A 11 -8.595 3.077 4.305 1.00 0.00 C ATOM 180 CE LYS A 11 -8.367 3.280 5.824 1.00 0.00 C ATOM 181 NZ LYS A 11 -7.851 2.032 6.455 1.00 0.00 N ATOM 0 H LYS A 11 -6.102 0.407 3.143 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.237 1.736 0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.601 3.462 1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.327 1.889 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.910 1.735 4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.509 3.425 3.838 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.972 3.996 3.856 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.350 2.309 4.139 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.659 4.093 5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.302 3.573 6.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.945 2.101 7.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.399 1.217 6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.849 1.906 6.206 1.00 0.00 H new ATOM 195 N PHE A 12 -4.754 3.692 1.053 1.00 0.00 N ATOM 196 CA PHE A 12 -3.582 4.599 1.235 1.00 0.00 C ATOM 197 C PHE A 12 -4.001 6.036 0.926 1.00 0.00 C ATOM 198 O PHE A 12 -5.117 6.281 0.514 1.00 0.00 O ATOM 199 CB PHE A 12 -2.460 4.097 0.292 1.00 0.00 C ATOM 200 CG PHE A 12 -2.138 2.660 0.725 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.359 2.433 1.845 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.656 1.581 0.026 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.105 1.146 2.261 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.400 0.296 0.442 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.627 0.086 1.557 1.00 0.00 C ATOM 0 H PHE A 12 -5.375 3.950 0.286 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.214 4.589 2.261 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.786 4.125 -0.748 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.577 4.732 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.949 3.268 2.394 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.264 1.751 -0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.498 0.969 3.137 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.804 -0.543 -0.105 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.426 -0.923 1.885 1.00 0.00 H new ATOM 215 N SER A 13 -3.071 6.930 1.127 1.00 0.00 N ATOM 216 CA SER A 13 -3.302 8.388 0.884 1.00 0.00 C ATOM 217 C SER A 13 -2.585 8.842 -0.391 1.00 0.00 C ATOM 218 O SER A 13 -3.122 9.615 -1.160 1.00 0.00 O ATOM 219 CB SER A 13 -2.777 9.170 2.102 1.00 0.00 C ATOM 220 OG SER A 13 -1.429 8.747 2.270 1.00 0.00 O ATOM 0 H SER A 13 -2.133 6.706 1.459 1.00 0.00 H new ATOM 0 HA SER A 13 -4.367 8.576 0.750 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.833 10.245 1.932 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.370 8.956 2.991 1.00 0.00 H new ATOM 0 HG SER A 13 -1.033 9.213 3.036 1.00 0.00 H new ATOM 226 N ARG A 14 -1.392 8.335 -0.561 1.00 0.00 N ATOM 227 CA ARG A 14 -0.559 8.676 -1.754 1.00 0.00 C ATOM 228 C ARG A 14 -0.399 7.443 -2.654 1.00 0.00 C ATOM 229 O ARG A 14 -0.763 6.340 -2.295 1.00 0.00 O ATOM 230 CB ARG A 14 0.828 9.132 -1.290 1.00 0.00 C ATOM 231 CG ARG A 14 0.760 10.444 -0.490 1.00 0.00 C ATOM 232 CD ARG A 14 2.146 10.709 0.127 1.00 0.00 C ATOM 233 NE ARG A 14 2.143 12.075 0.734 1.00 0.00 N ATOM 234 CZ ARG A 14 2.316 12.214 2.022 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.340 11.884 2.825 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.454 12.677 2.459 1.00 0.00 N ATOM 0 H ARG A 14 -0.951 7.686 0.090 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.050 9.473 -2.313 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.279 8.354 -0.674 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.475 9.268 -2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.470 11.270 -1.140 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.004 10.373 0.292 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.373 9.959 0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.921 10.636 -0.636 1.00 0.00 H new ATOM 0 HE ARG A 14 2.006 12.896 0.145 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.464 11.526 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.453 11.984 3.834 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.191 12.924 1.799 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.607 12.792 3.461 1.00 0.00 H new ATOM 250 N SER A 15 0.167 7.684 -3.807 1.00 0.00 N ATOM 251 CA SER A 15 0.396 6.587 -4.793 1.00 0.00 C ATOM 252 C SER A 15 1.731 5.930 -4.420 1.00 0.00 C ATOM 253 O SER A 15 1.888 4.729 -4.516 1.00 0.00 O ATOM 254 CB SER A 15 0.449 7.192 -6.218 1.00 0.00 C ATOM 255 OG SER A 15 1.555 8.088 -6.249 1.00 0.00 O ATOM 0 H SER A 15 0.484 8.605 -4.111 1.00 0.00 H new ATOM 0 HA SER A 15 -0.403 5.846 -4.776 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.567 6.408 -6.966 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.478 7.716 -6.449 1.00 0.00 H new ATOM 0 HG SER A 15 1.624 8.492 -7.139 1.00 0.00 H new ATOM 261 N ASP A 16 2.656 6.749 -3.982 1.00 0.00 N ATOM 262 CA ASP A 16 4.004 6.262 -3.580 1.00 0.00 C ATOM 263 C ASP A 16 3.790 5.334 -2.391 1.00 0.00 C ATOM 264 O ASP A 16 4.507 4.371 -2.209 1.00 0.00 O ATOM 265 CB ASP A 16 4.884 7.489 -3.214 1.00 0.00 C ATOM 266 CG ASP A 16 4.112 8.508 -2.353 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.844 8.185 -1.209 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.830 9.564 -2.895 1.00 0.00 O ATOM 0 H ASP A 16 2.526 7.756 -3.886 1.00 0.00 H new ATOM 0 HA ASP A 16 4.516 5.720 -4.376 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.770 7.154 -2.674 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.231 7.973 -4.127 1.00 0.00 H new ATOM 273 N HIS A 17 2.786 5.662 -1.611 1.00 0.00 N ATOM 274 CA HIS A 17 2.474 4.827 -0.422 1.00 0.00 C ATOM 275 C HIS A 17 1.986 3.476 -0.962 1.00 0.00 C ATOM 276 O HIS A 17 2.589 2.457 -0.690 1.00 0.00 O ATOM 277 CB HIS A 17 1.371 5.514 0.426 1.00 0.00 C ATOM 278 CG HIS A 17 1.936 6.680 1.255 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.219 7.476 1.983 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.231 7.144 1.442 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.977 8.343 2.568 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.238 8.175 2.261 1.00 0.00 N ATOM 0 H HIS A 17 2.177 6.468 -1.751 1.00 0.00 H new ATOM 0 HA HIS A 17 3.344 4.695 0.221 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.583 5.882 -0.231 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.914 4.782 1.092 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.205 7.426 2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.110 6.719 0.980 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.614 9.114 3.231 1.00 0.00 H new ATOM 290 N LEU A 18 0.909 3.508 -1.710 1.00 0.00 N ATOM 291 CA LEU A 18 0.335 2.260 -2.310 1.00 0.00 C ATOM 292 C LEU A 18 1.460 1.330 -2.818 1.00 0.00 C ATOM 293 O LEU A 18 1.499 0.160 -2.495 1.00 0.00 O ATOM 294 CB LEU A 18 -0.602 2.682 -3.457 1.00 0.00 C ATOM 295 CG LEU A 18 -1.232 1.446 -4.155 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.234 0.744 -3.231 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.952 1.904 -5.444 1.00 0.00 C ATOM 0 H LEU A 18 0.395 4.360 -1.934 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.224 1.699 -1.561 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.392 3.324 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.045 3.270 -4.187 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.438 0.740 -4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.660 -0.118 -3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.724 0.412 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.031 1.438 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.397 1.041 -5.939 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.734 2.619 -5.189 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.233 2.376 -6.114 1.00 0.00 H new ATOM 309 N LYS A 19 2.351 1.872 -3.615 1.00 0.00 N ATOM 310 CA LYS A 19 3.493 1.059 -4.161 1.00 0.00 C ATOM 311 C LYS A 19 4.261 0.406 -3.001 1.00 0.00 C ATOM 312 O LYS A 19 4.358 -0.803 -2.927 1.00 0.00 O ATOM 313 CB LYS A 19 4.444 1.968 -4.956 1.00 0.00 C ATOM 314 CG LYS A 19 3.696 2.547 -6.170 1.00 0.00 C ATOM 315 CD LYS A 19 4.613 3.539 -6.916 1.00 0.00 C ATOM 316 CE LYS A 19 3.814 4.235 -8.035 1.00 0.00 C ATOM 317 NZ LYS A 19 2.703 5.033 -7.442 1.00 0.00 N ATOM 0 H LYS A 19 2.339 2.847 -3.914 1.00 0.00 H new ATOM 0 HA LYS A 19 3.099 0.284 -4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.810 2.775 -4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.315 1.402 -5.287 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.391 1.743 -6.840 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.787 3.051 -5.843 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.007 4.280 -6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.469 3.012 -7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.471 4.884 -8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.413 3.492 -8.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.793 4.685 -7.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.721 4.938 -6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.819 6.034 -7.699 1.00 0.00 H new ATOM 331 N THR A 20 4.795 1.225 -2.127 1.00 0.00 N ATOM 332 CA THR A 20 5.565 0.712 -0.945 1.00 0.00 C ATOM 333 C THR A 20 4.876 -0.494 -0.298 1.00 0.00 C ATOM 334 O THR A 20 5.512 -1.450 0.101 1.00 0.00 O ATOM 335 CB THR A 20 5.711 1.871 0.062 1.00 0.00 C ATOM 336 OG1 THR A 20 6.451 2.836 -0.670 1.00 0.00 O ATOM 337 CG2 THR A 20 6.627 1.493 1.238 1.00 0.00 C ATOM 0 H THR A 20 4.730 2.241 -2.182 1.00 0.00 H new ATOM 0 HA THR A 20 6.546 0.366 -1.270 1.00 0.00 H new ATOM 0 HB THR A 20 4.737 2.173 0.447 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.833 3.440 -1.133 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.704 2.336 1.925 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.209 0.634 1.763 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.618 1.241 0.861 1.00 0.00 H new ATOM 345 N HIS A 21 3.580 -0.383 -0.220 1.00 0.00 N ATOM 346 CA HIS A 21 2.756 -1.467 0.374 1.00 0.00 C ATOM 347 C HIS A 21 2.652 -2.739 -0.504 1.00 0.00 C ATOM 348 O HIS A 21 3.007 -3.804 -0.048 1.00 0.00 O ATOM 349 CB HIS A 21 1.340 -0.915 0.635 1.00 0.00 C ATOM 350 CG HIS A 21 0.409 -2.104 0.869 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.242 -2.729 1.987 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.407 -2.763 -0.031 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.601 -3.697 1.812 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.022 -3.751 0.575 1.00 0.00 N ATOM 0 H HIS A 21 3.051 0.425 -0.548 1.00 0.00 H new ATOM 0 HA HIS A 21 3.253 -1.775 1.294 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.342 -0.255 1.502 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.998 -0.324 -0.215 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.701 -2.497 2.868 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.521 -2.504 -1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.917 -4.375 2.591 1.00 0.00 H new ATOM 362 N THR A 22 2.176 -2.593 -1.718 1.00 0.00 N ATOM 363 CA THR A 22 1.998 -3.717 -2.671 1.00 0.00 C ATOM 364 C THR A 22 3.187 -4.649 -2.687 1.00 0.00 C ATOM 365 O THR A 22 3.016 -5.844 -2.829 1.00 0.00 O ATOM 366 CB THR A 22 1.726 -3.113 -4.059 1.00 0.00 C ATOM 367 OG1 THR A 22 2.700 -2.109 -4.268 1.00 0.00 O ATOM 368 CG2 THR A 22 0.352 -2.419 -4.123 1.00 0.00 C ATOM 0 H THR A 22 1.892 -1.690 -2.097 1.00 0.00 H new ATOM 0 HA THR A 22 1.155 -4.333 -2.358 1.00 0.00 H new ATOM 0 HB THR A 22 1.753 -3.911 -4.801 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.238 -2.001 -3.456 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.199 -2.006 -5.120 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.432 -3.144 -3.907 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.316 -1.615 -3.388 1.00 0.00 H new ATOM 376 N ARG A 23 4.359 -4.080 -2.535 1.00 0.00 N ATOM 377 CA ARG A 23 5.572 -4.943 -2.536 1.00 0.00 C ATOM 378 C ARG A 23 5.814 -5.600 -1.146 1.00 0.00 C ATOM 379 O ARG A 23 6.910 -5.640 -0.623 1.00 0.00 O ATOM 380 CB ARG A 23 6.801 -4.078 -2.962 1.00 0.00 C ATOM 381 CG ARG A 23 6.947 -2.851 -2.043 1.00 0.00 C ATOM 382 CD ARG A 23 8.188 -2.033 -2.425 1.00 0.00 C ATOM 383 NE ARG A 23 9.403 -2.864 -2.160 1.00 0.00 N ATOM 384 CZ ARG A 23 10.232 -3.159 -3.124 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.739 -2.200 -3.852 1.00 0.00 N ATOM 386 NH2 ARG A 23 10.528 -4.410 -3.331 1.00 0.00 N ATOM 0 H ARG A 23 4.523 -3.081 -2.413 1.00 0.00 H new ATOM 0 HA ARG A 23 5.426 -5.757 -3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.708 -4.680 -2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.682 -3.753 -3.996 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.057 -2.227 -2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.024 -3.175 -1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.145 -1.748 -3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.226 -1.110 -1.846 1.00 0.00 H new ATOM 0 HE ARG A 23 9.586 -3.204 -1.216 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.486 -1.230 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.388 -2.422 -4.607 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.114 -5.136 -2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.173 -4.664 -4.079 1.00 0.00 H new ATOM 400 N THR A 24 4.728 -6.097 -0.607 1.00 0.00 N ATOM 401 CA THR A 24 4.682 -6.793 0.719 1.00 0.00 C ATOM 402 C THR A 24 4.064 -8.178 0.435 1.00 0.00 C ATOM 403 O THR A 24 4.237 -9.116 1.189 1.00 0.00 O ATOM 404 CB THR A 24 3.778 -6.000 1.710 1.00 0.00 C ATOM 405 OG1 THR A 24 3.938 -6.639 2.971 1.00 0.00 O ATOM 406 CG2 THR A 24 2.261 -6.187 1.422 1.00 0.00 C ATOM 0 H THR A 24 3.817 -6.044 -1.062 1.00 0.00 H new ATOM 0 HA THR A 24 5.671 -6.872 1.170 1.00 0.00 H new ATOM 0 HB THR A 24 4.054 -4.947 1.646 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.708 -7.244 2.936 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.680 -5.612 2.143 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.036 -5.838 0.414 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.002 -7.242 1.507 1.00 0.00 H new ATOM 414 N HIS A 25 3.355 -8.233 -0.670 1.00 0.00 N ATOM 415 CA HIS A 25 2.667 -9.470 -1.124 1.00 0.00 C ATOM 416 C HIS A 25 3.619 -10.329 -1.962 1.00 0.00 C ATOM 417 O HIS A 25 3.787 -11.500 -1.687 1.00 0.00 O ATOM 418 CB HIS A 25 1.439 -9.082 -1.980 1.00 0.00 C ATOM 419 CG HIS A 25 0.392 -8.273 -1.190 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.167 -8.674 -0.095 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.187 -7.028 -1.430 1.00 0.00 C ATOM 422 CE1 HIS A 25 -1.013 -7.785 0.323 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.056 -6.749 -0.478 1.00 0.00 N ATOM 0 H HIS A 25 3.225 -7.436 -1.293 1.00 0.00 H new ATOM 0 HA HIS A 25 2.349 -10.042 -0.253 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.770 -8.498 -2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.973 -9.987 -2.370 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.029 -9.560 0.371 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.042 -6.388 -2.269 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.608 -7.886 1.219 1.00 0.00 H new ATOM 431 N THR A 26 4.209 -9.714 -2.958 1.00 0.00 N ATOM 432 CA THR A 26 5.160 -10.441 -3.858 1.00 0.00 C ATOM 433 C THR A 26 6.536 -9.775 -3.954 1.00 0.00 C ATOM 434 O THR A 26 7.490 -10.424 -4.338 1.00 0.00 O ATOM 435 CB THR A 26 4.504 -10.534 -5.251 1.00 0.00 C ATOM 436 OG1 THR A 26 3.285 -11.222 -5.007 1.00 0.00 O ATOM 437 CG2 THR A 26 5.270 -11.478 -6.195 1.00 0.00 C ATOM 0 H THR A 26 4.071 -8.730 -3.188 1.00 0.00 H new ATOM 0 HA THR A 26 5.346 -11.430 -3.439 1.00 0.00 H new ATOM 0 HB THR A 26 4.442 -9.540 -5.693 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.794 -11.326 -5.849 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.769 -11.510 -7.163 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.289 -11.114 -6.326 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.295 -12.480 -5.766 1.00 0.00 H new ATOM 445 N GLY A 27 6.610 -8.516 -3.603 1.00 0.00 N ATOM 446 CA GLY A 27 7.921 -7.797 -3.676 1.00 0.00 C ATOM 447 C GLY A 27 8.557 -7.688 -2.292 1.00 0.00 C ATOM 448 O GLY A 27 9.089 -6.657 -1.931 1.00 0.00 O ATOM 0 H GLY A 27 5.825 -7.956 -3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.594 -8.327 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.772 -6.801 -4.092 1.00 0.00 H new ATOM 452 N GLU A 28 8.476 -8.785 -1.584 1.00 0.00 N ATOM 453 CA GLU A 28 9.034 -8.896 -0.206 1.00 0.00 C ATOM 454 C GLU A 28 10.065 -10.038 -0.242 1.00 0.00 C ATOM 455 O GLU A 28 9.917 -11.059 0.403 1.00 0.00 O ATOM 456 CB GLU A 28 7.856 -9.190 0.740 1.00 0.00 C ATOM 457 CG GLU A 28 8.309 -9.117 2.220 1.00 0.00 C ATOM 458 CD GLU A 28 7.103 -9.398 3.135 1.00 0.00 C ATOM 459 OE1 GLU A 28 6.202 -8.575 3.109 1.00 0.00 O ATOM 460 OE2 GLU A 28 7.144 -10.417 3.806 1.00 0.00 O ATOM 0 H GLU A 28 8.029 -9.638 -1.919 1.00 0.00 H new ATOM 0 HA GLU A 28 9.529 -7.991 0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.055 -8.472 0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.451 -10.179 0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.099 -9.844 2.407 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.724 -8.133 2.437 1.00 0.00 H new ATOM 467 N LYS A 29 11.087 -9.803 -1.022 1.00 0.00 N ATOM 468 CA LYS A 29 12.196 -10.796 -1.194 1.00 0.00 C ATOM 469 C LYS A 29 13.477 -10.270 -0.533 1.00 0.00 C ATOM 470 O LYS A 29 14.453 -10.971 -0.348 1.00 0.00 O ATOM 471 CB LYS A 29 12.426 -11.038 -2.721 1.00 0.00 C ATOM 472 CG LYS A 29 13.225 -9.896 -3.436 1.00 0.00 C ATOM 473 CD LYS A 29 12.574 -8.502 -3.244 1.00 0.00 C ATOM 474 CE LYS A 29 13.403 -7.427 -3.969 1.00 0.00 C ATOM 475 NZ LYS A 29 13.432 -7.681 -5.438 1.00 0.00 N ATOM 0 H LYS A 29 11.205 -8.945 -1.561 1.00 0.00 H new ATOM 0 HA LYS A 29 11.928 -11.738 -0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 29 12.961 -11.978 -2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.458 -11.151 -3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.244 -9.873 -3.049 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.293 -10.117 -4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.556 -8.511 -3.633 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.508 -8.266 -2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.979 -6.442 -3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.420 -7.420 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.736 -6.819 -5.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.099 -8.452 -5.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.481 -7.949 -5.763 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.183 -5.101 -0.308 1.00 0.00 ZN