USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 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 180:sc= 0.197 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.48! C(o=-2.3!,f=-5.6!) USER MOD Single : A 1 LYS N :NH3+ -136:sc= -0.127 (180deg=-0.699) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -0.0135 (180deg=-0.265) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.049 (180deg=-0.364) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.79! C(o=-2.8!,f=-2.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0854 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 93:sc= 0.691 USER MOD Single : A 22 THR OG1 : rot -72:sc= 0.0311 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0442 (180deg=-0.462) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.776 12.228 -2.070 1.00 0.00 N ATOM 2 CA LYS A 1 -7.868 11.244 -3.182 1.00 0.00 C ATOM 3 C LYS A 1 -7.089 9.972 -2.765 1.00 0.00 C ATOM 4 O LYS A 1 -6.017 9.707 -3.276 1.00 0.00 O ATOM 5 CB LYS A 1 -7.271 11.881 -4.466 1.00 0.00 C ATOM 6 CG LYS A 1 -7.472 10.933 -5.669 1.00 0.00 C ATOM 7 CD LYS A 1 -6.952 11.625 -6.945 1.00 0.00 C ATOM 8 CE LYS A 1 -7.024 10.656 -8.137 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.426 10.204 -8.373 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.709 12.657 -1.908 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.462 11.745 -1.204 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.092 12.971 -2.320 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.903 10.971 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.751 12.839 -4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.209 12.080 -4.323 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.938 9.997 -5.504 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.527 10.683 -5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.546 12.515 -7.153 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.924 11.955 -6.796 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.640 11.145 -9.032 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.386 9.792 -7.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.485 9.720 -9.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.711 9.548 -7.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.061 11.028 -8.374 1.00 0.00 H new ATOM 25 N PRO A 2 -7.640 9.215 -1.837 1.00 0.00 N ATOM 26 CA PRO A 2 -7.044 7.922 -1.384 1.00 0.00 C ATOM 27 C PRO A 2 -6.812 6.935 -2.536 1.00 0.00 C ATOM 28 O PRO A 2 -7.335 7.077 -3.624 1.00 0.00 O ATOM 29 CB PRO A 2 -8.032 7.414 -0.329 1.00 0.00 C ATOM 30 CG PRO A 2 -9.369 8.076 -0.743 1.00 0.00 C ATOM 31 CD PRO A 2 -8.918 9.496 -1.118 1.00 0.00 C ATOM 0 HA PRO A 2 -6.042 8.045 -0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.103 6.326 -0.335 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.732 7.708 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.837 7.561 -1.582 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.093 8.079 0.072 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.644 10.004 -1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.767 10.125 -0.241 1.00 0.00 H new ATOM 39 N PHE A 3 -6.013 5.960 -2.207 1.00 0.00 N ATOM 40 CA PHE A 3 -5.623 4.864 -3.146 1.00 0.00 C ATOM 41 C PHE A 3 -6.006 3.538 -2.505 1.00 0.00 C ATOM 42 O PHE A 3 -6.296 3.505 -1.328 1.00 0.00 O ATOM 43 CB PHE A 3 -4.109 4.906 -3.361 1.00 0.00 C ATOM 44 CG PHE A 3 -3.710 6.115 -4.213 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.639 7.372 -3.644 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.414 5.963 -5.555 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.275 8.463 -4.405 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.052 7.053 -6.315 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.981 8.304 -5.742 1.00 0.00 C ATOM 0 H PHE A 3 -5.594 5.873 -1.281 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.127 4.981 -4.105 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.602 4.952 -2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.782 3.988 -3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.870 7.501 -2.597 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.467 4.985 -6.009 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.220 9.442 -3.953 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.823 6.927 -7.363 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.696 9.158 -6.339 1.00 0.00 H new ATOM 59 N GLN A 4 -6.002 2.489 -3.286 1.00 0.00 N ATOM 60 CA GLN A 4 -6.355 1.147 -2.739 1.00 0.00 C ATOM 61 C GLN A 4 -5.467 0.076 -3.381 1.00 0.00 C ATOM 62 O GLN A 4 -5.000 0.231 -4.492 1.00 0.00 O ATOM 63 CB GLN A 4 -7.859 0.869 -3.024 1.00 0.00 C ATOM 64 CG GLN A 4 -8.251 -0.511 -2.443 1.00 0.00 C ATOM 65 CD GLN A 4 -9.767 -0.721 -2.499 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.383 -0.672 -3.545 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.400 -0.959 -1.384 1.00 0.00 N ATOM 0 H GLN A 4 -5.769 2.505 -4.279 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.188 1.122 -1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.474 1.651 -2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.046 0.889 -4.098 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.750 -1.301 -3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.908 -0.586 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.885 -1.001 -0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.410 -1.103 -1.392 1.00 0.00 H new ATOM 76 N CYS A 5 -5.271 -0.986 -2.643 1.00 0.00 N ATOM 77 CA CYS A 5 -4.439 -2.119 -3.130 1.00 0.00 C ATOM 78 C CYS A 5 -5.403 -3.108 -3.780 1.00 0.00 C ATOM 79 O CYS A 5 -6.459 -3.397 -3.253 1.00 0.00 O ATOM 80 CB CYS A 5 -3.730 -2.731 -1.936 1.00 0.00 C ATOM 81 SG CYS A 5 -2.679 -4.155 -2.292 1.00 0.00 S ATOM 0 H CYS A 5 -5.660 -1.115 -1.709 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.680 -1.815 -3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.119 -1.961 -1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.481 -3.031 -1.206 1.00 0.00 H new ATOM 86 N LYS A 6 -5.002 -3.607 -4.919 1.00 0.00 N ATOM 87 CA LYS A 6 -5.855 -4.582 -5.665 1.00 0.00 C ATOM 88 C LYS A 6 -5.259 -5.982 -5.481 1.00 0.00 C ATOM 89 O LYS A 6 -5.284 -6.816 -6.367 1.00 0.00 O ATOM 90 CB LYS A 6 -5.867 -4.153 -7.155 1.00 0.00 C ATOM 91 CG LYS A 6 -6.210 -2.638 -7.294 1.00 0.00 C ATOM 92 CD LYS A 6 -7.625 -2.281 -6.757 1.00 0.00 C ATOM 93 CE LYS A 6 -8.736 -2.960 -7.588 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.624 -2.569 -9.023 1.00 0.00 N ATOM 0 H LYS A 6 -4.115 -3.380 -5.369 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.881 -4.599 -5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.894 -4.352 -7.603 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.598 -4.747 -7.703 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.465 -2.052 -6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.143 -2.351 -8.343 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.708 -2.591 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.762 -1.200 -6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.660 -4.043 -7.493 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.714 -2.674 -7.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.510 -2.801 -9.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.447 -1.547 -9.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.837 -3.087 -9.464 1.00 0.00 H new ATOM 108 N THR A 7 -4.733 -6.169 -4.297 1.00 0.00 N ATOM 109 CA THR A 7 -4.102 -7.456 -3.903 1.00 0.00 C ATOM 110 C THR A 7 -4.740 -7.905 -2.583 1.00 0.00 C ATOM 111 O THR A 7 -5.006 -9.080 -2.415 1.00 0.00 O ATOM 112 CB THR A 7 -2.578 -7.249 -3.729 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.129 -6.713 -4.967 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.856 -8.606 -3.658 1.00 0.00 C ATOM 0 H THR A 7 -4.717 -5.457 -3.567 1.00 0.00 H new ATOM 0 HA THR A 7 -4.257 -8.218 -4.667 1.00 0.00 H new ATOM 0 HB THR A 7 -2.389 -6.644 -2.842 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.163 -6.555 -4.924 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.785 -8.443 -3.536 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.235 -9.176 -2.810 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.035 -9.162 -4.578 1.00 0.00 H new ATOM 122 N CYS A 8 -4.964 -6.962 -1.692 1.00 0.00 N ATOM 123 CA CYS A 8 -5.584 -7.306 -0.370 1.00 0.00 C ATOM 124 C CYS A 8 -6.869 -6.508 -0.158 1.00 0.00 C ATOM 125 O CYS A 8 -7.819 -7.036 0.383 1.00 0.00 O ATOM 126 CB CYS A 8 -4.582 -7.000 0.759 1.00 0.00 C ATOM 127 SG CYS A 8 -4.075 -5.280 0.995 1.00 0.00 S ATOM 0 H CYS A 8 -4.745 -5.975 -1.824 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.833 -8.367 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.015 -7.353 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.684 -7.592 0.579 1.00 0.00 H new ATOM 132 N GLN A 9 -6.813 -5.270 -0.593 1.00 0.00 N ATOM 133 CA GLN A 9 -7.916 -4.247 -0.529 1.00 0.00 C ATOM 134 C GLN A 9 -7.816 -3.427 0.757 1.00 0.00 C ATOM 135 O GLN A 9 -8.680 -3.417 1.612 1.00 0.00 O ATOM 136 CB GLN A 9 -9.360 -4.908 -0.625 1.00 0.00 C ATOM 137 CG GLN A 9 -9.625 -5.362 -2.089 1.00 0.00 C ATOM 138 CD GLN A 9 -8.677 -6.484 -2.530 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.851 -7.637 -2.187 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.657 -6.189 -3.290 1.00 0.00 N ATOM 0 H GLN A 9 -5.969 -4.897 -1.029 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.788 -3.594 -1.392 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.427 -5.762 0.050 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.121 -4.193 -0.311 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.656 -5.703 -2.180 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.511 -4.509 -2.758 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.502 -5.225 -3.584 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.015 -6.923 -3.590 1.00 0.00 H new ATOM 149 N ARG A 10 -6.699 -2.753 0.814 1.00 0.00 N ATOM 150 CA ARG A 10 -6.330 -1.856 1.952 1.00 0.00 C ATOM 151 C ARG A 10 -6.204 -0.488 1.275 1.00 0.00 C ATOM 152 O ARG A 10 -5.953 -0.461 0.087 1.00 0.00 O ATOM 153 CB ARG A 10 -4.999 -2.359 2.533 1.00 0.00 C ATOM 154 CG ARG A 10 -4.576 -1.531 3.760 1.00 0.00 C ATOM 155 CD ARG A 10 -3.327 -2.195 4.366 1.00 0.00 C ATOM 156 NE ARG A 10 -2.875 -1.374 5.526 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.674 -0.862 5.530 1.00 0.00 C ATOM 158 NH1 ARG A 10 -0.642 -1.663 5.564 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.550 0.436 5.499 1.00 0.00 N ATOM 0 H ARG A 10 -5.991 -2.790 0.080 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.036 -1.822 2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.096 -3.407 2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.223 -2.305 1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.360 -0.502 3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.382 -1.494 4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.555 -3.211 4.687 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.535 -2.266 3.620 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.502 -1.213 6.314 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.781 -2.673 5.587 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.303 -1.278 5.568 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.381 1.027 5.472 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.622 0.860 5.501 1.00 0.00 H new ATOM 173 N LYS A 11 -6.361 0.598 1.996 1.00 0.00 N ATOM 174 CA LYS A 11 -6.244 1.936 1.325 1.00 0.00 C ATOM 175 C LYS A 11 -5.036 2.746 1.803 1.00 0.00 C ATOM 176 O LYS A 11 -4.449 2.449 2.826 1.00 0.00 O ATOM 177 CB LYS A 11 -7.533 2.746 1.581 1.00 0.00 C ATOM 178 CG LYS A 11 -8.754 2.007 0.968 1.00 0.00 C ATOM 179 CD LYS A 11 -10.020 2.900 1.033 1.00 0.00 C ATOM 180 CE LYS A 11 -9.896 4.061 0.025 1.00 0.00 C ATOM 181 NZ LYS A 11 -11.085 4.953 0.112 1.00 0.00 N ATOM 0 H LYS A 11 -6.560 0.620 2.996 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.101 1.749 0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.680 2.882 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.441 3.740 1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.543 1.741 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.931 1.076 1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.906 2.306 0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.146 3.294 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.990 4.632 0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.804 3.665 -0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.987 5.730 -0.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.944 4.408 -0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.155 5.345 1.073 1.00 0.00 H new ATOM 195 N PHE A 12 -4.715 3.751 1.022 1.00 0.00 N ATOM 196 CA PHE A 12 -3.562 4.650 1.316 1.00 0.00 C ATOM 197 C PHE A 12 -3.975 6.086 0.981 1.00 0.00 C ATOM 198 O PHE A 12 -5.097 6.321 0.579 1.00 0.00 O ATOM 199 CB PHE A 12 -2.373 4.140 0.452 1.00 0.00 C ATOM 200 CG PHE A 12 -2.142 2.670 0.855 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.358 2.372 1.952 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.746 1.632 0.157 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.181 1.065 2.347 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.568 0.323 0.555 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.786 0.045 1.651 1.00 0.00 C ATOM 0 H PHE A 12 -5.222 3.988 0.169 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.261 4.642 2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.603 4.220 -0.611 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.479 4.737 0.631 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.881 3.169 2.503 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.360 1.851 -0.704 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.566 0.840 3.206 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.041 -0.479 0.008 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.646 -0.978 1.967 1.00 0.00 H new ATOM 215 N SER A 13 -3.058 7.003 1.148 1.00 0.00 N ATOM 216 CA SER A 13 -3.337 8.445 0.856 1.00 0.00 C ATOM 217 C SER A 13 -2.683 8.825 -0.474 1.00 0.00 C ATOM 218 O SER A 13 -3.250 9.567 -1.251 1.00 0.00 O ATOM 219 CB SER A 13 -2.769 9.306 1.996 1.00 0.00 C ATOM 220 OG SER A 13 -1.398 8.959 2.098 1.00 0.00 O ATOM 0 H SER A 13 -2.112 6.813 1.479 1.00 0.00 H new ATOM 0 HA SER A 13 -4.411 8.614 0.783 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.888 10.368 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.292 9.110 2.932 1.00 0.00 H new ATOM 0 HG SER A 13 -0.981 9.482 2.814 1.00 0.00 H new ATOM 226 N ARG A 14 -1.505 8.295 -0.681 1.00 0.00 N ATOM 227 CA ARG A 14 -0.735 8.565 -1.932 1.00 0.00 C ATOM 228 C ARG A 14 -0.559 7.276 -2.739 1.00 0.00 C ATOM 229 O ARG A 14 -0.966 6.205 -2.333 1.00 0.00 O ATOM 230 CB ARG A 14 0.641 9.128 -1.570 1.00 0.00 C ATOM 231 CG ARG A 14 0.523 10.527 -0.962 1.00 0.00 C ATOM 232 CD ARG A 14 1.925 10.955 -0.492 1.00 0.00 C ATOM 233 NE ARG A 14 1.881 12.409 -0.168 1.00 0.00 N ATOM 234 CZ ARG A 14 2.052 12.805 1.063 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.244 12.751 1.593 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.017 13.246 1.722 1.00 0.00 N ATOM 0 H ARG A 14 -1.035 7.674 -0.022 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.285 9.287 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.135 8.462 -0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.267 9.167 -2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.135 11.232 -1.697 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.176 10.522 -0.125 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.225 10.379 0.383 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.663 10.761 -1.270 1.00 0.00 H new ATOM 0 HE ARG A 14 1.718 13.093 -0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.030 12.402 1.045 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.389 13.058 2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.101 13.275 1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.123 13.562 2.686 1.00 0.00 H new ATOM 250 N SER A 15 0.074 7.442 -3.872 1.00 0.00 N ATOM 251 CA SER A 15 0.335 6.302 -4.796 1.00 0.00 C ATOM 252 C SER A 15 1.675 5.653 -4.436 1.00 0.00 C ATOM 253 O SER A 15 1.814 4.450 -4.514 1.00 0.00 O ATOM 254 CB SER A 15 0.366 6.840 -6.236 1.00 0.00 C ATOM 255 OG SER A 15 1.489 7.709 -6.303 1.00 0.00 O ATOM 0 H SER A 15 0.428 8.340 -4.201 1.00 0.00 H new ATOM 0 HA SER A 15 -0.449 5.550 -4.707 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.458 6.026 -6.955 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.555 7.373 -6.474 1.00 0.00 H new ATOM 0 HG SER A 15 1.560 8.083 -7.206 1.00 0.00 H new ATOM 261 N ASP A 16 2.629 6.464 -4.043 1.00 0.00 N ATOM 262 CA ASP A 16 3.971 5.929 -3.669 1.00 0.00 C ATOM 263 C ASP A 16 3.735 5.086 -2.418 1.00 0.00 C ATOM 264 O ASP A 16 4.392 4.086 -2.214 1.00 0.00 O ATOM 265 CB ASP A 16 4.946 7.097 -3.371 1.00 0.00 C ATOM 266 CG ASP A 16 4.603 7.841 -2.066 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.498 8.346 -1.981 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.481 7.861 -1.219 1.00 0.00 O ATOM 0 H ASP A 16 2.532 7.476 -3.966 1.00 0.00 H new ATOM 0 HA ASP A 16 4.418 5.340 -4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.962 6.709 -3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.926 7.802 -4.202 1.00 0.00 H new ATOM 273 N HIS A 17 2.793 5.537 -1.616 1.00 0.00 N ATOM 274 CA HIS A 17 2.465 4.794 -0.367 1.00 0.00 C ATOM 275 C HIS A 17 1.984 3.415 -0.834 1.00 0.00 C ATOM 276 O HIS A 17 2.586 2.408 -0.511 1.00 0.00 O ATOM 277 CB HIS A 17 1.336 5.522 0.418 1.00 0.00 C ATOM 278 CG HIS A 17 1.844 6.835 1.029 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.115 7.657 1.708 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.096 7.430 1.024 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.828 8.665 2.094 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.069 8.565 1.691 1.00 0.00 N ATOM 0 H HIS A 17 2.245 6.382 -1.777 1.00 0.00 H new ATOM 0 HA HIS A 17 3.323 4.724 0.302 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.500 5.728 -0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.961 4.871 1.208 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.123 7.530 1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.971 7.020 0.541 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.445 9.489 2.678 1.00 0.00 H new ATOM 290 N LEU A 18 0.907 3.418 -1.584 1.00 0.00 N ATOM 291 CA LEU A 18 0.319 2.154 -2.123 1.00 0.00 C ATOM 292 C LEU A 18 1.425 1.205 -2.641 1.00 0.00 C ATOM 293 O LEU A 18 1.497 0.065 -2.234 1.00 0.00 O ATOM 294 CB LEU A 18 -0.662 2.528 -3.261 1.00 0.00 C ATOM 295 CG LEU A 18 -1.229 1.247 -3.924 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.143 0.506 -2.952 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.010 1.633 -5.199 1.00 0.00 C ATOM 0 H LEU A 18 0.402 4.263 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.211 1.625 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.478 3.132 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.150 3.136 -4.007 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.404 0.587 -4.191 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.533 -0.391 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.578 0.225 -2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.971 1.154 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.410 0.733 -5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.831 2.300 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.342 2.138 -5.896 1.00 0.00 H new ATOM 309 N LYS A 19 2.247 1.703 -3.535 1.00 0.00 N ATOM 310 CA LYS A 19 3.364 0.884 -4.108 1.00 0.00 C ATOM 311 C LYS A 19 4.183 0.220 -2.990 1.00 0.00 C ATOM 312 O LYS A 19 4.223 -0.992 -2.896 1.00 0.00 O ATOM 313 CB LYS A 19 4.257 1.817 -4.970 1.00 0.00 C ATOM 314 CG LYS A 19 5.472 1.025 -5.527 1.00 0.00 C ATOM 315 CD LYS A 19 6.353 1.913 -6.434 1.00 0.00 C ATOM 316 CE LYS A 19 5.605 2.287 -7.731 1.00 0.00 C ATOM 317 NZ LYS A 19 6.514 3.042 -8.638 1.00 0.00 N ATOM 0 H LYS A 19 2.190 2.655 -3.897 1.00 0.00 H new ATOM 0 HA LYS A 19 2.958 0.085 -4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.675 2.232 -5.793 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.605 2.658 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.069 0.641 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.118 0.162 -6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.636 2.819 -5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.275 1.387 -6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.247 1.385 -8.228 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.728 2.890 -7.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.005 3.292 -9.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.835 3.910 -8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.337 2.452 -8.874 1.00 0.00 H new ATOM 331 N THR A 20 4.811 1.043 -2.183 1.00 0.00 N ATOM 332 CA THR A 20 5.650 0.548 -1.042 1.00 0.00 C ATOM 333 C THR A 20 4.955 -0.616 -0.338 1.00 0.00 C ATOM 334 O THR A 20 5.557 -1.624 -0.024 1.00 0.00 O ATOM 335 CB THR A 20 5.880 1.721 -0.068 1.00 0.00 C ATOM 336 OG1 THR A 20 6.537 2.686 -0.875 1.00 0.00 O ATOM 337 CG2 THR A 20 6.922 1.379 1.013 1.00 0.00 C ATOM 0 H THR A 20 4.777 2.059 -2.269 1.00 0.00 H new ATOM 0 HA THR A 20 6.609 0.184 -1.410 1.00 0.00 H new ATOM 0 HB THR A 20 4.941 2.008 0.405 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.874 3.299 -1.257 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.052 2.234 1.677 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.579 0.520 1.590 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.874 1.140 0.538 1.00 0.00 H new ATOM 345 N HIS A 21 3.685 -0.404 -0.117 1.00 0.00 N ATOM 346 CA HIS A 21 2.842 -1.422 0.555 1.00 0.00 C ATOM 347 C HIS A 21 2.718 -2.736 -0.248 1.00 0.00 C ATOM 348 O HIS A 21 3.097 -3.778 0.243 1.00 0.00 O ATOM 349 CB HIS A 21 1.426 -0.803 0.801 1.00 0.00 C ATOM 350 CG HIS A 21 0.445 -1.949 1.023 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.252 -2.557 2.145 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.391 -2.589 0.121 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.618 -3.501 1.978 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.035 -3.550 0.739 1.00 0.00 N ATOM 0 H HIS A 21 3.192 0.449 -0.381 1.00 0.00 H new ATOM 0 HA HIS A 21 3.323 -1.689 1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.444 -0.143 1.668 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.120 -0.199 -0.053 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.713 -2.329 3.026 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.495 -2.337 -0.924 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.956 -4.163 2.761 1.00 0.00 H new ATOM 362 N THR A 22 2.201 -2.642 -1.446 1.00 0.00 N ATOM 363 CA THR A 22 2.011 -3.841 -2.323 1.00 0.00 C ATOM 364 C THR A 22 3.292 -4.647 -2.480 1.00 0.00 C ATOM 365 O THR A 22 3.252 -5.836 -2.734 1.00 0.00 O ATOM 366 CB THR A 22 1.525 -3.403 -3.715 1.00 0.00 C ATOM 367 OG1 THR A 22 0.408 -2.551 -3.489 1.00 0.00 O ATOM 368 CG2 THR A 22 0.944 -4.582 -4.518 1.00 0.00 C ATOM 0 H THR A 22 1.895 -1.764 -1.864 1.00 0.00 H new ATOM 0 HA THR A 22 1.267 -4.475 -1.841 1.00 0.00 H new ATOM 0 HB THR A 22 2.362 -2.956 -4.252 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.357 -3.086 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.613 -4.229 -5.495 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.711 -5.346 -4.649 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.097 -5.007 -3.979 1.00 0.00 H new ATOM 376 N ARG A 23 4.405 -3.974 -2.322 1.00 0.00 N ATOM 377 CA ARG A 23 5.714 -4.669 -2.450 1.00 0.00 C ATOM 378 C ARG A 23 6.051 -5.442 -1.141 1.00 0.00 C ATOM 379 O ARG A 23 7.176 -5.496 -0.684 1.00 0.00 O ATOM 380 CB ARG A 23 6.748 -3.567 -2.802 1.00 0.00 C ATOM 381 CG ARG A 23 8.071 -4.187 -3.307 1.00 0.00 C ATOM 382 CD ARG A 23 8.878 -3.081 -4.021 1.00 0.00 C ATOM 383 NE ARG A 23 10.197 -3.626 -4.475 1.00 0.00 N ATOM 384 CZ ARG A 23 11.323 -3.076 -4.093 1.00 0.00 C ATOM 385 NH1 ARG A 23 11.407 -1.783 -3.945 1.00 0.00 N ATOM 386 NH2 ARG A 23 12.346 -3.850 -3.870 1.00 0.00 N ATOM 0 H ARG A 23 4.460 -2.978 -2.111 1.00 0.00 H new ATOM 0 HA ARG A 23 5.711 -5.429 -3.231 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.336 -2.908 -3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.943 -2.952 -1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.642 -4.597 -2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.868 -5.012 -3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.317 -2.703 -4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.035 -2.240 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 23 10.219 -4.438 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.594 -1.195 -4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.286 -1.360 -3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.259 -4.859 -3.994 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.235 -3.448 -3.572 1.00 0.00 H new ATOM 400 N THR A 24 5.001 -6.015 -0.599 1.00 0.00 N ATOM 401 CA THR A 24 4.993 -6.839 0.645 1.00 0.00 C ATOM 402 C THR A 24 4.321 -8.171 0.233 1.00 0.00 C ATOM 403 O THR A 24 4.573 -9.211 0.809 1.00 0.00 O ATOM 404 CB THR A 24 4.161 -6.124 1.758 1.00 0.00 C ATOM 405 OG1 THR A 24 4.413 -6.903 2.920 1.00 0.00 O ATOM 406 CG2 THR A 24 2.626 -6.287 1.591 1.00 0.00 C ATOM 0 H THR A 24 4.073 -5.931 -1.013 1.00 0.00 H new ATOM 0 HA THR A 24 5.994 -6.994 1.049 1.00 0.00 H new ATOM 0 HB THR A 24 4.427 -5.067 1.760 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.926 -6.523 3.681 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.115 -5.765 2.399 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.317 -5.866 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.367 -7.345 1.622 1.00 0.00 H new ATOM 414 N HIS A 25 3.477 -8.059 -0.769 1.00 0.00 N ATOM 415 CA HIS A 25 2.713 -9.212 -1.337 1.00 0.00 C ATOM 416 C HIS A 25 3.619 -9.870 -2.381 1.00 0.00 C ATOM 417 O HIS A 25 3.758 -11.077 -2.428 1.00 0.00 O ATOM 418 CB HIS A 25 1.444 -8.749 -2.076 1.00 0.00 C ATOM 419 CG HIS A 25 0.435 -7.998 -1.201 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.067 -8.445 -0.095 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.163 -6.757 -1.382 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.903 -7.580 0.386 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.991 -6.523 -0.382 1.00 0.00 N ATOM 0 H HIS A 25 3.281 -7.172 -1.234 1.00 0.00 H new ATOM 0 HA HIS A 25 2.424 -9.879 -0.525 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.737 -8.105 -2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.953 -9.621 -2.508 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.161 -9.342 0.333 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.021 -6.089 -2.211 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.457 -7.714 1.304 1.00 0.00 H new ATOM 431 N THR A 26 4.207 -9.020 -3.185 1.00 0.00 N ATOM 432 CA THR A 26 5.125 -9.483 -4.265 1.00 0.00 C ATOM 433 C THR A 26 6.396 -9.987 -3.601 1.00 0.00 C ATOM 434 O THR A 26 6.801 -11.118 -3.793 1.00 0.00 O ATOM 435 CB THR A 26 5.432 -8.297 -5.197 1.00 0.00 C ATOM 436 OG1 THR A 26 4.159 -7.876 -5.674 1.00 0.00 O ATOM 437 CG2 THR A 26 6.207 -8.768 -6.447 1.00 0.00 C ATOM 0 H THR A 26 4.086 -8.008 -3.136 1.00 0.00 H new ATOM 0 HA THR A 26 4.678 -10.281 -4.857 1.00 0.00 H new ATOM 0 HB THR A 26 6.009 -7.537 -4.671 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.272 -7.114 -6.280 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.413 -7.913 -7.091 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.147 -9.226 -6.141 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.609 -9.497 -6.993 1.00 0.00 H new ATOM 445 N GLY A 27 6.976 -9.104 -2.839 1.00 0.00 N ATOM 446 CA GLY A 27 8.231 -9.429 -2.105 1.00 0.00 C ATOM 447 C GLY A 27 9.450 -8.812 -2.793 1.00 0.00 C ATOM 448 O GLY A 27 10.235 -8.128 -2.167 1.00 0.00 O ATOM 0 H GLY A 27 6.629 -8.156 -2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.163 -9.060 -1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.352 -10.511 -2.047 1.00 0.00 H new ATOM 452 N GLU A 28 9.540 -9.090 -4.074 1.00 0.00 N ATOM 453 CA GLU A 28 10.615 -8.630 -4.987 1.00 0.00 C ATOM 454 C GLU A 28 11.775 -7.803 -4.387 1.00 0.00 C ATOM 455 O GLU A 28 11.904 -6.630 -4.660 1.00 0.00 O ATOM 456 CB GLU A 28 9.878 -7.869 -6.087 1.00 0.00 C ATOM 457 CG GLU A 28 9.076 -6.680 -5.488 1.00 0.00 C ATOM 458 CD GLU A 28 8.661 -5.685 -6.585 1.00 0.00 C ATOM 459 OE1 GLU A 28 9.568 -5.103 -7.159 1.00 0.00 O ATOM 460 OE2 GLU A 28 7.465 -5.558 -6.789 1.00 0.00 O ATOM 0 H GLU A 28 8.846 -9.667 -4.549 1.00 0.00 H new ATOM 0 HA GLU A 28 11.168 -9.505 -5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 28 10.593 -7.499 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 28 9.201 -8.543 -6.612 1.00 0.00 H new ATOM 0 HG2 GLU A 28 8.189 -7.056 -4.978 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.681 -6.169 -4.739 1.00 0.00 H new ATOM 467 N LYS A 29 12.574 -8.452 -3.571 1.00 0.00 N ATOM 468 CA LYS A 29 13.763 -7.826 -2.885 1.00 0.00 C ATOM 469 C LYS A 29 13.312 -7.119 -1.603 1.00 0.00 C ATOM 470 O LYS A 29 12.400 -6.317 -1.595 1.00 0.00 O ATOM 471 CB LYS A 29 14.491 -6.769 -3.790 1.00 0.00 C ATOM 472 CG LYS A 29 14.890 -7.393 -5.150 1.00 0.00 C ATOM 473 CD LYS A 29 15.634 -6.335 -5.998 1.00 0.00 C ATOM 474 CE LYS A 29 16.016 -6.941 -7.359 1.00 0.00 C ATOM 475 NZ LYS A 29 16.909 -8.121 -7.172 1.00 0.00 N ATOM 0 H LYS A 29 12.446 -9.437 -3.340 1.00 0.00 H new ATOM 0 HA LYS A 29 14.459 -8.636 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.837 -5.913 -3.955 1.00 0.00 H new ATOM 0 HB3 LYS A 29 15.380 -6.397 -3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 29 15.528 -8.263 -4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 29 14.002 -7.741 -5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 29 15.001 -5.460 -6.143 1.00 0.00 H new ATOM 0 HD3 LYS A 29 16.529 -5.998 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 29 15.116 -7.240 -7.896 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.518 -6.191 -7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 17.359 -8.362 -8.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 17.642 -7.894 -6.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 16.349 -8.931 -6.837 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.146 -4.903 -0.191 1.00 0.00 ZN