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 -145:sc= 0.389 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.43! K(o=-2!,f=-3.5) USER MOD Single : A 1 LYS N :NH3+ -135:sc= -1.86 (180deg=-5.69!) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -0.0558 (180deg=-0.307) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 143:sc= -2.63 (180deg=-4.91!) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00696 USER MOD Single : A 9 GLN : amide:sc= -2.3! C(o=-2.3!,f=-2.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0137 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0949) USER MOD Single : A 20 THR OG1 : rot 91:sc= 0.734 USER MOD Single : A 22 THR OG1 : rot 160:sc= -0.307 USER MOD Single : A 24 THR OG1 : rot -28:sc= 0.301 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 -8.230 12.108 -2.904 1.00 0.00 N ATOM 2 CA LYS A 1 -7.586 10.952 -3.589 1.00 0.00 C ATOM 3 C LYS A 1 -7.134 9.892 -2.560 1.00 0.00 C ATOM 4 O LYS A 1 -5.983 9.864 -2.171 1.00 0.00 O ATOM 5 CB LYS A 1 -6.347 11.416 -4.408 1.00 0.00 C ATOM 6 CG LYS A 1 -6.745 12.187 -5.697 1.00 0.00 C ATOM 7 CD LYS A 1 -7.363 13.590 -5.435 1.00 0.00 C ATOM 8 CE LYS A 1 -6.371 14.510 -4.690 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.100 14.637 -5.457 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.100 12.370 -3.409 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.464 11.845 -1.925 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.576 12.917 -2.899 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.324 10.516 -4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.721 12.054 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.747 10.547 -4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.862 12.303 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.460 11.587 -6.260 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.645 14.048 -6.383 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.275 13.484 -4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.816 15.495 -4.547 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.166 14.106 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.528 15.407 -5.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.569 13.745 -5.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.315 14.848 -6.453 1.00 0.00 H new ATOM 25 N PRO A 2 -8.048 9.046 -2.137 1.00 0.00 N ATOM 26 CA PRO A 2 -7.709 7.762 -1.466 1.00 0.00 C ATOM 27 C PRO A 2 -7.262 6.777 -2.553 1.00 0.00 C ATOM 28 O PRO A 2 -7.741 6.809 -3.669 1.00 0.00 O ATOM 29 CB PRO A 2 -9.010 7.339 -0.754 1.00 0.00 C ATOM 30 CG PRO A 2 -9.932 8.596 -0.874 1.00 0.00 C ATOM 31 CD PRO A 2 -9.520 9.224 -2.212 1.00 0.00 C ATOM 0 HA PRO A 2 -6.898 7.818 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.460 6.467 -1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.828 7.076 0.288 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.987 8.321 -0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.779 9.286 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.959 8.709 -3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.810 10.272 -2.287 1.00 0.00 H new ATOM 39 N PHE A 3 -6.349 5.937 -2.161 1.00 0.00 N ATOM 40 CA PHE A 3 -5.778 4.894 -3.064 1.00 0.00 C ATOM 41 C PHE A 3 -6.083 3.547 -2.423 1.00 0.00 C ATOM 42 O PHE A 3 -6.298 3.486 -1.231 1.00 0.00 O ATOM 43 CB PHE A 3 -4.264 5.081 -3.167 1.00 0.00 C ATOM 44 CG PHE A 3 -3.893 6.268 -4.061 1.00 0.00 C ATOM 45 CD1 PHE A 3 -4.054 7.570 -3.623 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.381 6.041 -5.324 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.706 8.626 -4.437 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.032 7.095 -6.138 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.193 8.390 -5.695 1.00 0.00 C ATOM 0 H PHE A 3 -5.959 5.928 -1.218 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.204 4.961 -4.065 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.849 5.233 -2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.812 4.172 -3.565 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.454 7.760 -2.638 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.253 5.028 -5.676 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.835 9.640 -4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.632 6.907 -7.123 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.918 9.218 -6.332 1.00 0.00 H new ATOM 59 N GLN A 4 -6.101 2.508 -3.214 1.00 0.00 N ATOM 60 CA GLN A 4 -6.387 1.153 -2.658 1.00 0.00 C ATOM 61 C GLN A 4 -5.477 0.116 -3.320 1.00 0.00 C ATOM 62 O GLN A 4 -5.004 0.317 -4.423 1.00 0.00 O ATOM 63 CB GLN A 4 -7.874 0.816 -2.916 1.00 0.00 C ATOM 64 CG GLN A 4 -8.221 -0.554 -2.282 1.00 0.00 C ATOM 65 CD GLN A 4 -9.685 -0.912 -2.533 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.151 -0.943 -3.655 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.447 -1.192 -1.513 1.00 0.00 N ATOM 0 H GLN A 4 -5.930 2.538 -4.219 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.194 1.139 -1.585 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.511 1.594 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.070 0.791 -3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.576 -1.327 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.028 -0.523 -1.210 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.063 -1.168 -0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.427 -1.435 -1.660 1.00 0.00 H new ATOM 76 N CYS A 5 -5.265 -0.964 -2.614 1.00 0.00 N ATOM 77 CA CYS A 5 -4.405 -2.057 -3.151 1.00 0.00 C ATOM 78 C CYS A 5 -5.319 -3.038 -3.883 1.00 0.00 C ATOM 79 O CYS A 5 -6.425 -3.310 -3.461 1.00 0.00 O ATOM 80 CB CYS A 5 -3.699 -2.740 -1.981 1.00 0.00 C ATOM 81 SG CYS A 5 -2.672 -4.177 -2.373 1.00 0.00 S ATOM 0 H CYS A 5 -5.652 -1.135 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.648 -1.679 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.072 -2.000 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.457 -3.050 -1.262 1.00 0.00 H new ATOM 86 N LYS A 6 -4.817 -3.556 -4.973 1.00 0.00 N ATOM 87 CA LYS A 6 -5.605 -4.525 -5.793 1.00 0.00 C ATOM 88 C LYS A 6 -5.062 -5.933 -5.557 1.00 0.00 C ATOM 89 O LYS A 6 -4.974 -6.746 -6.458 1.00 0.00 O ATOM 90 CB LYS A 6 -5.466 -4.092 -7.274 1.00 0.00 C ATOM 91 CG LYS A 6 -6.071 -2.675 -7.498 1.00 0.00 C ATOM 92 CD LYS A 6 -7.590 -2.578 -7.155 1.00 0.00 C ATOM 93 CE LYS A 6 -8.461 -3.451 -8.093 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.281 -4.908 -7.823 1.00 0.00 N ATOM 0 H LYS A 6 -3.886 -3.348 -5.334 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.660 -4.532 -5.519 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.414 -4.092 -7.560 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.971 -4.813 -7.917 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.524 -1.956 -6.889 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.924 -2.388 -8.539 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.748 -2.889 -6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.911 -1.539 -7.227 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.510 -3.185 -7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.202 -3.239 -9.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.192 -5.397 -7.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.591 -5.303 -8.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.935 -5.041 -6.851 1.00 0.00 H new ATOM 108 N THR A 7 -4.716 -6.152 -4.314 1.00 0.00 N ATOM 109 CA THR A 7 -4.163 -7.465 -3.878 1.00 0.00 C ATOM 110 C THR A 7 -4.803 -7.896 -2.553 1.00 0.00 C ATOM 111 O THR A 7 -5.157 -9.048 -2.399 1.00 0.00 O ATOM 112 CB THR A 7 -2.639 -7.340 -3.710 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.179 -6.799 -4.941 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.991 -8.740 -3.641 1.00 0.00 C ATOM 0 H THR A 7 -4.796 -5.460 -3.569 1.00 0.00 H new ATOM 0 HA THR A 7 -4.387 -8.220 -4.632 1.00 0.00 H new ATOM 0 HB THR A 7 -2.402 -6.759 -2.819 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.206 -6.689 -4.907 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.912 -8.636 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.399 -9.288 -2.792 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.204 -9.285 -4.561 1.00 0.00 H new ATOM 122 N CYS A 8 -4.933 -6.956 -1.642 1.00 0.00 N ATOM 123 CA CYS A 8 -5.538 -7.272 -0.307 1.00 0.00 C ATOM 124 C CYS A 8 -6.807 -6.457 -0.102 1.00 0.00 C ATOM 125 O CYS A 8 -7.779 -6.970 0.415 1.00 0.00 O ATOM 126 CB CYS A 8 -4.519 -6.946 0.794 1.00 0.00 C ATOM 127 SG CYS A 8 -3.998 -5.221 0.975 1.00 0.00 S ATOM 0 H CYS A 8 -4.646 -5.985 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.796 -8.330 -0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.938 -7.271 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.628 -7.548 0.616 1.00 0.00 H new ATOM 132 N GLN A 9 -6.703 -5.221 -0.522 1.00 0.00 N ATOM 133 CA GLN A 9 -7.762 -4.162 -0.471 1.00 0.00 C ATOM 134 C GLN A 9 -7.619 -3.320 0.797 1.00 0.00 C ATOM 135 O GLN A 9 -8.514 -3.185 1.609 1.00 0.00 O ATOM 136 CB GLN A 9 -9.230 -4.768 -0.540 1.00 0.00 C ATOM 137 CG GLN A 9 -9.548 -5.228 -1.989 1.00 0.00 C ATOM 138 CD GLN A 9 -8.626 -6.362 -2.463 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.834 -7.518 -2.161 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.592 -6.071 -3.204 1.00 0.00 N ATOM 0 H GLN A 9 -5.839 -4.875 -0.938 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.618 -3.534 -1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.317 -5.611 0.145 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.956 -4.021 -0.219 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.585 -5.561 -2.042 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.451 -4.379 -2.666 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.407 -5.102 -3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.968 -6.812 -3.523 1.00 0.00 H new ATOM 149 N ARG A 10 -6.433 -2.778 0.896 1.00 0.00 N ATOM 150 CA ARG A 10 -6.050 -1.897 2.041 1.00 0.00 C ATOM 151 C ARG A 10 -6.026 -0.529 1.362 1.00 0.00 C ATOM 152 O ARG A 10 -5.882 -0.477 0.155 1.00 0.00 O ATOM 153 CB ARG A 10 -4.638 -2.256 2.565 1.00 0.00 C ATOM 154 CG ARG A 10 -4.269 -1.273 3.706 1.00 0.00 C ATOM 155 CD ARG A 10 -2.883 -1.586 4.277 1.00 0.00 C ATOM 156 NE ARG A 10 -2.616 -0.580 5.347 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.606 0.241 5.247 1.00 0.00 C ATOM 158 NH1 ARG A 10 -1.743 1.353 4.577 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.480 -0.076 5.824 1.00 0.00 N ATOM 0 H ARG A 10 -5.691 -2.914 0.209 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.713 -1.970 2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.620 -3.283 2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.907 -2.191 1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.288 -0.250 3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.015 -1.335 4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.852 -2.598 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.123 -1.531 3.497 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.227 -0.534 6.162 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.635 1.576 4.136 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.958 1.999 4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.401 -0.952 6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.321 0.552 5.758 1.00 0.00 H new ATOM 173 N LYS A 11 -6.159 0.527 2.121 1.00 0.00 N ATOM 174 CA LYS A 11 -6.144 1.874 1.481 1.00 0.00 C ATOM 175 C LYS A 11 -4.892 2.683 1.819 1.00 0.00 C ATOM 176 O LYS A 11 -4.127 2.335 2.699 1.00 0.00 O ATOM 177 CB LYS A 11 -7.431 2.640 1.921 1.00 0.00 C ATOM 178 CG LYS A 11 -7.750 2.534 3.450 1.00 0.00 C ATOM 179 CD LYS A 11 -6.625 3.131 4.322 1.00 0.00 C ATOM 180 CE LYS A 11 -7.048 3.142 5.798 1.00 0.00 C ATOM 181 NZ LYS A 11 -5.957 3.732 6.625 1.00 0.00 N ATOM 0 H LYS A 11 -6.275 0.517 3.134 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.126 1.738 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.323 3.692 1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.280 2.255 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.685 3.052 3.661 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.898 1.488 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.713 2.547 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.399 4.145 3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.964 3.720 5.920 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.264 2.127 6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.244 3.739 7.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.093 3.163 6.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.772 4.706 6.311 1.00 0.00 H new ATOM 195 N PHE A 12 -4.736 3.745 1.070 1.00 0.00 N ATOM 196 CA PHE A 12 -3.581 4.673 1.223 1.00 0.00 C ATOM 197 C PHE A 12 -4.070 6.092 0.935 1.00 0.00 C ATOM 198 O PHE A 12 -5.213 6.296 0.575 1.00 0.00 O ATOM 199 CB PHE A 12 -2.482 4.213 0.227 1.00 0.00 C ATOM 200 CG PHE A 12 -2.094 2.781 0.624 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.130 2.570 1.590 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.729 1.690 0.050 1.00 0.00 C ATOM 203 CE1 PHE A 12 -0.810 1.290 1.979 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.404 0.411 0.442 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.449 0.217 1.406 1.00 0.00 C ATOM 0 H PHE A 12 -5.388 4.013 0.333 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.163 4.663 2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.852 4.243 -0.798 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.617 4.875 0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.626 3.412 2.041 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.482 1.844 -0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.056 1.128 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.900 -0.436 -0.008 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.197 -0.786 1.717 1.00 0.00 H new ATOM 215 N SER A 13 -3.178 7.030 1.089 1.00 0.00 N ATOM 216 CA SER A 13 -3.510 8.465 0.844 1.00 0.00 C ATOM 217 C SER A 13 -2.893 8.877 -0.491 1.00 0.00 C ATOM 218 O SER A 13 -3.441 9.680 -1.219 1.00 0.00 O ATOM 219 CB SER A 13 -2.925 9.313 1.985 1.00 0.00 C ATOM 220 OG SER A 13 -1.521 9.094 1.936 1.00 0.00 O ATOM 0 H SER A 13 -2.215 6.861 1.380 1.00 0.00 H new ATOM 0 HA SER A 13 -4.589 8.615 0.809 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.163 10.368 1.852 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.336 9.012 2.949 1.00 0.00 H new ATOM 0 HG SER A 13 -1.156 9.107 2.845 1.00 0.00 H new ATOM 226 N ARG A 14 -1.756 8.288 -0.749 1.00 0.00 N ATOM 227 CA ARG A 14 -0.991 8.559 -1.999 1.00 0.00 C ATOM 228 C ARG A 14 -0.803 7.287 -2.836 1.00 0.00 C ATOM 229 O ARG A 14 -1.335 6.238 -2.527 1.00 0.00 O ATOM 230 CB ARG A 14 0.341 9.153 -1.559 1.00 0.00 C ATOM 231 CG ARG A 14 0.102 10.516 -0.890 1.00 0.00 C ATOM 232 CD ARG A 14 1.219 10.784 0.113 1.00 0.00 C ATOM 233 NE ARG A 14 1.033 12.177 0.612 1.00 0.00 N ATOM 234 CZ ARG A 14 0.846 12.432 1.883 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.026 11.705 2.597 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.500 13.429 2.410 1.00 0.00 N ATOM 0 H ARG A 14 -1.314 7.611 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.530 9.250 -2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.840 8.478 -0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.001 9.269 -2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.075 11.304 -1.642 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.865 10.523 -0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.177 10.071 0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.195 10.670 -0.358 1.00 0.00 H new ATOM 0 HE ARG A 14 1.052 12.950 -0.053 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.476 10.930 2.165 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.111 11.914 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.134 13.984 1.835 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.377 13.655 3.397 1.00 0.00 H new ATOM 250 N SER A 15 -0.030 7.449 -3.878 1.00 0.00 N ATOM 251 CA SER A 15 0.286 6.338 -4.826 1.00 0.00 C ATOM 252 C SER A 15 1.619 5.716 -4.412 1.00 0.00 C ATOM 253 O SER A 15 1.821 4.527 -4.551 1.00 0.00 O ATOM 254 CB SER A 15 0.380 6.906 -6.249 1.00 0.00 C ATOM 255 OG SER A 15 1.317 7.976 -6.173 1.00 0.00 O ATOM 0 H SER A 15 0.410 8.337 -4.119 1.00 0.00 H new ATOM 0 HA SER A 15 -0.493 5.576 -4.803 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.712 6.144 -6.954 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.591 7.259 -6.595 1.00 0.00 H new ATOM 0 HG SER A 15 1.423 8.382 -7.059 1.00 0.00 H new ATOM 261 N ASP A 16 2.505 6.537 -3.902 1.00 0.00 N ATOM 262 CA ASP A 16 3.834 6.016 -3.467 1.00 0.00 C ATOM 263 C ASP A 16 3.551 5.179 -2.219 1.00 0.00 C ATOM 264 O ASP A 16 4.193 4.172 -2.002 1.00 0.00 O ATOM 265 CB ASP A 16 4.797 7.196 -3.144 1.00 0.00 C ATOM 266 CG ASP A 16 4.183 8.195 -2.147 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.295 8.913 -2.571 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.633 8.187 -1.014 1.00 0.00 O ATOM 0 H ASP A 16 2.365 7.539 -3.770 1.00 0.00 H new ATOM 0 HA ASP A 16 4.318 5.423 -4.243 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.727 6.801 -2.734 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.052 7.717 -4.067 1.00 0.00 H new ATOM 273 N HIS A 17 2.592 5.630 -1.446 1.00 0.00 N ATOM 274 CA HIS A 17 2.204 4.904 -0.198 1.00 0.00 C ATOM 275 C HIS A 17 1.620 3.519 -0.532 1.00 0.00 C ATOM 276 O HIS A 17 1.485 2.681 0.338 1.00 0.00 O ATOM 277 CB HIS A 17 1.146 5.736 0.578 1.00 0.00 C ATOM 278 CG HIS A 17 1.770 6.913 1.345 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.100 7.754 2.065 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.081 7.340 1.475 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.904 8.618 2.595 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.147 8.398 2.255 1.00 0.00 N ATOM 0 H HIS A 17 2.057 6.479 -1.630 1.00 0.00 H new ATOM 0 HA HIS A 17 3.094 4.769 0.416 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.402 6.116 -0.122 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.621 5.087 1.279 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.088 7.738 2.195 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.931 6.870 1.002 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.587 9.424 3.240 1.00 0.00 H new ATOM 290 N LEU A 18 1.302 3.328 -1.787 1.00 0.00 N ATOM 291 CA LEU A 18 0.721 2.039 -2.261 1.00 0.00 C ATOM 292 C LEU A 18 1.819 1.185 -2.919 1.00 0.00 C ATOM 293 O LEU A 18 1.980 0.026 -2.596 1.00 0.00 O ATOM 294 CB LEU A 18 -0.400 2.380 -3.260 1.00 0.00 C ATOM 295 CG LEU A 18 -1.022 1.097 -3.859 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.801 0.319 -2.797 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.962 1.503 -5.015 1.00 0.00 C ATOM 0 H LEU A 18 1.424 4.029 -2.518 1.00 0.00 H new ATOM 0 HA LEU A 18 0.312 1.460 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.173 2.963 -2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.001 3.002 -4.061 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.227 0.449 -4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.228 -0.579 -3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.129 0.036 -1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.602 0.944 -2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.410 0.610 -5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.748 2.154 -4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.392 2.032 -5.779 1.00 0.00 H new ATOM 309 N LYS A 19 2.552 1.759 -3.836 1.00 0.00 N ATOM 310 CA LYS A 19 3.641 0.982 -4.514 1.00 0.00 C ATOM 311 C LYS A 19 4.641 0.401 -3.511 1.00 0.00 C ATOM 312 O LYS A 19 5.193 -0.658 -3.741 1.00 0.00 O ATOM 313 CB LYS A 19 4.351 1.918 -5.532 1.00 0.00 C ATOM 314 CG LYS A 19 3.612 1.847 -6.905 1.00 0.00 C ATOM 315 CD LYS A 19 2.167 2.423 -6.840 1.00 0.00 C ATOM 316 CE LYS A 19 1.371 2.006 -8.097 1.00 0.00 C ATOM 317 NZ LYS A 19 2.043 2.469 -9.346 1.00 0.00 N ATOM 0 H LYS A 19 2.448 2.725 -4.146 1.00 0.00 H new ATOM 0 HA LYS A 19 3.200 0.131 -5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.353 2.943 -5.160 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.393 1.620 -5.651 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.185 2.398 -7.650 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.571 0.810 -7.238 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.663 2.060 -5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.204 3.510 -6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.266 0.921 -8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.365 2.423 -8.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.428 2.279 -10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.228 3.490 -9.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.943 1.961 -9.465 1.00 0.00 H new ATOM 331 N THR A 20 4.851 1.104 -2.429 1.00 0.00 N ATOM 332 CA THR A 20 5.797 0.622 -1.381 1.00 0.00 C ATOM 333 C THR A 20 5.079 -0.516 -0.643 1.00 0.00 C ATOM 334 O THR A 20 5.675 -1.533 -0.346 1.00 0.00 O ATOM 335 CB THR A 20 6.110 1.791 -0.439 1.00 0.00 C ATOM 336 OG1 THR A 20 6.631 2.780 -1.316 1.00 0.00 O ATOM 337 CG2 THR A 20 7.283 1.473 0.502 1.00 0.00 C ATOM 0 H THR A 20 4.404 1.998 -2.226 1.00 0.00 H new ATOM 0 HA THR A 20 6.739 0.261 -1.793 1.00 0.00 H new ATOM 0 HB THR A 20 5.230 2.051 0.150 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.900 3.346 -1.642 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.471 2.328 1.152 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.036 0.603 1.110 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.175 1.262 -0.087 1.00 0.00 H new ATOM 345 N HIS A 21 3.814 -0.302 -0.379 1.00 0.00 N ATOM 346 CA HIS A 21 2.990 -1.328 0.338 1.00 0.00 C ATOM 347 C HIS A 21 2.979 -2.712 -0.356 1.00 0.00 C ATOM 348 O HIS A 21 3.356 -3.704 0.233 1.00 0.00 O ATOM 349 CB HIS A 21 1.545 -0.791 0.459 1.00 0.00 C ATOM 350 CG HIS A 21 0.598 -1.959 0.750 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.453 -2.550 1.892 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.261 -2.630 -0.103 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.415 -3.505 1.778 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.876 -3.585 0.557 1.00 0.00 N ATOM 0 H HIS A 21 3.310 0.548 -0.632 1.00 0.00 H new ATOM 0 HA HIS A 21 3.442 -1.487 1.317 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.485 -0.051 1.257 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.252 -0.290 -0.464 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.946 -2.302 2.750 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.404 -2.404 -1.149 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.719 -4.152 2.588 1.00 0.00 H new ATOM 362 N THR A 22 2.539 -2.698 -1.589 1.00 0.00 N ATOM 363 CA THR A 22 2.418 -3.887 -2.480 1.00 0.00 C ATOM 364 C THR A 22 3.605 -4.836 -2.402 1.00 0.00 C ATOM 365 O THR A 22 3.494 -6.015 -2.688 1.00 0.00 O ATOM 366 CB THR A 22 2.212 -3.339 -3.903 1.00 0.00 C ATOM 367 OG1 THR A 22 3.182 -2.313 -4.053 1.00 0.00 O ATOM 368 CG2 THR A 22 0.831 -2.664 -4.067 1.00 0.00 C ATOM 0 H THR A 22 2.236 -1.837 -2.044 1.00 0.00 H new ATOM 0 HA THR A 22 1.576 -4.501 -2.161 1.00 0.00 H new ATOM 0 HB THR A 22 2.289 -4.152 -4.625 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.330 -2.140 -5.006 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.727 -2.291 -5.086 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.044 -3.391 -3.864 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.747 -1.833 -3.366 1.00 0.00 H new ATOM 376 N ARG A 23 4.722 -4.281 -2.004 1.00 0.00 N ATOM 377 CA ARG A 23 5.950 -5.106 -1.890 1.00 0.00 C ATOM 378 C ARG A 23 5.859 -6.091 -0.699 1.00 0.00 C ATOM 379 O ARG A 23 6.838 -6.715 -0.346 1.00 0.00 O ATOM 380 CB ARG A 23 7.172 -4.182 -1.696 1.00 0.00 C ATOM 381 CG ARG A 23 7.335 -3.207 -2.886 1.00 0.00 C ATOM 382 CD ARG A 23 8.525 -2.283 -2.586 1.00 0.00 C ATOM 383 NE ARG A 23 8.685 -1.315 -3.716 1.00 0.00 N ATOM 384 CZ ARG A 23 8.573 -0.033 -3.486 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.416 0.540 -2.672 1.00 0.00 N ATOM 386 NH2 ARG A 23 7.623 0.639 -4.071 1.00 0.00 N ATOM 0 H ARG A 23 4.831 -3.298 -1.756 1.00 0.00 H new ATOM 0 HA ARG A 23 6.056 -5.686 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.059 -3.615 -0.772 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.074 -4.785 -1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.505 -3.759 -3.810 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.426 -2.623 -3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.360 -1.747 -1.651 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.435 -2.869 -2.460 1.00 0.00 H new ATOM 0 HE ARG A 23 8.880 -1.653 -4.658 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.149 -0.011 -2.226 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.342 1.539 -2.482 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.976 0.165 -4.701 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.526 1.640 -3.899 1.00 0.00 H new ATOM 400 N THR A 24 4.689 -6.208 -0.121 1.00 0.00 N ATOM 401 CA THR A 24 4.467 -7.127 1.038 1.00 0.00 C ATOM 402 C THR A 24 3.652 -8.351 0.569 1.00 0.00 C ATOM 403 O THR A 24 3.393 -9.253 1.340 1.00 0.00 O ATOM 404 CB THR A 24 3.718 -6.324 2.138 1.00 0.00 C ATOM 405 OG1 THR A 24 3.688 -7.178 3.275 1.00 0.00 O ATOM 406 CG2 THR A 24 2.217 -6.114 1.811 1.00 0.00 C ATOM 0 H THR A 24 3.859 -5.692 -0.412 1.00 0.00 H new ATOM 0 HA THR A 24 5.409 -7.497 1.444 1.00 0.00 H new ATOM 0 HB THR A 24 4.216 -5.361 2.255 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.710 -8.113 2.982 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.745 -5.547 2.614 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.122 -5.564 0.875 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.727 -7.083 1.714 1.00 0.00 H new ATOM 414 N HIS A 25 3.279 -8.335 -0.689 1.00 0.00 N ATOM 415 CA HIS A 25 2.487 -9.449 -1.290 1.00 0.00 C ATOM 416 C HIS A 25 3.418 -10.209 -2.229 1.00 0.00 C ATOM 417 O HIS A 25 3.565 -11.409 -2.109 1.00 0.00 O ATOM 418 CB HIS A 25 1.311 -8.904 -2.104 1.00 0.00 C ATOM 419 CG HIS A 25 0.335 -8.127 -1.220 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.142 -8.530 -0.089 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.247 -6.888 -1.418 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.949 -7.637 0.391 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.040 -6.603 -0.408 1.00 0.00 N ATOM 0 H HIS A 25 3.497 -7.578 -1.337 1.00 0.00 H new ATOM 0 HA HIS A 25 2.092 -10.089 -0.501 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.684 -8.254 -2.896 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.788 -9.729 -2.589 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.083 -9.418 0.359 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.076 -6.251 -2.273 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.478 -7.733 1.328 1.00 0.00 H new ATOM 431 N THR A 26 4.012 -9.473 -3.134 1.00 0.00 N ATOM 432 CA THR A 26 4.954 -10.094 -4.119 1.00 0.00 C ATOM 433 C THR A 26 6.289 -9.347 -4.018 1.00 0.00 C ATOM 434 O THR A 26 6.882 -8.949 -5.002 1.00 0.00 O ATOM 435 CB THR A 26 4.333 -9.974 -5.540 1.00 0.00 C ATOM 436 OG1 THR A 26 3.045 -10.568 -5.447 1.00 0.00 O ATOM 437 CG2 THR A 26 5.049 -10.905 -6.542 1.00 0.00 C ATOM 0 H THR A 26 3.886 -8.466 -3.235 1.00 0.00 H new ATOM 0 HA THR A 26 5.124 -11.151 -3.914 1.00 0.00 H new ATOM 0 HB THR A 26 4.374 -8.931 -5.853 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.599 -10.521 -6.319 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.593 -10.799 -7.526 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.104 -10.635 -6.600 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.956 -11.939 -6.208 1.00 0.00 H new ATOM 445 N GLY A 27 6.707 -9.187 -2.788 1.00 0.00 N ATOM 446 CA GLY A 27 7.988 -8.487 -2.477 1.00 0.00 C ATOM 447 C GLY A 27 8.706 -9.180 -1.313 1.00 0.00 C ATOM 448 O GLY A 27 9.911 -9.339 -1.342 1.00 0.00 O ATOM 0 H GLY A 27 6.201 -9.521 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.630 -8.482 -3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.789 -7.446 -2.222 1.00 0.00 H new ATOM 452 N GLU A 28 7.937 -9.567 -0.323 1.00 0.00 N ATOM 453 CA GLU A 28 8.495 -10.254 0.877 1.00 0.00 C ATOM 454 C GLU A 28 8.260 -11.759 0.765 1.00 0.00 C ATOM 455 O GLU A 28 9.199 -12.529 0.824 1.00 0.00 O ATOM 456 CB GLU A 28 7.800 -9.692 2.146 1.00 0.00 C ATOM 457 CG GLU A 28 8.653 -8.566 2.779 1.00 0.00 C ATOM 458 CD GLU A 28 8.625 -7.299 1.908 1.00 0.00 C ATOM 459 OE1 GLU A 28 7.735 -6.500 2.150 1.00 0.00 O ATOM 460 OE2 GLU A 28 9.490 -7.206 1.051 1.00 0.00 O ATOM 0 H GLU A 28 6.926 -9.431 -0.300 1.00 0.00 H new ATOM 0 HA GLU A 28 9.568 -10.075 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.814 -9.307 1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.650 -10.493 2.870 1.00 0.00 H new ATOM 0 HG2 GLU A 28 8.276 -8.335 3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.681 -8.907 2.898 1.00 0.00 H new ATOM 467 N LYS A 29 7.005 -12.094 0.610 1.00 0.00 N ATOM 468 CA LYS A 29 6.515 -13.511 0.472 1.00 0.00 C ATOM 469 C LYS A 29 7.574 -14.628 0.434 1.00 0.00 C ATOM 470 O LYS A 29 8.077 -15.085 1.441 1.00 0.00 O ATOM 471 CB LYS A 29 5.639 -13.592 -0.811 1.00 0.00 C ATOM 472 CG LYS A 29 6.281 -12.873 -2.034 1.00 0.00 C ATOM 473 CD LYS A 29 7.657 -13.459 -2.407 1.00 0.00 C ATOM 474 CE LYS A 29 8.177 -12.765 -3.676 1.00 0.00 C ATOM 475 NZ LYS A 29 9.505 -13.329 -4.044 1.00 0.00 N ATOM 0 H LYS A 29 6.254 -11.405 0.571 1.00 0.00 H new ATOM 0 HA LYS A 29 5.968 -13.710 1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.467 -14.639 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.664 -13.149 -0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.612 -12.952 -2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.390 -11.812 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.360 -13.317 -1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.575 -14.533 -2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.471 -12.905 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.260 -11.691 -3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.856 -12.859 -4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.176 -13.173 -3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.412 -14.349 -4.222 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.095 -4.916 -0.276 1.00 0.00 ZN