USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 11 HIS HE2 : A 11 HIS NE2 : A 54H ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 55H ZNZN :(H bumps) USER MOD Single : A 1 LEU N :NH3+ 135:sc= -0.307 (180deg=-1.86!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.719 X(o=-0.72,f=-0.4) USER MOD Single : A 8 LYS NZ :NH3+ -139:sc= -0.364 (180deg=-0.514) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -171:sc= 0 (180deg=-0.112) USER MOD Single : A 18 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.2) USER MOD Single : A 21 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.3) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0336 F(o=-0.61,f=-0.034) USER MOD Single : A 29 SER OG : rot 76:sc= 0.736 USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= 0.945 (180deg=0.504) USER MOD Single : A 36 GLN : amide:sc= 0.269 K(o=0.27,f=-2.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -9.634 1.966 8.086 1.00 0.00 N ATOM 2 CA LEU A 1 -9.091 0.948 7.167 1.00 0.00 C ATOM 3 C LEU A 1 -8.453 1.583 5.933 1.00 0.00 C ATOM 4 O LEU A 1 -8.940 2.605 5.448 1.00 0.00 O ATOM 5 CB LEU A 1 -10.142 -0.110 6.784 1.00 0.00 C ATOM 6 CG LEU A 1 -11.190 0.296 5.727 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.089 -0.913 5.441 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.080 1.470 6.154 1.00 0.00 C ATOM 0 H1 LEU A 1 -10.581 1.677 8.404 1.00 0.00 H new ATOM 0 H2 LEU A 1 -9.006 2.060 8.910 1.00 0.00 H new ATOM 0 H3 LEU A 1 -9.698 2.880 7.593 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.302 0.426 7.708 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -9.617 -0.993 6.419 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.671 -0.406 7.690 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.637 0.621 4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -12.836 -0.642 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.482 -1.737 5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -12.588 -1.220 6.360 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.790 1.696 5.359 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.623 1.204 7.061 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.460 2.346 6.346 1.00 0.00 H new ATOM 22 N THR A 2 -7.370 0.979 5.427 1.00 0.00 N ATOM 23 CA THR A 2 -6.734 1.417 4.196 1.00 0.00 C ATOM 24 C THR A 2 -6.126 0.239 3.447 1.00 0.00 C ATOM 25 O THR A 2 -5.696 -0.747 4.043 1.00 0.00 O ATOM 26 CB THR A 2 -5.716 2.542 4.449 1.00 0.00 C ATOM 27 OG1 THR A 2 -5.290 3.076 3.211 1.00 0.00 O ATOM 28 CG2 THR A 2 -4.486 2.071 5.233 1.00 0.00 C ATOM 0 H THR A 2 -6.918 0.176 5.864 1.00 0.00 H new ATOM 0 HA THR A 2 -7.505 1.842 3.553 1.00 0.00 H new ATOM 0 HB THR A 2 -6.221 3.297 5.052 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.643 3.794 3.370 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.805 2.909 5.380 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.799 1.684 6.203 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.978 1.284 4.675 1.00 0.00 H new ATOM 36 N CYS A 3 -6.139 0.353 2.119 1.00 0.00 N ATOM 37 CA CYS A 3 -5.670 -0.667 1.214 1.00 0.00 C ATOM 38 C CYS A 3 -4.148 -0.773 1.247 1.00 0.00 C ATOM 39 O CYS A 3 -3.446 0.190 0.951 1.00 0.00 O ATOM 40 CB CYS A 3 -6.178 -0.359 -0.188 1.00 0.00 C ATOM 41 SG CYS A 3 -5.735 -1.615 -1.400 1.00 0.00 S ATOM 0 H CYS A 3 -6.488 1.184 1.642 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.060 -1.635 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.263 -0.259 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.777 0.603 -0.509 1.00 0.00 H new ATOM 46 N PHE A 4 -3.651 -1.971 1.563 1.00 0.00 N ATOM 47 CA PHE A 4 -2.240 -2.280 1.701 1.00 0.00 C ATOM 48 C PHE A 4 -1.647 -2.729 0.360 1.00 0.00 C ATOM 49 O PHE A 4 -0.784 -3.603 0.324 1.00 0.00 O ATOM 50 CB PHE A 4 -2.101 -3.360 2.781 1.00 0.00 C ATOM 51 CG PHE A 4 -2.868 -3.085 4.066 1.00 0.00 C ATOM 52 CD1 PHE A 4 -2.623 -1.910 4.800 1.00 0.00 C ATOM 53 CD2 PHE A 4 -3.841 -3.996 4.522 1.00 0.00 C ATOM 54 CE1 PHE A 4 -3.337 -1.646 5.981 1.00 0.00 C ATOM 55 CE2 PHE A 4 -4.549 -3.737 5.709 1.00 0.00 C ATOM 56 CZ PHE A 4 -4.301 -2.560 6.436 1.00 0.00 C ATOM 0 H PHE A 4 -4.250 -2.779 1.735 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.680 -1.394 2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.440 -4.310 2.369 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.045 -3.477 3.024 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.881 -1.206 4.453 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.044 -4.895 3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.145 -0.741 6.538 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.285 -4.444 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.851 -2.359 7.343 1.00 0.00 H new ATOM 66 N ASN A 5 -2.126 -2.133 -0.740 1.00 0.00 N ATOM 67 CA ASN A 5 -1.765 -2.498 -2.103 1.00 0.00 C ATOM 68 C ASN A 5 -1.724 -1.250 -2.991 1.00 0.00 C ATOM 69 O ASN A 5 -0.653 -0.882 -3.469 1.00 0.00 O ATOM 70 CB ASN A 5 -2.744 -3.570 -2.607 1.00 0.00 C ATOM 71 CG ASN A 5 -2.572 -3.888 -4.089 1.00 0.00 C ATOM 72 OD1 ASN A 5 -1.830 -4.796 -4.449 1.00 0.00 O ATOM 73 ND2 ASN A 5 -3.278 -3.156 -4.950 1.00 0.00 N ATOM 0 H ASN A 5 -2.794 -1.363 -0.698 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.763 -2.927 -2.136 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.604 -4.482 -2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.765 -3.233 -2.430 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.213 -3.342 -5.951 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.884 -2.410 -4.608 1.00 0.00 H new ATOM 80 N CYS A 6 -2.881 -0.609 -3.218 1.00 0.00 N ATOM 81 CA CYS A 6 -3.029 0.565 -4.056 1.00 0.00 C ATOM 82 C CYS A 6 -2.953 1.851 -3.223 1.00 0.00 C ATOM 83 O CYS A 6 -2.673 2.915 -3.769 1.00 0.00 O ATOM 84 CB CYS A 6 -4.330 0.445 -4.862 1.00 0.00 C ATOM 85 SG CYS A 6 -5.886 0.903 -4.054 1.00 0.00 S ATOM 0 H CYS A 6 -3.762 -0.913 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.202 0.624 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.226 1.060 -5.756 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.420 -0.589 -5.196 1.00 0.00 H new ATOM 90 N GLY A 7 -3.198 1.756 -1.907 1.00 0.00 N ATOM 91 CA GLY A 7 -3.051 2.869 -0.983 1.00 0.00 C ATOM 92 C GLY A 7 -4.188 3.878 -1.003 1.00 0.00 C ATOM 93 O GLY A 7 -3.953 5.055 -0.739 1.00 0.00 O ATOM 0 H GLY A 7 -3.506 0.893 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.956 2.472 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.120 3.389 -1.210 1.00 0.00 H new ATOM 97 N LYS A 8 -5.411 3.428 -1.291 1.00 0.00 N ATOM 98 CA LYS A 8 -6.603 4.242 -1.243 1.00 0.00 C ATOM 99 C LYS A 8 -7.375 3.847 0.020 1.00 0.00 C ATOM 100 O LYS A 8 -7.845 2.710 0.098 1.00 0.00 O ATOM 101 CB LYS A 8 -7.411 3.936 -2.507 1.00 0.00 C ATOM 102 CG LYS A 8 -7.294 5.005 -3.603 1.00 0.00 C ATOM 103 CD LYS A 8 -8.451 6.015 -3.659 1.00 0.00 C ATOM 104 CE LYS A 8 -8.584 6.924 -2.430 1.00 0.00 C ATOM 105 NZ LYS A 8 -9.419 6.325 -1.373 1.00 0.00 N ATOM 0 H LYS A 8 -5.592 2.464 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.387 5.310 -1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.082 2.979 -2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.461 3.824 -2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.362 5.552 -3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.222 4.505 -4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.323 6.641 -4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.384 5.467 -3.789 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.593 7.135 -2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.016 7.878 -2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.034 7.055 -0.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.005 5.569 -1.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.808 5.928 -0.631 1.00 0.00 H new ATOM 119 N PRO A 9 -7.525 4.754 1.002 1.00 0.00 N ATOM 120 CA PRO A 9 -8.334 4.513 2.186 1.00 0.00 C ATOM 121 C PRO A 9 -9.783 4.169 1.836 1.00 0.00 C ATOM 122 O PRO A 9 -10.255 4.500 0.747 1.00 0.00 O ATOM 123 CB PRO A 9 -8.259 5.796 3.017 1.00 0.00 C ATOM 124 CG PRO A 9 -6.914 6.390 2.610 1.00 0.00 C ATOM 125 CD PRO A 9 -6.817 6.018 1.131 1.00 0.00 C ATOM 0 HA PRO A 9 -7.957 3.652 2.738 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.084 6.472 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.301 5.588 4.086 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.886 7.469 2.759 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.093 5.967 3.189 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.267 6.786 0.503 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.777 5.919 0.818 1.00 0.00 H new ATOM 133 N GLY A 10 -10.482 3.512 2.768 1.00 0.00 N ATOM 134 CA GLY A 10 -11.889 3.162 2.623 1.00 0.00 C ATOM 135 C GLY A 10 -12.095 1.676 2.330 1.00 0.00 C ATOM 136 O GLY A 10 -13.215 1.187 2.459 1.00 0.00 O ATOM 0 H GLY A 10 -10.077 3.207 3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.422 3.426 3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.326 3.752 1.817 1.00 0.00 H new ATOM 140 N HIS A 11 -11.032 0.956 1.948 1.00 0.00 N ATOM 141 CA HIS A 11 -11.074 -0.484 1.746 1.00 0.00 C ATOM 142 C HIS A 11 -9.772 -1.110 2.214 1.00 0.00 C ATOM 143 O HIS A 11 -8.950 -0.477 2.873 1.00 0.00 O ATOM 144 CB HIS A 11 -11.398 -0.850 0.289 1.00 0.00 C ATOM 145 CG HIS A 11 -10.424 -0.387 -0.753 1.00 0.00 C ATOM 146 ND1 HIS A 11 -10.367 0.869 -1.311 1.00 0.00 N ATOM 147 CD2 HIS A 11 -9.531 -1.107 -1.479 1.00 0.00 C ATOM 148 CE1 HIS A 11 -9.424 0.798 -2.272 1.00 0.00 C ATOM 149 NE2 HIS A 11 -8.731 -0.353 -2.334 1.00 0.00 N ATOM 0 H HIS A 11 -10.115 1.367 1.771 1.00 0.00 H new ATOM 0 HA HIS A 11 -11.886 -0.892 2.348 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -11.480 -1.935 0.221 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -12.378 -0.440 0.045 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -10.922 1.684 -1.052 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.447 -2.181 -1.400 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.236 1.616 -2.951 1.00 0.00 H new ATOM 157 N THR A 12 -9.635 -2.383 1.863 1.00 0.00 N ATOM 158 CA THR A 12 -8.518 -3.247 2.220 1.00 0.00 C ATOM 159 C THR A 12 -8.031 -3.981 0.971 1.00 0.00 C ATOM 160 O THR A 12 -8.810 -4.221 0.051 1.00 0.00 O ATOM 161 CB THR A 12 -8.953 -4.212 3.335 1.00 0.00 C ATOM 162 OG1 THR A 12 -9.585 -3.484 4.368 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.768 -4.961 3.952 1.00 0.00 C ATOM 0 H THR A 12 -10.333 -2.863 1.295 1.00 0.00 H new ATOM 0 HA THR A 12 -7.684 -2.660 2.604 1.00 0.00 H new ATOM 0 HB THR A 12 -9.629 -4.937 2.882 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.864 -4.099 5.078 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.128 -5.630 4.734 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.264 -5.543 3.180 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.068 -4.244 4.381 1.00 0.00 H new ATOM 171 N ALA A 13 -6.742 -4.338 0.937 1.00 0.00 N ATOM 172 CA ALA A 13 -6.136 -5.068 -0.171 1.00 0.00 C ATOM 173 C ALA A 13 -6.866 -6.369 -0.492 1.00 0.00 C ATOM 174 O ALA A 13 -6.892 -6.793 -1.645 1.00 0.00 O ATOM 175 CB ALA A 13 -4.664 -5.340 0.139 1.00 0.00 C ATOM 0 H ALA A 13 -6.087 -4.123 1.689 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.218 -4.442 -1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.212 -5.885 -0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.141 -4.394 0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.588 -5.935 1.049 1.00 0.00 H new ATOM 181 N ARG A 14 -7.478 -6.973 0.529 1.00 0.00 N ATOM 182 CA ARG A 14 -8.312 -8.159 0.406 1.00 0.00 C ATOM 183 C ARG A 14 -9.413 -7.936 -0.628 1.00 0.00 C ATOM 184 O ARG A 14 -9.688 -8.793 -1.465 1.00 0.00 O ATOM 185 CB ARG A 14 -8.942 -8.425 1.777 1.00 0.00 C ATOM 186 CG ARG A 14 -9.731 -9.739 1.870 1.00 0.00 C ATOM 187 CD ARG A 14 -8.860 -10.972 1.603 1.00 0.00 C ATOM 188 NE ARG A 14 -9.597 -12.219 1.853 1.00 0.00 N ATOM 189 CZ ARG A 14 -9.788 -12.789 3.055 1.00 0.00 C ATOM 190 NH1 ARG A 14 -9.316 -12.218 4.173 1.00 0.00 N ATOM 191 NH2 ARG A 14 -10.461 -13.945 3.137 1.00 0.00 N ATOM 0 H ARG A 14 -7.402 -6.637 1.489 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.710 -9.007 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.153 -8.435 2.529 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.608 -7.598 2.024 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.176 -9.821 2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.552 -9.717 1.153 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.511 -10.955 0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.975 -10.938 2.239 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.998 -12.693 1.044 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.803 -11.338 4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.470 -12.664 5.077 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.824 -14.385 2.291 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.611 -14.385 4.045 1.00 0.00 H new ATOM 205 N MET A 15 -10.047 -6.769 -0.520 1.00 0.00 N ATOM 206 CA MET A 15 -11.183 -6.346 -1.316 1.00 0.00 C ATOM 207 C MET A 15 -10.746 -5.749 -2.655 1.00 0.00 C ATOM 208 O MET A 15 -11.488 -5.817 -3.633 1.00 0.00 O ATOM 209 CB MET A 15 -11.957 -5.299 -0.510 1.00 0.00 C ATOM 210 CG MET A 15 -12.368 -5.800 0.880 1.00 0.00 C ATOM 211 SD MET A 15 -13.449 -7.258 0.925 1.00 0.00 S ATOM 212 CE MET A 15 -14.920 -6.615 0.086 1.00 0.00 C ATOM 0 H MET A 15 -9.763 -6.064 0.160 1.00 0.00 H new ATOM 0 HA MET A 15 -11.807 -7.212 -1.537 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.343 -4.405 -0.402 1.00 0.00 H new ATOM 0 HB3 MET A 15 -12.849 -5.008 -1.064 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.463 -6.028 1.442 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.871 -4.986 1.402 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.733 -7.336 0.174 1.00 0.00 H new ATOM 0 HE2 MET A 15 -15.219 -5.673 0.546 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.695 -6.449 -0.967 1.00 0.00 H new ATOM 222 N CYS A 16 -9.556 -5.142 -2.685 1.00 0.00 N ATOM 223 CA CYS A 16 -9.030 -4.423 -3.830 1.00 0.00 C ATOM 224 C CYS A 16 -8.852 -5.312 -5.058 1.00 0.00 C ATOM 225 O CYS A 16 -8.322 -6.418 -4.969 1.00 0.00 O ATOM 226 CB CYS A 16 -7.701 -3.780 -3.448 1.00 0.00 C ATOM 227 SG CYS A 16 -7.136 -2.506 -4.593 1.00 0.00 S ATOM 0 H CYS A 16 -8.921 -5.142 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.758 -3.659 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.795 -3.343 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.940 -4.558 -3.384 1.00 0.00 H new ATOM 232 N ARG A 17 -9.278 -4.782 -6.208 1.00 0.00 N ATOM 233 CA ARG A 17 -9.116 -5.397 -7.517 1.00 0.00 C ATOM 234 C ARG A 17 -7.759 -5.026 -8.119 1.00 0.00 C ATOM 235 O ARG A 17 -7.092 -5.871 -8.714 1.00 0.00 O ATOM 236 CB ARG A 17 -10.284 -4.972 -8.421 1.00 0.00 C ATOM 237 CG ARG A 17 -10.258 -5.549 -9.847 1.00 0.00 C ATOM 238 CD ARG A 17 -10.377 -7.079 -9.904 1.00 0.00 C ATOM 239 NE ARG A 17 -9.100 -7.736 -9.597 1.00 0.00 N ATOM 240 CZ ARG A 17 -8.933 -9.043 -9.340 1.00 0.00 C ATOM 241 NH1 ARG A 17 -9.964 -9.897 -9.421 1.00 0.00 N ATOM 242 NH2 ARG A 17 -7.719 -9.493 -8.997 1.00 0.00 N ATOM 0 H ARG A 17 -9.760 -3.884 -6.249 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.134 -6.483 -7.422 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.218 -5.270 -7.944 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.293 -3.884 -8.487 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.074 -5.110 -10.421 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.329 -5.249 -10.333 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.136 -7.411 -9.196 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.712 -7.381 -10.896 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.267 -7.148 -9.577 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.890 -9.556 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.823 -10.888 -9.223 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.934 -8.845 -8.933 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.579 -10.484 -8.799 1.00 0.00 H new ATOM 256 N GLN A 18 -7.366 -3.756 -7.969 1.00 0.00 N ATOM 257 CA GLN A 18 -6.160 -3.170 -8.507 1.00 0.00 C ATOM 258 C GLN A 18 -4.921 -3.941 -8.044 1.00 0.00 C ATOM 259 O GLN A 18 -4.878 -4.401 -6.905 1.00 0.00 O ATOM 260 CB GLN A 18 -6.135 -1.718 -8.045 1.00 0.00 C ATOM 261 CG GLN A 18 -5.098 -0.837 -8.712 1.00 0.00 C ATOM 262 CD GLN A 18 -5.177 0.619 -8.260 1.00 0.00 C ATOM 263 OE1 GLN A 18 -6.137 1.029 -7.610 1.00 0.00 O ATOM 264 NE2 GLN A 18 -4.157 1.408 -8.599 1.00 0.00 N ATOM 0 H GLN A 18 -7.920 -3.083 -7.438 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.150 -3.219 -9.596 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.120 -1.284 -8.217 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.963 -1.701 -6.969 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.103 -1.226 -8.494 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.229 -0.884 -9.793 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.378 1.031 -9.139 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.156 2.389 -8.318 1.00 0.00 H new ATOM 273 N PRO A 19 -3.913 -4.085 -8.914 1.00 0.00 N ATOM 274 CA PRO A 19 -2.654 -4.738 -8.609 1.00 0.00 C ATOM 275 C PRO A 19 -1.738 -3.753 -7.880 1.00 0.00 C ATOM 276 O PRO A 19 -2.097 -2.592 -7.686 1.00 0.00 O ATOM 277 CB PRO A 19 -2.108 -5.161 -9.975 1.00 0.00 C ATOM 278 CG PRO A 19 -2.629 -4.083 -10.927 1.00 0.00 C ATOM 279 CD PRO A 19 -3.917 -3.576 -10.272 1.00 0.00 C ATOM 0 HA PRO A 19 -2.746 -5.600 -7.949 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.019 -5.202 -9.975 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.464 -6.151 -10.259 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.904 -3.279 -11.049 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.823 -4.491 -11.919 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.953 -2.487 -10.278 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.794 -3.927 -10.816 1.00 0.00 H new ATOM 287 N ARG A 20 -0.566 -4.222 -7.440 1.00 0.00 N ATOM 288 CA ARG A 20 0.350 -3.425 -6.648 1.00 0.00 C ATOM 289 C ARG A 20 0.796 -2.128 -7.299 1.00 0.00 C ATOM 290 O ARG A 20 0.755 -1.933 -8.513 1.00 0.00 O ATOM 291 CB ARG A 20 1.592 -4.240 -6.268 1.00 0.00 C ATOM 292 CG ARG A 20 1.235 -5.091 -5.059 1.00 0.00 C ATOM 293 CD ARG A 20 2.410 -5.924 -4.542 1.00 0.00 C ATOM 294 NE ARG A 20 2.941 -6.822 -5.576 1.00 0.00 N ATOM 295 CZ ARG A 20 4.056 -7.561 -5.451 1.00 0.00 C ATOM 296 NH1 ARG A 20 4.776 -7.529 -4.321 1.00 0.00 N ATOM 297 NH2 ARG A 20 4.452 -8.337 -6.468 1.00 0.00 N ATOM 0 H ARG A 20 -0.234 -5.168 -7.628 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.224 -3.149 -5.763 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.905 -4.870 -7.100 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.427 -3.579 -6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.877 -4.443 -4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.413 -5.757 -5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.202 -5.260 -4.197 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.088 -6.511 -3.682 1.00 0.00 H new ATOM 0 HE ARG A 20 2.425 -6.889 -6.453 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.479 -6.939 -3.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.621 -8.095 -4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.908 -8.364 -7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.298 -8.901 -6.380 1.00 0.00 H new ATOM 311 N GLN A 21 1.264 -1.270 -6.398 1.00 0.00 N ATOM 312 CA GLN A 21 1.872 0.016 -6.663 1.00 0.00 C ATOM 313 C GLN A 21 3.309 -0.213 -7.140 1.00 0.00 C ATOM 314 O GLN A 21 3.821 -1.332 -7.079 1.00 0.00 O ATOM 315 CB GLN A 21 1.804 0.807 -5.344 1.00 0.00 C ATOM 316 CG GLN A 21 2.319 2.252 -5.390 1.00 0.00 C ATOM 317 CD GLN A 21 1.640 3.099 -6.464 1.00 0.00 C ATOM 318 OE1 GLN A 21 0.438 2.984 -6.687 1.00 0.00 O ATOM 319 NE2 GLN A 21 2.413 3.953 -7.137 1.00 0.00 N ATOM 0 H GLN A 21 1.223 -1.474 -5.400 1.00 0.00 H new ATOM 0 HA GLN A 21 1.363 0.579 -7.445 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.767 0.824 -5.008 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.374 0.264 -4.590 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.163 2.718 -4.417 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.394 2.242 -5.570 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.408 4.019 -6.922 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.009 4.540 -7.867 1.00 0.00 H new ATOM 328 N GLU A 22 3.960 0.855 -7.606 1.00 0.00 N ATOM 329 CA GLU A 22 5.360 0.864 -7.998 1.00 0.00 C ATOM 330 C GLU A 22 6.210 0.263 -6.879 1.00 0.00 C ATOM 331 O GLU A 22 7.012 -0.640 -7.111 1.00 0.00 O ATOM 332 CB GLU A 22 5.788 2.308 -8.291 1.00 0.00 C ATOM 333 CG GLU A 22 5.047 2.924 -9.484 1.00 0.00 C ATOM 334 CD GLU A 22 5.370 2.199 -10.786 1.00 0.00 C ATOM 335 OE1 GLU A 22 6.482 2.435 -11.306 1.00 0.00 O ATOM 336 OE2 GLU A 22 4.504 1.414 -11.231 1.00 0.00 O ATOM 0 H GLU A 22 3.508 1.762 -7.722 1.00 0.00 H new ATOM 0 HA GLU A 22 5.502 0.264 -8.897 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.612 2.920 -7.406 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.860 2.331 -8.486 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.973 2.886 -9.304 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.318 3.976 -9.577 1.00 0.00 H new ATOM 343 N GLY A 23 5.981 0.750 -5.658 1.00 0.00 N ATOM 344 CA GLY A 23 6.598 0.243 -4.452 1.00 0.00 C ATOM 345 C GLY A 23 5.715 0.561 -3.249 1.00 0.00 C ATOM 346 O GLY A 23 4.725 -0.125 -2.997 1.00 0.00 O ATOM 0 H GLY A 23 5.344 1.528 -5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.745 -0.834 -4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.583 0.690 -4.320 1.00 0.00 H new ATOM 350 N CYS A 24 6.102 1.595 -2.497 1.00 0.00 N ATOM 351 CA CYS A 24 5.486 2.020 -1.256 1.00 0.00 C ATOM 352 C CYS A 24 4.458 3.100 -1.567 1.00 0.00 C ATOM 353 O CYS A 24 4.816 4.233 -1.876 1.00 0.00 O ATOM 354 CB CYS A 24 6.581 2.542 -0.321 1.00 0.00 C ATOM 355 SG CYS A 24 6.138 2.752 1.410 1.00 0.00 S ATOM 0 H CYS A 24 6.894 2.182 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 24 4.977 1.192 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.428 1.858 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.924 3.504 -0.703 1.00 0.00 H new ATOM 360 N TRP A 25 3.178 2.743 -1.474 1.00 0.00 N ATOM 361 CA TRP A 25 2.066 3.650 -1.701 1.00 0.00 C ATOM 362 C TRP A 25 1.943 4.675 -0.575 1.00 0.00 C ATOM 363 O TRP A 25 1.422 5.767 -0.793 1.00 0.00 O ATOM 364 CB TRP A 25 0.777 2.832 -1.827 1.00 0.00 C ATOM 365 CG TRP A 25 0.442 1.937 -0.687 1.00 0.00 C ATOM 366 CD1 TRP A 25 0.661 0.612 -0.656 1.00 0.00 C ATOM 367 CD2 TRP A 25 -0.148 2.274 0.592 1.00 0.00 C ATOM 368 NE1 TRP A 25 0.279 0.099 0.568 1.00 0.00 N ATOM 369 CE2 TRP A 25 -0.217 1.098 1.387 1.00 0.00 C ATOM 370 CE3 TRP A 25 -0.623 3.469 1.155 1.00 0.00 C ATOM 371 CZ2 TRP A 25 -0.708 1.124 2.700 1.00 0.00 C ATOM 372 CZ3 TRP A 25 -1.094 3.512 2.479 1.00 0.00 C ATOM 373 CH2 TRP A 25 -1.146 2.338 3.250 1.00 0.00 C ATOM 0 H TRP A 25 2.885 1.796 -1.234 1.00 0.00 H new ATOM 0 HA TRP A 25 2.244 4.204 -2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.053 3.524 -1.972 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.846 2.224 -2.729 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.075 0.033 -1.469 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.353 -0.883 0.833 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.627 4.371 0.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.749 0.216 3.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.417 4.450 2.905 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.522 2.370 4.262 1.00 0.00 H new ATOM 384 N ASN A 26 2.400 4.316 0.630 1.00 0.00 N ATOM 385 CA ASN A 26 2.249 5.143 1.815 1.00 0.00 C ATOM 386 C ASN A 26 3.252 6.290 1.774 1.00 0.00 C ATOM 387 O ASN A 26 2.867 7.453 1.861 1.00 0.00 O ATOM 388 CB ASN A 26 2.407 4.256 3.061 1.00 0.00 C ATOM 389 CG ASN A 26 2.961 5.013 4.264 1.00 0.00 C ATOM 390 OD1 ASN A 26 4.221 4.744 4.609 1.00 0.00 O flip ATOM 391 ND2 ASN A 26 2.273 5.840 4.856 1.00 0.00 N flip ATOM 0 H ASN A 26 2.887 3.437 0.803 1.00 0.00 H new ATOM 0 HA ASN A 26 1.257 5.594 1.852 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.439 3.829 3.322 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.070 3.423 2.826 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.313 6.013 4.557 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.661 6.354 5.647 1.00 0.00 H new ATOM 398 N CYS A 27 4.538 5.946 1.653 1.00 0.00 N ATOM 399 CA CYS A 27 5.630 6.904 1.712 1.00 0.00 C ATOM 400 C CYS A 27 6.031 7.410 0.320 1.00 0.00 C ATOM 401 O CYS A 27 6.660 8.461 0.220 1.00 0.00 O ATOM 402 CB CYS A 27 6.775 6.328 2.557 1.00 0.00 C ATOM 403 SG CYS A 27 8.249 5.696 1.719 1.00 0.00 S ATOM 0 H CYS A 27 4.846 4.984 1.510 1.00 0.00 H new ATOM 0 HA CYS A 27 5.301 7.809 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.098 7.106 3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.365 5.517 3.158 1.00 0.00 H new ATOM 408 N GLY A 28 5.667 6.683 -0.748 1.00 0.00 N ATOM 409 CA GLY A 28 5.884 7.125 -2.125 1.00 0.00 C ATOM 410 C GLY A 28 7.183 6.636 -2.769 1.00 0.00 C ATOM 411 O GLY A 28 7.588 7.175 -3.798 1.00 0.00 O ATOM 0 H GLY A 28 5.214 5.772 -0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.046 6.788 -2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.875 8.215 -2.146 1.00 0.00 H new ATOM 415 N SER A 29 7.830 5.617 -2.194 1.00 0.00 N ATOM 416 CA SER A 29 9.009 4.986 -2.763 1.00 0.00 C ATOM 417 C SER A 29 8.577 3.987 -3.837 1.00 0.00 C ATOM 418 O SER A 29 7.419 3.582 -3.899 1.00 0.00 O ATOM 419 CB SER A 29 9.787 4.289 -1.641 1.00 0.00 C ATOM 420 OG SER A 29 10.937 3.628 -2.121 1.00 0.00 O ATOM 0 H SER A 29 7.539 5.207 -1.307 1.00 0.00 H new ATOM 0 HA SER A 29 9.656 5.730 -3.228 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.079 5.025 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.137 3.569 -1.144 1.00 0.00 H new ATOM 0 HG SER A 29 11.634 4.287 -2.320 1.00 0.00 H new ATOM 426 N LYS A 30 9.531 3.594 -4.677 1.00 0.00 N ATOM 427 CA LYS A 30 9.408 2.585 -5.708 1.00 0.00 C ATOM 428 C LYS A 30 10.323 1.398 -5.388 1.00 0.00 C ATOM 429 O LYS A 30 10.069 0.273 -5.812 1.00 0.00 O ATOM 430 CB LYS A 30 9.845 3.215 -7.028 1.00 0.00 C ATOM 431 CG LYS A 30 9.085 4.509 -7.352 1.00 0.00 C ATOM 432 CD LYS A 30 9.553 5.136 -8.671 1.00 0.00 C ATOM 433 CE LYS A 30 11.066 5.394 -8.733 1.00 0.00 C ATOM 434 NZ LYS A 30 11.590 6.055 -7.521 1.00 0.00 N ATOM 0 H LYS A 30 10.466 4.001 -4.648 1.00 0.00 H new ATOM 0 HA LYS A 30 8.379 2.229 -5.768 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.913 3.427 -6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.693 2.498 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.017 4.297 -7.410 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.225 5.224 -6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.272 4.479 -9.494 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.027 6.079 -8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.585 4.446 -8.876 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.288 6.013 -9.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.450 6.588 -7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.873 6.707 -7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.816 5.336 -6.804 1.00 0.00 H new ATOM 448 N GLU A 31 11.400 1.680 -4.649 1.00 0.00 N ATOM 449 CA GLU A 31 12.488 0.833 -4.274 1.00 0.00 C ATOM 450 C GLU A 31 12.030 -0.283 -3.339 1.00 0.00 C ATOM 451 O GLU A 31 12.388 -1.443 -3.531 1.00 0.00 O ATOM 452 CB GLU A 31 13.485 1.772 -3.588 1.00 0.00 C ATOM 453 CG GLU A 31 13.964 2.961 -4.447 1.00 0.00 C ATOM 454 CD GLU A 31 13.092 4.210 -4.289 1.00 0.00 C ATOM 455 OE1 GLU A 31 13.181 4.837 -3.212 1.00 0.00 O ATOM 456 OE2 GLU A 31 12.310 4.499 -5.223 1.00 0.00 O ATOM 0 H GLU A 31 11.524 2.617 -4.267 1.00 0.00 H new ATOM 0 HA GLU A 31 12.929 0.323 -5.131 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.026 2.162 -2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.355 1.191 -3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.991 3.206 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.974 2.663 -5.495 1.00 0.00 H new ATOM 463 N HIS A 32 11.236 0.092 -2.332 1.00 0.00 N ATOM 464 CA HIS A 32 10.617 -0.822 -1.377 1.00 0.00 C ATOM 465 C HIS A 32 9.111 -0.600 -1.344 1.00 0.00 C ATOM 466 O HIS A 32 8.601 0.303 -2.001 1.00 0.00 O ATOM 467 CB HIS A 32 11.205 -0.616 0.022 1.00 0.00 C ATOM 468 CG HIS A 32 10.840 0.715 0.625 1.00 0.00 C ATOM 469 ND1 HIS A 32 11.522 1.887 0.402 1.00 0.00 N ATOM 470 CD2 HIS A 32 9.801 1.089 1.432 1.00 0.00 C ATOM 471 CE1 HIS A 32 10.834 2.842 1.051 1.00 0.00 C ATOM 472 NE2 HIS A 32 9.659 2.467 1.585 1.00 0.00 N ATOM 0 H HIS A 32 11.001 1.069 -2.157 1.00 0.00 H new ATOM 0 HA HIS A 32 10.821 -1.845 -1.694 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.856 -1.414 0.678 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.291 -0.699 -0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.375 2.007 -0.144 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.146 0.376 1.911 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.204 3.853 1.138 1.00 0.00 H new ATOM 480 N ARG A 33 8.421 -1.420 -0.544 1.00 0.00 N ATOM 481 CA ARG A 33 6.979 -1.439 -0.402 1.00 0.00 C ATOM 482 C ARG A 33 6.533 -1.081 1.013 1.00 0.00 C ATOM 483 O ARG A 33 7.311 -1.129 1.957 1.00 0.00 O ATOM 484 CB ARG A 33 6.469 -2.824 -0.787 1.00 0.00 C ATOM 485 CG ARG A 33 6.822 -3.143 -2.244 1.00 0.00 C ATOM 486 CD ARG A 33 5.984 -4.294 -2.812 1.00 0.00 C ATOM 487 NE ARG A 33 6.063 -4.327 -4.281 1.00 0.00 N ATOM 488 CZ ARG A 33 5.411 -3.484 -5.104 1.00 0.00 C ATOM 489 NH1 ARG A 33 4.585 -2.547 -4.620 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.586 -3.569 -6.428 1.00 0.00 N ATOM 0 H ARG A 33 8.882 -2.115 0.044 1.00 0.00 H new ATOM 0 HA ARG A 33 6.557 -0.682 -1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.906 -3.575 -0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.389 -2.871 -0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.671 -2.253 -2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.879 -3.400 -2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.336 -5.241 -2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.945 -4.180 -2.502 1.00 0.00 H new ATOM 0 HE ARG A 33 6.655 -5.040 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.442 -2.464 -3.614 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.099 -1.917 -5.258 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.214 -4.273 -6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.091 -2.930 -7.050 1.00 0.00 H new ATOM 504 N PHE A 34 5.254 -0.731 1.160 1.00 0.00 N ATOM 505 CA PHE A 34 4.667 -0.311 2.429 1.00 0.00 C ATOM 506 C PHE A 34 4.893 -1.356 3.523 1.00 0.00 C ATOM 507 O PHE A 34 5.251 -1.007 4.644 1.00 0.00 O ATOM 508 CB PHE A 34 3.186 0.033 2.228 1.00 0.00 C ATOM 509 CG PHE A 34 2.347 -0.078 3.486 1.00 0.00 C ATOM 510 CD1 PHE A 34 2.472 0.888 4.501 1.00 0.00 C ATOM 511 CD2 PHE A 34 1.593 -1.244 3.722 1.00 0.00 C ATOM 512 CE1 PHE A 34 1.780 0.731 5.714 1.00 0.00 C ATOM 513 CE2 PHE A 34 0.929 -1.417 4.948 1.00 0.00 C ATOM 514 CZ PHE A 34 1.003 -0.419 5.935 1.00 0.00 C ATOM 0 H PHE A 34 4.588 -0.732 0.387 1.00 0.00 H new ATOM 0 HA PHE A 34 5.170 0.592 2.774 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.110 1.050 1.842 1.00 0.00 H new ATOM 0 HB3 PHE A 34 2.771 -0.629 1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.101 1.752 4.348 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.525 -2.006 2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.845 1.494 6.476 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.361 -2.317 5.132 1.00 0.00 H new ATOM 0 HZ PHE A 34 0.463 -0.536 6.863 1.00 0.00 H new ATOM 524 N ALA A 35 4.718 -2.632 3.172 1.00 0.00 N ATOM 525 CA ALA A 35 4.993 -3.763 4.051 1.00 0.00 C ATOM 526 C ALA A 35 6.398 -3.701 4.664 1.00 0.00 C ATOM 527 O ALA A 35 6.577 -4.010 5.840 1.00 0.00 O ATOM 528 CB ALA A 35 4.794 -5.067 3.276 1.00 0.00 C ATOM 0 H ALA A 35 4.375 -2.909 2.252 1.00 0.00 H new ATOM 0 HA ALA A 35 4.292 -3.720 4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.999 -5.914 3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.766 -5.125 2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.475 -5.092 2.426 1.00 0.00 H new ATOM 534 N GLN A 36 7.388 -3.298 3.862 1.00 0.00 N ATOM 535 CA GLN A 36 8.777 -3.140 4.261 1.00 0.00 C ATOM 536 C GLN A 36 8.978 -1.860 5.077 1.00 0.00 C ATOM 537 O GLN A 36 9.766 -1.842 6.020 1.00 0.00 O ATOM 538 CB GLN A 36 9.655 -3.095 3.005 1.00 0.00 C ATOM 539 CG GLN A 36 9.533 -4.360 2.147 1.00 0.00 C ATOM 540 CD GLN A 36 10.327 -4.215 0.853 1.00 0.00 C ATOM 541 OE1 GLN A 36 9.747 -4.017 -0.212 1.00 0.00 O ATOM 542 NE2 GLN A 36 11.656 -4.290 0.940 1.00 0.00 N ATOM 0 H GLN A 36 7.231 -3.066 2.881 1.00 0.00 H new ATOM 0 HA GLN A 36 9.058 -3.986 4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.379 -2.227 2.406 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.696 -2.961 3.300 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.896 -5.221 2.707 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.485 -4.549 1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.099 -4.456 1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 36 12.229 -4.182 0.103 1.00 0.00 H new ATOM 551 N CYS A 37 8.289 -0.785 4.680 1.00 0.00 N ATOM 552 CA CYS A 37 8.425 0.544 5.259 1.00 0.00 C ATOM 553 C CYS A 37 8.007 0.536 6.733 1.00 0.00 C ATOM 554 O CYS A 37 7.018 -0.110 7.077 1.00 0.00 O ATOM 555 CB CYS A 37 7.547 1.520 4.465 1.00 0.00 C ATOM 556 SG CYS A 37 7.945 3.285 4.536 1.00 0.00 S ATOM 0 H CYS A 37 7.604 -0.823 3.925 1.00 0.00 H new ATOM 0 HA CYS A 37 9.468 0.857 5.207 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.573 1.215 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.520 1.397 4.807 1.00 0.00 H new ATOM 561 N PRO A 38 8.729 1.250 7.613 1.00 0.00 N ATOM 562 CA PRO A 38 8.348 1.395 9.011 1.00 0.00 C ATOM 563 C PRO A 38 7.063 2.213 9.138 1.00 0.00 C ATOM 564 O PRO A 38 6.251 1.966 10.028 1.00 0.00 O ATOM 565 CB PRO A 38 9.524 2.110 9.674 1.00 0.00 C ATOM 566 CG PRO A 38 10.164 2.908 8.541 1.00 0.00 C ATOM 567 CD PRO A 38 9.943 2.002 7.331 1.00 0.00 C ATOM 0 HA PRO A 38 8.145 0.433 9.482 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.190 2.762 10.481 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.228 1.400 10.108 1.00 0.00 H new ATOM 0 HG2 PRO A 38 9.689 3.881 8.411 1.00 0.00 H new ATOM 0 HG3 PRO A 38 11.223 3.092 8.722 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.836 2.588 6.418 1.00 0.00 H new ATOM 0 HD3 PRO A 38 10.791 1.334 7.183 1.00 0.00 H new ATOM 575 N LYS A 39 6.899 3.187 8.239 1.00 0.00 N ATOM 576 CA LYS A 39 5.721 4.027 8.132 1.00 0.00 C ATOM 577 C LYS A 39 4.659 3.334 7.278 1.00 0.00 C ATOM 578 O LYS A 39 5.053 2.570 6.370 1.00 0.00 O ATOM 579 CB LYS A 39 6.134 5.374 7.520 1.00 0.00 C ATOM 580 CG LYS A 39 7.010 6.231 8.448 1.00 0.00 C ATOM 581 CD LYS A 39 6.411 6.531 9.834 1.00 0.00 C ATOM 582 CE LYS A 39 4.986 7.104 9.812 1.00 0.00 C ATOM 583 NZ LYS A 39 4.893 8.334 9.005 1.00 0.00 N ATOM 584 OXT LYS A 39 3.466 3.606 7.529 1.00 0.00 O ATOM 0 H LYS A 39 7.612 3.414 7.546 1.00 0.00 H new ATOM 0 HA LYS A 39 5.290 4.200 9.118 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.675 5.191 6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.237 5.936 7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.966 5.725 8.586 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.219 7.177 7.949 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.408 5.612 10.419 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.063 7.236 10.351 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.302 6.356 9.412 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.665 7.316 10.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.914 8.685 9.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.526 9.058 9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.173 8.128 8.025 1.00 0.00 H new TER 598 LYS A 39 HETATM 599 ZN ZN A 54H -6.906 -0.855 -3.117 1.00 0.00 ZN HETATM 600 ZN ZN A 55H 8.059 3.546 2.299 1.00 0.00 ZN