USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -121:sc= 0.296 USER MOD Single : A 5 ASN : amide:sc= 0.665 K(o=0.66,f=-0.12) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.67) USER MOD Single : A 21 GLN : amide:sc= 0.235 K(o=0.24,f=-2.8!) USER MOD Single : A 26 ASN : amide:sc= -5.74! C(o=-5.7!,f=-10!) USER MOD Single : A 29 SER OG : rot 82:sc= 0.353 USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 1.04 (180deg=1.01) USER MOD Single : A 36 GLN : amide:sc= 0.65 K(o=0.65,f=-4.7!) USER MOD Single : A 39 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.023) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.376 2.219 6.678 1.00 0.00 N ATOM 2 CA LEU A 1 -8.911 1.492 5.514 1.00 0.00 C ATOM 3 C LEU A 1 -8.250 1.987 4.227 1.00 0.00 C ATOM 4 O LEU A 1 -8.647 3.022 3.691 1.00 0.00 O ATOM 5 CB LEU A 1 -10.442 1.627 5.459 1.00 0.00 C ATOM 6 CG LEU A 1 -11.094 0.936 4.248 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.783 -0.563 4.210 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.611 1.141 4.303 1.00 0.00 C ATOM 0 H1 LEU A 1 -8.834 1.872 7.545 1.00 0.00 H new ATOM 0 H2 LEU A 1 -7.350 2.063 6.743 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.566 3.236 6.569 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.677 0.432 5.616 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.865 1.209 6.373 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.702 2.685 5.442 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.682 1.385 3.344 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.262 -1.012 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.705 -0.709 4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -11.161 -1.036 5.117 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.075 0.653 3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -13.003 0.709 5.224 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.835 2.207 4.278 1.00 0.00 H new ATOM 22 N THR A 2 -7.235 1.260 3.743 1.00 0.00 N ATOM 23 CA THR A 2 -6.523 1.626 2.530 1.00 0.00 C ATOM 24 C THR A 2 -5.922 0.404 1.842 1.00 0.00 C ATOM 25 O THR A 2 -5.473 -0.540 2.490 1.00 0.00 O ATOM 26 CB THR A 2 -5.476 2.718 2.815 1.00 0.00 C ATOM 27 OG1 THR A 2 -4.829 3.101 1.617 1.00 0.00 O ATOM 28 CG2 THR A 2 -4.417 2.268 3.826 1.00 0.00 C ATOM 0 H THR A 2 -6.892 0.407 4.185 1.00 0.00 H new ATOM 0 HA THR A 2 -7.243 2.049 1.829 1.00 0.00 H new ATOM 0 HB THR A 2 -6.016 3.562 3.244 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.866 2.941 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.704 3.076 3.990 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.900 2.013 4.769 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.892 1.394 3.439 1.00 0.00 H new ATOM 36 N CYS A 3 -5.961 0.434 0.508 1.00 0.00 N ATOM 37 CA CYS A 3 -5.540 -0.647 -0.351 1.00 0.00 C ATOM 38 C CYS A 3 -4.024 -0.812 -0.328 1.00 0.00 C ATOM 39 O CYS A 3 -3.285 0.137 -0.579 1.00 0.00 O ATOM 40 CB CYS A 3 -6.038 -0.377 -1.768 1.00 0.00 C ATOM 41 SG CYS A 3 -5.786 -1.743 -2.916 1.00 0.00 S ATOM 0 H CYS A 3 -6.300 1.245 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.969 -1.581 0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.102 -0.143 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.532 0.507 -2.156 1.00 0.00 H new ATOM 46 N PHE A 4 -3.578 -2.041 -0.064 1.00 0.00 N ATOM 47 CA PHE A 4 -2.182 -2.430 0.011 1.00 0.00 C ATOM 48 C PHE A 4 -1.701 -2.988 -1.334 1.00 0.00 C ATOM 49 O PHE A 4 -0.884 -3.906 -1.361 1.00 0.00 O ATOM 50 CB PHE A 4 -2.063 -3.482 1.122 1.00 0.00 C ATOM 51 CG PHE A 4 -2.734 -3.106 2.432 1.00 0.00 C ATOM 52 CD1 PHE A 4 -2.348 -1.935 3.107 1.00 0.00 C ATOM 53 CD2 PHE A 4 -3.763 -3.907 2.964 1.00 0.00 C ATOM 54 CE1 PHE A 4 -2.977 -1.566 4.308 1.00 0.00 C ATOM 55 CE2 PHE A 4 -4.385 -3.545 4.172 1.00 0.00 C ATOM 56 CZ PHE A 4 -3.997 -2.372 4.841 1.00 0.00 C ATOM 0 H PHE A 4 -4.212 -2.821 0.110 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.553 -1.569 0.237 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.494 -4.417 0.765 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.006 -3.670 1.313 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.563 -1.315 2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.075 -4.800 2.443 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.677 -0.664 4.821 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.162 -4.170 4.586 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.482 -2.090 5.764 1.00 0.00 H new ATOM 66 N ASN A 5 -2.225 -2.455 -2.447 1.00 0.00 N ATOM 67 CA ASN A 5 -1.955 -2.942 -3.793 1.00 0.00 C ATOM 68 C ASN A 5 -1.918 -1.754 -4.757 1.00 0.00 C ATOM 69 O ASN A 5 -0.840 -1.368 -5.203 1.00 0.00 O ATOM 70 CB ASN A 5 -3.000 -4.012 -4.152 1.00 0.00 C ATOM 71 CG ASN A 5 -3.019 -4.385 -5.633 1.00 0.00 C ATOM 72 OD1 ASN A 5 -2.218 -5.197 -6.084 1.00 0.00 O ATOM 73 ND2 ASN A 5 -3.959 -3.805 -6.382 1.00 0.00 N ATOM 0 H ASN A 5 -2.860 -1.657 -2.428 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.980 -3.423 -3.863 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.805 -4.909 -3.564 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.988 -3.652 -3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.033 -4.032 -7.374 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.604 -3.135 -5.963 1.00 0.00 H new ATOM 80 N CYS A 6 -3.082 -1.164 -5.064 1.00 0.00 N ATOM 81 CA CYS A 6 -3.206 -0.027 -5.956 1.00 0.00 C ATOM 82 C CYS A 6 -2.953 1.288 -5.206 1.00 0.00 C ATOM 83 O CYS A 6 -2.673 2.307 -5.834 1.00 0.00 O ATOM 84 CB CYS A 6 -4.566 -0.081 -6.667 1.00 0.00 C ATOM 85 SG CYS A 6 -6.027 0.544 -5.796 1.00 0.00 S ATOM 0 H CYS A 6 -3.976 -1.478 -4.686 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.439 -0.073 -6.729 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.474 0.475 -7.600 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.759 -1.120 -6.933 1.00 0.00 H new ATOM 90 N GLY A 7 -3.051 1.263 -3.867 1.00 0.00 N ATOM 91 CA GLY A 7 -2.729 2.387 -3.004 1.00 0.00 C ATOM 92 C GLY A 7 -3.871 3.362 -2.741 1.00 0.00 C ATOM 93 O GLY A 7 -3.628 4.423 -2.171 1.00 0.00 O ATOM 0 H GLY A 7 -3.364 0.439 -3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.378 1.999 -2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.900 2.938 -3.448 1.00 0.00 H new ATOM 97 N LYS A 8 -5.103 3.035 -3.145 1.00 0.00 N ATOM 98 CA LYS A 8 -6.245 3.901 -3.053 1.00 0.00 C ATOM 99 C LYS A 8 -6.985 3.670 -1.730 1.00 0.00 C ATOM 100 O LYS A 8 -7.397 2.539 -1.462 1.00 0.00 O ATOM 101 CB LYS A 8 -7.131 3.500 -4.226 1.00 0.00 C ATOM 102 CG LYS A 8 -6.643 3.996 -5.596 1.00 0.00 C ATOM 103 CD LYS A 8 -6.788 5.515 -5.761 1.00 0.00 C ATOM 104 CE LYS A 8 -6.452 5.928 -7.198 1.00 0.00 C ATOM 105 NZ LYS A 8 -6.559 7.387 -7.381 1.00 0.00 N ATOM 0 H LYS A 8 -5.322 2.127 -3.556 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.966 4.954 -3.083 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.205 2.413 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.136 3.884 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.597 3.718 -5.727 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.207 3.494 -6.382 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.806 5.819 -5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.126 6.028 -5.064 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.441 5.603 -7.444 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.126 5.423 -7.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.325 7.632 -8.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.530 7.693 -7.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.897 7.867 -6.738 1.00 0.00 H new ATOM 119 N PRO A 9 -7.175 4.712 -0.902 1.00 0.00 N ATOM 120 CA PRO A 9 -7.962 4.630 0.319 1.00 0.00 C ATOM 121 C PRO A 9 -9.425 4.259 0.052 1.00 0.00 C ATOM 122 O PRO A 9 -9.908 4.386 -1.073 1.00 0.00 O ATOM 123 CB PRO A 9 -7.880 6.015 0.968 1.00 0.00 C ATOM 124 CG PRO A 9 -6.577 6.588 0.422 1.00 0.00 C ATOM 125 CD PRO A 9 -6.522 6.009 -0.990 1.00 0.00 C ATOM 0 HA PRO A 9 -7.568 3.844 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.735 6.635 0.699 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.864 5.948 2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.586 7.678 0.413 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.718 6.282 1.019 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.033 6.658 -1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.492 5.908 -1.333 1.00 0.00 H new ATOM 133 N GLY A 10 -10.129 3.818 1.100 1.00 0.00 N ATOM 134 CA GLY A 10 -11.557 3.531 1.049 1.00 0.00 C ATOM 135 C GLY A 10 -11.873 2.065 0.757 1.00 0.00 C ATOM 136 O GLY A 10 -13.041 1.683 0.776 1.00 0.00 O ATOM 0 H GLY A 10 -9.713 3.650 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.010 3.810 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.018 4.154 0.282 1.00 0.00 H new ATOM 140 N HIS A 11 -10.851 1.240 0.504 1.00 0.00 N ATOM 141 CA HIS A 11 -11.003 -0.193 0.319 1.00 0.00 C ATOM 142 C HIS A 11 -9.693 -0.886 0.670 1.00 0.00 C ATOM 143 O HIS A 11 -8.734 -0.237 1.079 1.00 0.00 O ATOM 144 CB HIS A 11 -11.497 -0.518 -1.098 1.00 0.00 C ATOM 145 CG HIS A 11 -10.512 -0.246 -2.205 1.00 0.00 C ATOM 146 ND1 HIS A 11 -10.480 0.903 -2.960 1.00 0.00 N ATOM 147 CD2 HIS A 11 -9.550 -1.034 -2.770 1.00 0.00 C ATOM 148 CE1 HIS A 11 -9.522 0.714 -3.887 1.00 0.00 C ATOM 149 NE2 HIS A 11 -8.809 -0.421 -3.781 1.00 0.00 N ATOM 0 H HIS A 11 -9.886 1.561 0.422 1.00 0.00 H new ATOM 0 HA HIS A 11 -11.770 -0.574 0.993 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -11.777 -1.571 -1.134 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -12.402 0.059 -1.290 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -11.064 1.731 -2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.376 -2.053 -2.458 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.337 1.433 -4.671 1.00 0.00 H new ATOM 157 N THR A 12 -9.681 -2.212 0.526 1.00 0.00 N ATOM 158 CA THR A 12 -8.565 -3.080 0.884 1.00 0.00 C ATOM 159 C THR A 12 -8.135 -3.882 -0.341 1.00 0.00 C ATOM 160 O THR A 12 -8.950 -4.160 -1.216 1.00 0.00 O ATOM 161 CB THR A 12 -8.990 -4.011 2.034 1.00 0.00 C ATOM 162 OG1 THR A 12 -9.662 -3.271 3.030 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.794 -4.704 2.694 1.00 0.00 C ATOM 0 H THR A 12 -10.475 -2.725 0.144 1.00 0.00 H new ATOM 0 HA THR A 12 -7.717 -2.483 1.220 1.00 0.00 H new ATOM 0 HB THR A 12 -9.640 -4.769 1.598 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.931 -3.870 3.757 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.146 -5.349 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.266 -5.304 1.952 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.117 -3.953 3.101 1.00 0.00 H new ATOM 171 N ALA A 13 -6.859 -4.274 -0.400 1.00 0.00 N ATOM 172 CA ALA A 13 -6.324 -5.087 -1.486 1.00 0.00 C ATOM 173 C ALA A 13 -7.082 -6.397 -1.680 1.00 0.00 C ATOM 174 O ALA A 13 -7.167 -6.901 -2.798 1.00 0.00 O ATOM 175 CB ALA A 13 -4.842 -5.363 -1.240 1.00 0.00 C ATOM 0 H ALA A 13 -6.168 -4.033 0.310 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.450 -4.517 -2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.445 -5.971 -2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.299 -4.419 -1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.723 -5.896 -0.297 1.00 0.00 H new ATOM 181 N ARG A 14 -7.649 -6.923 -0.593 1.00 0.00 N ATOM 182 CA ARG A 14 -8.495 -8.105 -0.607 1.00 0.00 C ATOM 183 C ARG A 14 -9.678 -7.918 -1.549 1.00 0.00 C ATOM 184 O ARG A 14 -10.022 -8.806 -2.326 1.00 0.00 O ATOM 185 CB ARG A 14 -8.999 -8.330 0.821 1.00 0.00 C ATOM 186 CG ARG A 14 -9.750 -9.655 1.027 1.00 0.00 C ATOM 187 CD ARG A 14 -8.947 -10.900 0.623 1.00 0.00 C ATOM 188 NE ARG A 14 -7.602 -10.921 1.218 1.00 0.00 N ATOM 189 CZ ARG A 14 -7.312 -11.248 2.489 1.00 0.00 C ATOM 190 NH1 ARG A 14 -8.279 -11.592 3.351 1.00 0.00 N ATOM 191 NH2 ARG A 14 -6.037 -11.227 2.900 1.00 0.00 N ATOM 0 H ARG A 14 -7.527 -6.526 0.339 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.925 -8.964 -0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.149 -8.298 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.658 -7.506 1.095 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.031 -9.742 2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.675 -9.629 0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.490 -11.794 0.930 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.861 -10.936 -0.463 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.821 -10.665 0.613 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.252 -11.608 3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.042 -11.837 4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.296 -10.964 2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.807 -11.474 3.863 1.00 0.00 H new ATOM 205 N MET A 15 -10.294 -6.742 -1.441 1.00 0.00 N ATOM 206 CA MET A 15 -11.447 -6.334 -2.221 1.00 0.00 C ATOM 207 C MET A 15 -11.040 -5.920 -3.635 1.00 0.00 C ATOM 208 O MET A 15 -11.765 -6.174 -4.595 1.00 0.00 O ATOM 209 CB MET A 15 -12.124 -5.158 -1.512 1.00 0.00 C ATOM 210 CG MET A 15 -12.763 -5.584 -0.186 1.00 0.00 C ATOM 211 SD MET A 15 -13.849 -4.338 0.565 1.00 0.00 S ATOM 212 CE MET A 15 -14.314 -5.219 2.078 1.00 0.00 C ATOM 0 H MET A 15 -9.988 -6.026 -0.782 1.00 0.00 H new ATOM 0 HA MET A 15 -12.134 -7.176 -2.305 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.390 -4.374 -1.326 1.00 0.00 H new ATOM 0 HB3 MET A 15 -12.887 -4.732 -2.163 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.338 -6.495 -0.351 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.971 -5.830 0.521 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.986 -4.597 2.669 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.817 -6.150 1.817 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.419 -5.440 2.660 1.00 0.00 H new ATOM 222 N CYS A 16 -9.889 -5.253 -3.738 1.00 0.00 N ATOM 223 CA CYS A 16 -9.368 -4.669 -4.960 1.00 0.00 C ATOM 224 C CYS A 16 -9.203 -5.687 -6.086 1.00 0.00 C ATOM 225 O CYS A 16 -8.785 -6.822 -5.863 1.00 0.00 O ATOM 226 CB CYS A 16 -8.034 -3.987 -4.670 1.00 0.00 C ATOM 227 SG CYS A 16 -7.472 -2.831 -5.940 1.00 0.00 S ATOM 0 H CYS A 16 -9.276 -5.103 -2.937 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.099 -3.939 -5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.115 -3.452 -3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.272 -4.755 -4.537 1.00 0.00 H new ATOM 232 N ARG A 17 -9.517 -5.227 -7.299 1.00 0.00 N ATOM 233 CA ARG A 17 -9.356 -5.945 -8.557 1.00 0.00 C ATOM 234 C ARG A 17 -8.227 -5.334 -9.394 1.00 0.00 C ATOM 235 O ARG A 17 -7.574 -6.039 -10.160 1.00 0.00 O ATOM 236 CB ARG A 17 -10.696 -5.919 -9.303 1.00 0.00 C ATOM 237 CG ARG A 17 -10.677 -6.812 -10.551 1.00 0.00 C ATOM 238 CD ARG A 17 -12.068 -6.911 -11.187 1.00 0.00 C ATOM 239 NE ARG A 17 -13.017 -7.605 -10.305 1.00 0.00 N ATOM 240 CZ ARG A 17 -14.320 -7.793 -10.573 1.00 0.00 C ATOM 241 NH1 ARG A 17 -14.854 -7.346 -11.719 1.00 0.00 N ATOM 242 NH2 ARG A 17 -15.092 -8.435 -9.687 1.00 0.00 N ATOM 0 H ARG A 17 -9.910 -4.295 -7.433 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.074 -6.980 -8.364 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.490 -6.249 -8.633 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.929 -4.895 -9.594 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.971 -6.410 -11.277 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.326 -7.808 -10.282 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.440 -5.911 -11.408 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.998 -7.442 -12.137 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.659 -7.972 -9.423 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.270 -6.858 -12.398 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.845 -7.494 -11.912 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.690 -8.778 -8.815 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -16.082 -8.581 -9.885 1.00 0.00 H new ATOM 256 N GLN A 18 -8.010 -4.022 -9.249 1.00 0.00 N ATOM 257 CA GLN A 18 -7.043 -3.226 -9.974 1.00 0.00 C ATOM 258 C GLN A 18 -5.622 -3.778 -9.805 1.00 0.00 C ATOM 259 O GLN A 18 -5.315 -4.400 -8.789 1.00 0.00 O ATOM 260 CB GLN A 18 -7.125 -1.820 -9.398 1.00 0.00 C ATOM 261 CG GLN A 18 -6.878 -0.594 -10.263 1.00 0.00 C ATOM 262 CD GLN A 18 -7.670 -0.565 -11.573 1.00 0.00 C ATOM 263 OE1 GLN A 18 -7.103 -0.345 -12.640 1.00 0.00 O ATOM 264 NE2 GLN A 18 -8.986 -0.772 -11.500 1.00 0.00 N ATOM 0 H GLN A 18 -8.542 -3.465 -8.580 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.263 -3.241 -11.041 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.121 -1.710 -8.969 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.415 -1.774 -8.572 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -7.125 0.297 -9.685 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.815 -0.539 -10.496 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.425 -0.952 -10.597 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.553 -0.750 -12.347 1.00 0.00 H new ATOM 273 N PRO A 19 -4.748 -3.525 -10.784 1.00 0.00 N ATOM 274 CA PRO A 19 -3.335 -3.862 -10.757 1.00 0.00 C ATOM 275 C PRO A 19 -2.632 -3.202 -9.567 1.00 0.00 C ATOM 276 O PRO A 19 -3.136 -2.234 -8.995 1.00 0.00 O ATOM 277 CB PRO A 19 -2.767 -3.327 -12.078 1.00 0.00 C ATOM 278 CG PRO A 19 -3.982 -3.269 -13.005 1.00 0.00 C ATOM 279 CD PRO A 19 -5.117 -2.930 -12.042 1.00 0.00 C ATOM 0 HA PRO A 19 -3.183 -4.936 -10.648 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.316 -2.343 -11.949 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.993 -3.984 -12.475 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.866 -2.510 -13.779 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.151 -4.219 -13.513 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.239 -1.851 -11.945 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.067 -3.327 -12.400 1.00 0.00 H new ATOM 287 N ARG A 20 -1.454 -3.717 -9.208 1.00 0.00 N ATOM 288 CA ARG A 20 -0.619 -3.157 -8.165 1.00 0.00 C ATOM 289 C ARG A 20 0.046 -1.852 -8.605 1.00 0.00 C ATOM 290 O ARG A 20 -0.071 -1.434 -9.756 1.00 0.00 O ATOM 291 CB ARG A 20 0.413 -4.208 -7.744 1.00 0.00 C ATOM 292 CG ARG A 20 1.570 -4.411 -8.734 1.00 0.00 C ATOM 293 CD ARG A 20 1.208 -4.872 -10.151 1.00 0.00 C ATOM 294 NE ARG A 20 0.426 -6.116 -10.134 1.00 0.00 N ATOM 295 CZ ARG A 20 -0.178 -6.660 -11.203 1.00 0.00 C ATOM 296 NH1 ARG A 20 -0.058 -6.099 -12.415 1.00 0.00 N ATOM 297 NH2 ARG A 20 -0.910 -7.772 -11.055 1.00 0.00 N ATOM 0 H ARG A 20 -1.055 -4.547 -9.646 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.241 -2.900 -7.308 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.827 -3.922 -6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.097 -5.161 -7.603 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.115 -3.470 -8.814 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.256 -5.142 -8.306 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.638 -4.091 -10.654 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.120 -5.023 -10.729 1.00 0.00 H new ATOM 0 HE ARG A 20 0.335 -6.603 -9.243 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.496 -5.251 -12.532 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.521 -6.521 -13.220 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.006 -8.201 -10.134 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.371 -8.190 -11.863 1.00 0.00 H new ATOM 311 N GLN A 21 0.770 -1.237 -7.667 1.00 0.00 N ATOM 312 CA GLN A 21 1.575 -0.045 -7.873 1.00 0.00 C ATOM 313 C GLN A 21 3.032 -0.474 -8.057 1.00 0.00 C ATOM 314 O GLN A 21 3.435 -1.532 -7.574 1.00 0.00 O ATOM 315 CB GLN A 21 1.382 0.890 -6.668 1.00 0.00 C ATOM 316 CG GLN A 21 2.165 2.207 -6.762 1.00 0.00 C ATOM 317 CD GLN A 21 1.902 2.959 -8.063 1.00 0.00 C ATOM 318 OE1 GLN A 21 2.795 3.088 -8.897 1.00 0.00 O ATOM 319 NE2 GLN A 21 0.675 3.449 -8.243 1.00 0.00 N ATOM 0 H GLN A 21 0.809 -1.575 -6.705 1.00 0.00 H new ATOM 0 HA GLN A 21 1.272 0.501 -8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.321 1.118 -6.565 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.684 0.364 -5.762 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.898 2.844 -5.919 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.231 1.997 -6.678 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.037 3.319 -7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.448 3.954 -9.100 1.00 0.00 H new ATOM 328 N GLU A 22 3.812 0.347 -8.769 1.00 0.00 N ATOM 329 CA GLU A 22 5.211 0.109 -9.086 1.00 0.00 C ATOM 330 C GLU A 22 6.028 -0.248 -7.845 1.00 0.00 C ATOM 331 O GLU A 22 6.826 -1.184 -7.878 1.00 0.00 O ATOM 332 CB GLU A 22 5.802 1.350 -9.762 1.00 0.00 C ATOM 333 CG GLU A 22 5.204 1.621 -11.147 1.00 0.00 C ATOM 334 CD GLU A 22 5.945 2.766 -11.833 1.00 0.00 C ATOM 335 OE1 GLU A 22 7.008 2.485 -12.430 1.00 0.00 O ATOM 336 OE2 GLU A 22 5.469 3.916 -11.720 1.00 0.00 O ATOM 0 H GLU A 22 3.466 1.227 -9.151 1.00 0.00 H new ATOM 0 HA GLU A 22 5.259 -0.743 -9.764 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.635 2.218 -9.124 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.881 1.226 -9.856 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.266 0.721 -11.759 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.147 1.869 -11.051 1.00 0.00 H new ATOM 343 N GLY A 23 5.826 0.506 -6.762 1.00 0.00 N ATOM 344 CA GLY A 23 6.536 0.309 -5.513 1.00 0.00 C ATOM 345 C GLY A 23 5.735 0.823 -4.319 1.00 0.00 C ATOM 346 O GLY A 23 4.597 0.411 -4.099 1.00 0.00 O ATOM 0 H GLY A 23 5.157 1.276 -6.735 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.748 -0.752 -5.379 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.496 0.823 -5.555 1.00 0.00 H new ATOM 350 N CYS A 24 6.363 1.701 -3.530 1.00 0.00 N ATOM 351 CA CYS A 24 5.855 2.247 -2.287 1.00 0.00 C ATOM 352 C CYS A 24 4.809 3.302 -2.625 1.00 0.00 C ATOM 353 O CYS A 24 5.126 4.462 -2.863 1.00 0.00 O ATOM 354 CB CYS A 24 7.033 2.802 -1.471 1.00 0.00 C ATOM 355 SG CYS A 24 6.925 2.680 0.316 1.00 0.00 S ATOM 0 H CYS A 24 7.288 2.063 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 24 5.372 1.488 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.938 2.285 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.158 3.853 -1.731 1.00 0.00 H new ATOM 360 N TRP A 25 3.552 2.869 -2.674 1.00 0.00 N ATOM 361 CA TRP A 25 2.407 3.699 -3.031 1.00 0.00 C ATOM 362 C TRP A 25 2.128 4.779 -1.979 1.00 0.00 C ATOM 363 O TRP A 25 1.618 5.854 -2.283 1.00 0.00 O ATOM 364 CB TRP A 25 1.192 2.776 -3.179 1.00 0.00 C ATOM 365 CG TRP A 25 0.801 1.986 -1.981 1.00 0.00 C ATOM 366 CD1 TRP A 25 1.172 0.718 -1.743 1.00 0.00 C ATOM 367 CD2 TRP A 25 -0.023 2.377 -0.856 1.00 0.00 C ATOM 368 NE1 TRP A 25 0.669 0.296 -0.528 1.00 0.00 N ATOM 369 CE2 TRP A 25 -0.065 1.300 0.074 1.00 0.00 C ATOM 370 CE3 TRP A 25 -0.734 3.546 -0.535 1.00 0.00 C ATOM 371 CZ2 TRP A 25 -0.742 1.404 1.296 1.00 0.00 C ATOM 372 CZ3 TRP A 25 -1.441 3.653 0.677 1.00 0.00 C ATOM 373 CH2 TRP A 25 -1.422 2.593 1.602 1.00 0.00 C ATOM 0 H TRP A 25 3.296 1.905 -2.461 1.00 0.00 H new ATOM 0 HA TRP A 25 2.619 4.221 -3.964 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.338 3.384 -3.479 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.391 2.081 -3.995 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.776 0.116 -2.405 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.819 -0.631 -0.129 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.738 4.374 -1.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.741 0.580 1.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.999 4.551 0.898 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.931 2.694 2.549 1.00 0.00 H new ATOM 384 N ASN A 26 2.465 4.447 -0.736 1.00 0.00 N ATOM 385 CA ASN A 26 2.272 5.121 0.512 1.00 0.00 C ATOM 386 C ASN A 26 3.323 6.224 0.713 1.00 0.00 C ATOM 387 O ASN A 26 2.953 7.362 0.993 1.00 0.00 O ATOM 388 CB ASN A 26 2.364 3.967 1.526 1.00 0.00 C ATOM 389 CG ASN A 26 3.752 3.376 1.614 1.00 0.00 C ATOM 390 OD1 ASN A 26 4.251 2.956 0.583 1.00 0.00 O ATOM 391 ND2 ASN A 26 4.379 3.360 2.790 1.00 0.00 N ATOM 0 H ASN A 26 2.951 3.564 -0.578 1.00 0.00 H new ATOM 0 HA ASN A 26 1.329 5.661 0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.065 4.329 2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.658 3.185 1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.324 2.983 2.859 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.914 3.725 3.621 1.00 0.00 H new ATOM 398 N CYS A 27 4.619 5.900 0.560 1.00 0.00 N ATOM 399 CA CYS A 27 5.727 6.835 0.751 1.00 0.00 C ATOM 400 C CYS A 27 6.147 7.489 -0.570 1.00 0.00 C ATOM 401 O CYS A 27 6.757 8.557 -0.549 1.00 0.00 O ATOM 402 CB CYS A 27 6.882 6.156 1.514 1.00 0.00 C ATOM 403 SG CYS A 27 8.469 5.837 0.677 1.00 0.00 S ATOM 0 H CYS A 27 4.924 4.963 0.296 1.00 0.00 H new ATOM 0 HA CYS A 27 5.392 7.660 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.096 6.769 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.510 5.198 1.878 1.00 0.00 H new ATOM 408 N GLY A 28 5.819 6.866 -1.710 1.00 0.00 N ATOM 409 CA GLY A 28 6.056 7.433 -3.035 1.00 0.00 C ATOM 410 C GLY A 28 7.371 6.994 -3.687 1.00 0.00 C ATOM 411 O GLY A 28 7.699 7.476 -4.769 1.00 0.00 O ATOM 0 H GLY A 28 5.378 5.947 -1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.230 7.154 -3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.048 8.520 -2.958 1.00 0.00 H new ATOM 415 N SER A 29 8.119 6.082 -3.055 1.00 0.00 N ATOM 416 CA SER A 29 9.328 5.496 -3.606 1.00 0.00 C ATOM 417 C SER A 29 8.918 4.397 -4.581 1.00 0.00 C ATOM 418 O SER A 29 7.868 3.782 -4.419 1.00 0.00 O ATOM 419 CB SER A 29 10.169 4.924 -2.462 1.00 0.00 C ATOM 420 OG SER A 29 11.295 4.224 -2.942 1.00 0.00 O ATOM 0 H SER A 29 7.888 5.729 -2.126 1.00 0.00 H new ATOM 0 HA SER A 29 9.924 6.242 -4.132 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.495 5.734 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.555 4.256 -1.858 1.00 0.00 H new ATOM 0 HG SER A 29 12.009 4.860 -3.157 1.00 0.00 H new ATOM 426 N LYS A 30 9.749 4.151 -5.591 1.00 0.00 N ATOM 427 CA LYS A 30 9.574 3.097 -6.571 1.00 0.00 C ATOM 428 C LYS A 30 10.596 1.973 -6.371 1.00 0.00 C ATOM 429 O LYS A 30 10.395 0.860 -6.853 1.00 0.00 O ATOM 430 CB LYS A 30 9.702 3.722 -7.958 1.00 0.00 C ATOM 431 CG LYS A 30 8.552 4.709 -8.218 1.00 0.00 C ATOM 432 CD LYS A 30 8.003 4.603 -9.643 1.00 0.00 C ATOM 433 CE LYS A 30 9.024 4.995 -10.714 1.00 0.00 C ATOM 434 NZ LYS A 30 8.435 4.886 -12.061 1.00 0.00 N ATOM 0 H LYS A 30 10.591 4.704 -5.750 1.00 0.00 H new ATOM 0 HA LYS A 30 8.590 2.642 -6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.658 4.239 -8.042 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.695 2.940 -8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.748 4.521 -7.507 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.903 5.726 -8.041 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.672 3.580 -9.823 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.125 5.243 -9.736 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.365 6.016 -10.542 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.900 4.350 -10.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.133 5.189 -12.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.163 3.899 -12.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.593 5.494 -12.122 1.00 0.00 H new ATOM 448 N GLU A 31 11.687 2.269 -5.659 1.00 0.00 N ATOM 449 CA GLU A 31 12.809 1.432 -5.372 1.00 0.00 C ATOM 450 C GLU A 31 12.377 0.233 -4.530 1.00 0.00 C ATOM 451 O GLU A 31 12.789 -0.895 -4.791 1.00 0.00 O ATOM 452 CB GLU A 31 13.781 2.332 -4.606 1.00 0.00 C ATOM 453 CG GLU A 31 14.262 3.575 -5.378 1.00 0.00 C ATOM 454 CD GLU A 31 13.361 4.790 -5.158 1.00 0.00 C ATOM 455 OE1 GLU A 31 13.531 5.446 -4.107 1.00 0.00 O ATOM 456 OE2 GLU A 31 12.470 5.010 -6.007 1.00 0.00 O ATOM 0 H GLU A 31 11.797 3.192 -5.239 1.00 0.00 H new ATOM 0 HA GLU A 31 13.267 1.021 -6.272 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.300 2.659 -3.684 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.651 1.741 -4.320 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.278 3.820 -5.068 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.301 3.344 -6.443 1.00 0.00 H new ATOM 463 N HIS A 32 11.537 0.506 -3.527 1.00 0.00 N ATOM 464 CA HIS A 32 10.915 -0.493 -2.666 1.00 0.00 C ATOM 465 C HIS A 32 9.405 -0.312 -2.641 1.00 0.00 C ATOM 466 O HIS A 32 8.851 0.497 -3.378 1.00 0.00 O ATOM 467 CB HIS A 32 11.480 -0.413 -1.246 1.00 0.00 C ATOM 468 CG HIS A 32 11.250 0.913 -0.571 1.00 0.00 C ATOM 469 ND1 HIS A 32 12.014 2.048 -0.735 1.00 0.00 N ATOM 470 CD2 HIS A 32 10.247 1.315 0.259 1.00 0.00 C ATOM 471 CE1 HIS A 32 11.391 3.023 -0.041 1.00 0.00 C ATOM 472 NE2 HIS A 32 10.209 2.682 0.500 1.00 0.00 N ATOM 0 H HIS A 32 11.265 1.460 -3.288 1.00 0.00 H new ATOM 0 HA HIS A 32 11.142 -1.478 -3.073 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.029 -1.200 -0.641 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.551 -0.611 -1.280 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.877 2.134 -1.273 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.539 0.626 0.694 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.814 4.010 0.072 1.00 0.00 H new ATOM 480 N ARG A 33 8.777 -1.093 -1.760 1.00 0.00 N ATOM 481 CA ARG A 33 7.341 -1.223 -1.577 1.00 0.00 C ATOM 482 C ARG A 33 6.905 -0.900 -0.147 1.00 0.00 C ATOM 483 O ARG A 33 7.713 -0.894 0.774 1.00 0.00 O ATOM 484 CB ARG A 33 6.962 -2.666 -1.881 1.00 0.00 C ATOM 485 CG ARG A 33 7.221 -3.047 -3.344 1.00 0.00 C ATOM 486 CD ARG A 33 7.058 -4.552 -3.558 1.00 0.00 C ATOM 487 NE ARG A 33 8.159 -5.279 -2.917 1.00 0.00 N ATOM 488 CZ ARG A 33 8.276 -6.614 -2.841 1.00 0.00 C ATOM 489 NH1 ARG A 33 7.341 -7.415 -3.370 1.00 0.00 N ATOM 490 NH2 ARG A 33 9.343 -7.144 -2.228 1.00 0.00 N ATOM 0 H ARG A 33 9.298 -1.688 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 33 6.845 -0.516 -2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.529 -3.332 -1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.907 -2.817 -1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.530 -2.508 -3.991 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.228 -2.743 -3.629 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.105 -4.884 -3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.038 -4.775 -4.625 1.00 0.00 H new ATOM 0 HE ARG A 33 8.900 -4.722 -2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.529 -7.012 -3.837 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.442 -8.428 -3.306 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.055 -6.534 -1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.443 -8.157 -2.164 1.00 0.00 H new ATOM 504 N PHE A 34 5.601 -0.682 0.047 1.00 0.00 N ATOM 505 CA PHE A 34 5.024 -0.363 1.349 1.00 0.00 C ATOM 506 C PHE A 34 5.341 -1.439 2.393 1.00 0.00 C ATOM 507 O PHE A 34 5.646 -1.106 3.534 1.00 0.00 O ATOM 508 CB PHE A 34 3.511 -0.088 1.216 1.00 0.00 C ATOM 509 CG PHE A 34 2.618 -0.586 2.332 1.00 0.00 C ATOM 510 CD1 PHE A 34 2.439 0.203 3.483 1.00 0.00 C ATOM 511 CD2 PHE A 34 1.940 -1.812 2.210 1.00 0.00 C ATOM 512 CE1 PHE A 34 1.569 -0.219 4.500 1.00 0.00 C ATOM 513 CE2 PHE A 34 1.090 -2.247 3.241 1.00 0.00 C ATOM 514 CZ PHE A 34 0.896 -1.448 4.382 1.00 0.00 C ATOM 0 H PHE A 34 4.913 -0.723 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 34 5.490 0.552 1.715 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.370 0.989 1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.167 -0.534 0.283 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.973 1.136 3.584 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.072 -2.418 1.326 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.417 0.399 5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.584 -3.198 3.157 1.00 0.00 H new ATOM 0 HZ PHE A 34 0.231 -1.778 5.166 1.00 0.00 H new ATOM 524 N ALA A 35 5.305 -2.718 1.998 1.00 0.00 N ATOM 525 CA ALA A 35 5.649 -3.836 2.870 1.00 0.00 C ATOM 526 C ALA A 35 7.068 -3.707 3.434 1.00 0.00 C ATOM 527 O ALA A 35 7.300 -3.982 4.609 1.00 0.00 O ATOM 528 CB ALA A 35 5.484 -5.149 2.101 1.00 0.00 C ATOM 0 H ALA A 35 5.034 -3.003 1.057 1.00 0.00 H new ATOM 0 HA ALA A 35 4.970 -3.827 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.741 -5.986 2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.450 -5.250 1.771 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.144 -5.148 1.233 1.00 0.00 H new ATOM 534 N GLN A 36 8.009 -3.287 2.585 1.00 0.00 N ATOM 535 CA GLN A 36 9.405 -3.070 2.931 1.00 0.00 C ATOM 536 C GLN A 36 9.574 -1.822 3.797 1.00 0.00 C ATOM 537 O GLN A 36 10.370 -1.813 4.734 1.00 0.00 O ATOM 538 CB GLN A 36 10.209 -2.914 1.636 1.00 0.00 C ATOM 539 CG GLN A 36 10.186 -4.186 0.781 1.00 0.00 C ATOM 540 CD GLN A 36 10.927 -3.969 -0.534 1.00 0.00 C ATOM 541 OE1 GLN A 36 10.302 -3.831 -1.583 1.00 0.00 O ATOM 542 NE2 GLN A 36 12.259 -3.925 -0.486 1.00 0.00 N ATOM 0 H GLN A 36 7.807 -3.083 1.606 1.00 0.00 H new ATOM 0 HA GLN A 36 9.765 -3.924 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.805 -2.083 1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 36 11.241 -2.661 1.880 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.645 -5.007 1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.155 -4.475 0.579 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.741 -4.044 0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 36 12.795 -3.772 -1.340 1.00 0.00 H new ATOM 551 N CYS A 37 8.844 -0.760 3.449 1.00 0.00 N ATOM 552 CA CYS A 37 8.941 0.547 4.076 1.00 0.00 C ATOM 553 C CYS A 37 8.404 0.511 5.510 1.00 0.00 C ATOM 554 O CYS A 37 7.393 -0.143 5.758 1.00 0.00 O ATOM 555 CB CYS A 37 8.143 1.540 3.231 1.00 0.00 C ATOM 556 SG CYS A 37 8.453 3.310 3.472 1.00 0.00 S ATOM 0 H CYS A 37 8.151 -0.793 2.701 1.00 0.00 H new ATOM 0 HA CYS A 37 9.986 0.851 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.328 1.309 2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.084 1.359 3.415 1.00 0.00 H new ATOM 561 N PRO A 38 9.061 1.195 6.463 1.00 0.00 N ATOM 562 CA PRO A 38 8.579 1.333 7.831 1.00 0.00 C ATOM 563 C PRO A 38 7.146 1.873 7.889 1.00 0.00 C ATOM 564 O PRO A 38 6.358 1.456 8.735 1.00 0.00 O ATOM 565 CB PRO A 38 9.558 2.294 8.510 1.00 0.00 C ATOM 566 CG PRO A 38 10.864 2.042 7.762 1.00 0.00 C ATOM 567 CD PRO A 38 10.397 1.756 6.335 1.00 0.00 C ATOM 0 HA PRO A 38 8.540 0.365 8.331 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.234 3.331 8.418 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.656 2.084 9.575 1.00 0.00 H new ATOM 0 HG2 PRO A 38 11.526 2.907 7.804 1.00 0.00 H new ATOM 0 HG3 PRO A 38 11.413 1.200 8.183 1.00 0.00 H new ATOM 0 HD2 PRO A 38 10.383 2.668 5.737 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.069 1.058 5.836 1.00 0.00 H new ATOM 575 N LYS A 39 6.830 2.807 6.985 1.00 0.00 N ATOM 576 CA LYS A 39 5.512 3.393 6.802 1.00 0.00 C ATOM 577 C LYS A 39 4.715 2.584 5.777 1.00 0.00 C ATOM 578 O LYS A 39 5.354 1.852 4.991 1.00 0.00 O ATOM 579 CB LYS A 39 5.672 4.843 6.322 1.00 0.00 C ATOM 580 CG LYS A 39 5.927 5.826 7.473 1.00 0.00 C ATOM 581 CD LYS A 39 7.255 5.617 8.214 1.00 0.00 C ATOM 582 CE LYS A 39 7.516 6.726 9.242 1.00 0.00 C ATOM 583 NZ LYS A 39 6.512 6.730 10.321 1.00 0.00 N ATOM 584 OXT LYS A 39 3.476 2.751 5.761 1.00 0.00 O ATOM 0 H LYS A 39 7.520 3.186 6.337 1.00 0.00 H new ATOM 0 HA LYS A 39 4.971 3.379 7.748 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.499 4.897 5.614 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.773 5.145 5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.904 6.841 7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.110 5.744 8.190 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.242 4.651 8.718 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.073 5.590 7.494 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.509 6.595 9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.512 7.693 8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.765 7.450 11.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.576 6.949 9.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.486 5.794 10.774 1.00 0.00 H new TER 598 LYS A 39 HETATM 599 ZN ZN A 54H -7.053 -1.073 -4.626 1.00 0.00 ZN HETATM 600 ZN ZN A 55H 8.607 3.673 1.247 1.00 0.00 ZN