USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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 Set 1.1: A 1 MET N :NH3+ -151:sc= 1.05 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 15:sc= -0.775 USER MOD Set 2.1: A 3 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0326) USER MOD Set 2.2: A 13 GLN : amide:sc= -2.32! C(o=-2.3!,f=-3.3!) USER MOD Single : A 1 MET CE :methyl 147:sc= -5.81 (180deg=-7.93!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -4.01 K(o=-4,f=-3.1!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -80:sc= 1.21 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 102:sc= -1.05 USER MOD Single : A 53 GLN : amide:sc= 0.7 K(o=0.7,f=0) USER MOD Single : A 55 ASN : amide:sc= -2.49 K(o=-2.5,f=-3.2!) USER MOD Single : A 59 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.0022) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.752 7.808 1.139 1.00 0.00 N ATOM 2 CA MET A 1 -3.925 6.952 0.251 1.00 0.00 C ATOM 3 C MET A 1 -4.796 6.176 -0.733 1.00 0.00 C ATOM 4 O MET A 1 -5.679 5.416 -0.332 1.00 0.00 O ATOM 5 CB MET A 1 -3.114 5.986 1.118 1.00 0.00 C ATOM 6 CG MET A 1 -1.636 6.331 1.192 1.00 0.00 C ATOM 7 SD MET A 1 -0.906 5.921 2.788 1.00 0.00 S ATOM 8 CE MET A 1 -0.357 7.536 3.334 1.00 0.00 C ATOM 0 H1 MET A 1 -4.201 8.641 1.429 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.604 8.116 0.629 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.030 7.267 1.982 1.00 0.00 H new ATOM 0 HA MET A 1 -3.255 7.584 -0.332 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.528 5.980 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.224 4.976 0.723 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.103 5.798 0.405 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.505 7.396 1.000 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.435 7.599 4.419 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.680 7.688 3.036 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.981 8.305 2.880 1.00 0.00 H new ATOM 20 N TYR A 2 -4.540 6.370 -2.022 1.00 0.00 N ATOM 21 CA TYR A 2 -5.298 5.688 -3.063 1.00 0.00 C ATOM 22 C TYR A 2 -4.601 4.400 -3.488 1.00 0.00 C ATOM 23 O TYR A 2 -3.373 4.335 -3.539 1.00 0.00 O ATOM 24 CB TYR A 2 -5.485 6.605 -4.273 1.00 0.00 C ATOM 25 CG TYR A 2 -6.674 7.531 -4.156 1.00 0.00 C ATOM 26 CD1 TYR A 2 -6.950 8.190 -2.964 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.521 7.746 -5.236 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.036 9.037 -2.851 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.609 8.593 -5.132 1.00 0.00 C ATOM 30 CZ TYR A 2 -8.862 9.235 -3.938 1.00 0.00 C ATOM 31 OH TYR A 2 -9.944 10.077 -3.830 1.00 0.00 O ATOM 0 H TYR A 2 -3.813 6.994 -2.371 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.277 5.433 -2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.583 7.202 -4.408 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.599 5.993 -5.168 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.305 8.038 -2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.327 7.243 -6.172 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.237 9.541 -1.917 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.257 8.751 -5.981 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.422 10.107 -4.685 1.00 0.00 H new ATOM 41 N LYS A 3 -5.392 3.375 -3.791 1.00 0.00 N ATOM 42 CA LYS A 3 -4.851 2.088 -4.212 1.00 0.00 C ATOM 43 C LYS A 3 -3.983 2.242 -5.456 1.00 0.00 C ATOM 44 O LYS A 3 -2.897 1.671 -5.544 1.00 0.00 O ATOM 45 CB LYS A 3 -5.986 1.100 -4.486 1.00 0.00 C ATOM 46 CG LYS A 3 -5.539 -0.353 -4.487 1.00 0.00 C ATOM 47 CD LYS A 3 -6.220 -1.146 -5.590 1.00 0.00 C ATOM 48 CE LYS A 3 -5.888 -2.626 -5.497 1.00 0.00 C ATOM 49 NZ LYS A 3 -6.757 -3.448 -6.383 1.00 0.00 N ATOM 0 H LYS A 3 -6.411 3.411 -3.753 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.229 1.702 -3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.762 1.232 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.436 1.334 -5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.458 -0.402 -4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.764 -0.805 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.299 -1.009 -5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.908 -0.762 -6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.844 -2.781 -5.768 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.003 -2.959 -4.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.226 -4.187 -5.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.476 -2.840 -6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.177 -3.892 -7.123 1.00 0.00 H new ATOM 63 N LYS A 4 -4.471 3.020 -6.419 1.00 0.00 N ATOM 64 CA LYS A 4 -3.742 3.252 -7.662 1.00 0.00 C ATOM 65 C LYS A 4 -2.306 3.687 -7.387 1.00 0.00 C ATOM 66 O LYS A 4 -1.387 3.326 -8.122 1.00 0.00 O ATOM 67 CB LYS A 4 -4.456 4.312 -8.503 1.00 0.00 C ATOM 68 CG LYS A 4 -3.848 4.504 -9.882 1.00 0.00 C ATOM 69 CD LYS A 4 -2.825 5.630 -9.885 1.00 0.00 C ATOM 70 CE LYS A 4 -2.839 6.394 -11.199 1.00 0.00 C ATOM 71 NZ LYS A 4 -2.886 7.867 -10.984 1.00 0.00 N ATOM 0 H LYS A 4 -5.369 3.501 -6.362 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.714 2.313 -8.215 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.504 4.032 -8.613 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.434 5.262 -7.970 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.373 3.577 -10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.636 4.725 -10.602 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.034 6.315 -9.063 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.830 5.219 -9.713 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.950 6.140 -11.776 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.702 6.085 -11.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.894 8.352 -11.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.747 8.113 -10.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.050 8.166 -10.443 1.00 0.00 H new ATOM 85 N ASP A 5 -2.119 4.463 -6.324 1.00 0.00 N ATOM 86 CA ASP A 5 -0.794 4.945 -5.953 1.00 0.00 C ATOM 87 C ASP A 5 0.030 3.830 -5.317 1.00 0.00 C ATOM 88 O ASP A 5 1.147 3.546 -5.749 1.00 0.00 O ATOM 89 CB ASP A 5 -0.908 6.126 -4.988 1.00 0.00 C ATOM 90 CG ASP A 5 -1.298 7.412 -5.690 1.00 0.00 C ATOM 91 OD1 ASP A 5 -0.847 7.623 -6.835 1.00 0.00 O ATOM 92 OD2 ASP A 5 -2.058 8.206 -5.096 1.00 0.00 O ATOM 0 H ASP A 5 -2.869 4.771 -5.705 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.288 5.276 -6.860 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.648 5.895 -4.222 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.045 6.268 -4.478 1.00 0.00 H new ATOM 97 N VAL A 6 -0.531 3.199 -4.290 1.00 0.00 N ATOM 98 CA VAL A 6 0.140 2.117 -3.594 1.00 0.00 C ATOM 99 C VAL A 6 0.585 1.029 -4.566 1.00 0.00 C ATOM 100 O VAL A 6 1.737 0.597 -4.546 1.00 0.00 O ATOM 101 CB VAL A 6 -0.780 1.494 -2.528 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.035 0.671 -1.558 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.568 2.566 -1.787 1.00 0.00 C ATOM 0 H VAL A 6 -1.456 3.424 -3.923 1.00 0.00 H new ATOM 0 HA VAL A 6 1.018 2.543 -3.109 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.495 0.843 -3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.624 0.234 -0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.548 -0.125 -2.098 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.770 1.309 -1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.209 2.096 -1.041 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.877 3.250 -1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.183 3.121 -2.496 1.00 0.00 H new ATOM 113 N ILE A 7 -0.338 0.594 -5.417 1.00 0.00 N ATOM 114 CA ILE A 7 -0.046 -0.440 -6.401 1.00 0.00 C ATOM 115 C ILE A 7 1.088 -0.010 -7.330 1.00 0.00 C ATOM 116 O ILE A 7 1.879 -0.836 -7.786 1.00 0.00 O ATOM 117 CB ILE A 7 -1.295 -0.772 -7.247 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.413 -1.317 -6.356 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.952 -1.770 -8.343 1.00 0.00 C ATOM 120 CD1 ILE A 7 -2.003 -2.517 -5.530 1.00 0.00 C ATOM 0 H ILE A 7 -1.296 0.943 -5.444 1.00 0.00 H new ATOM 0 HA ILE A 7 0.260 -1.330 -5.850 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.644 0.146 -7.719 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.751 -0.525 -5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.263 -1.591 -6.981 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.846 -1.990 -8.927 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.188 -1.346 -8.995 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.577 -2.689 -7.893 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.847 -2.847 -4.924 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.693 -3.326 -6.192 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.173 -2.244 -4.878 1.00 0.00 H new ATOM 132 N ASP A 8 1.159 1.288 -7.603 1.00 0.00 N ATOM 133 CA ASP A 8 2.194 1.832 -8.473 1.00 0.00 C ATOM 134 C ASP A 8 3.527 1.906 -7.741 1.00 0.00 C ATOM 135 O ASP A 8 4.590 1.885 -8.359 1.00 0.00 O ATOM 136 CB ASP A 8 1.788 3.222 -8.969 1.00 0.00 C ATOM 137 CG ASP A 8 1.816 3.327 -10.482 1.00 0.00 C ATOM 138 OD1 ASP A 8 1.186 2.478 -11.148 1.00 0.00 O ATOM 139 OD2 ASP A 8 2.465 4.259 -11.001 1.00 0.00 O ATOM 0 H ASP A 8 0.511 1.984 -7.234 1.00 0.00 H new ATOM 0 HA ASP A 8 2.308 1.168 -9.330 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.785 3.454 -8.610 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.460 3.967 -8.543 1.00 0.00 H new ATOM 144 N HIS A 9 3.461 1.988 -6.417 1.00 0.00 N ATOM 145 CA HIS A 9 4.659 2.062 -5.598 1.00 0.00 C ATOM 146 C HIS A 9 5.226 0.666 -5.361 1.00 0.00 C ATOM 147 O HIS A 9 6.436 0.487 -5.229 1.00 0.00 O ATOM 148 CB HIS A 9 4.345 2.743 -4.261 1.00 0.00 C ATOM 149 CG HIS A 9 5.461 2.664 -3.262 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.223 3.753 -2.898 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.934 1.617 -2.546 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.121 3.379 -2.002 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.966 2.089 -1.771 1.00 0.00 N ATOM 0 H HIS A 9 2.588 2.005 -5.890 1.00 0.00 H new ATOM 0 HA HIS A 9 5.406 2.655 -6.125 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.109 3.791 -4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.453 2.286 -3.832 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.569 0.601 -2.578 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.856 4.020 -1.538 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.522 1.532 -1.122 1.00 0.00 H new ATOM 162 N PHE A 10 4.338 -0.320 -5.309 1.00 0.00 N ATOM 163 CA PHE A 10 4.738 -1.703 -5.087 1.00 0.00 C ATOM 164 C PHE A 10 4.913 -2.446 -6.406 1.00 0.00 C ATOM 165 O PHE A 10 5.721 -3.369 -6.509 1.00 0.00 O ATOM 166 CB PHE A 10 3.699 -2.416 -4.228 1.00 0.00 C ATOM 167 CG PHE A 10 3.858 -2.140 -2.765 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.704 -2.915 -1.994 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.168 -1.103 -2.164 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.859 -2.663 -0.643 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.316 -0.844 -0.815 1.00 0.00 C ATOM 172 CZ PHE A 10 4.164 -1.625 -0.053 1.00 0.00 C ATOM 0 H PHE A 10 3.333 -0.186 -5.418 1.00 0.00 H new ATOM 0 HA PHE A 10 5.697 -1.697 -4.569 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.702 -2.108 -4.544 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.770 -3.490 -4.399 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.250 -3.727 -2.452 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.506 -0.489 -2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.522 -3.276 -0.051 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.770 -0.033 -0.357 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.283 -1.424 1.001 1.00 0.00 H new ATOM 182 N GLY A 11 4.145 -2.043 -7.412 1.00 0.00 N ATOM 183 CA GLY A 11 4.224 -2.688 -8.709 1.00 0.00 C ATOM 184 C GLY A 11 3.227 -3.821 -8.841 1.00 0.00 C ATOM 185 O GLY A 11 2.495 -3.905 -9.826 1.00 0.00 O ATOM 0 H GLY A 11 3.469 -1.281 -7.352 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.042 -1.952 -9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.232 -3.073 -8.862 1.00 0.00 H new ATOM 189 N THR A 12 3.197 -4.692 -7.837 1.00 0.00 N ATOM 190 CA THR A 12 2.280 -5.826 -7.830 1.00 0.00 C ATOM 191 C THR A 12 1.423 -5.810 -6.569 1.00 0.00 C ATOM 192 O THR A 12 1.549 -4.916 -5.732 1.00 0.00 O ATOM 193 CB THR A 12 3.057 -7.141 -7.919 1.00 0.00 C ATOM 194 OG1 THR A 12 4.206 -7.100 -7.092 1.00 0.00 O ATOM 195 CG2 THR A 12 3.513 -7.474 -9.324 1.00 0.00 C ATOM 0 H THR A 12 3.799 -4.633 -7.016 1.00 0.00 H new ATOM 0 HA THR A 12 1.627 -5.745 -8.699 1.00 0.00 H new ATOM 0 HB THR A 12 2.360 -7.912 -7.590 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.689 -7.950 -7.161 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.057 -8.418 -9.316 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.645 -7.561 -9.977 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.166 -6.682 -9.692 1.00 0.00 H new ATOM 203 N GLN A 13 0.551 -6.804 -6.436 1.00 0.00 N ATOM 204 CA GLN A 13 -0.322 -6.899 -5.273 1.00 0.00 C ATOM 205 C GLN A 13 0.367 -7.643 -4.134 1.00 0.00 C ATOM 206 O GLN A 13 0.487 -7.127 -3.023 1.00 0.00 O ATOM 207 CB GLN A 13 -1.628 -7.604 -5.643 1.00 0.00 C ATOM 208 CG GLN A 13 -2.262 -7.082 -6.922 1.00 0.00 C ATOM 209 CD GLN A 13 -3.200 -5.917 -6.675 1.00 0.00 C ATOM 210 OE1 GLN A 13 -2.936 -4.792 -7.100 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.304 -6.181 -5.984 1.00 0.00 N ATOM 0 H GLN A 13 0.431 -7.553 -7.118 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.548 -5.887 -4.937 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.436 -8.671 -5.752 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.337 -7.490 -4.823 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.477 -6.772 -7.612 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.811 -7.889 -7.407 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.483 -7.128 -5.651 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.973 -5.436 -5.787 1.00 0.00 H new ATOM 220 N ARG A 14 0.821 -8.862 -4.420 1.00 0.00 N ATOM 221 CA ARG A 14 1.500 -9.684 -3.421 1.00 0.00 C ATOM 222 C ARG A 14 2.588 -8.892 -2.701 1.00 0.00 C ATOM 223 O ARG A 14 2.889 -9.152 -1.536 1.00 0.00 O ATOM 224 CB ARG A 14 2.109 -10.921 -4.082 1.00 0.00 C ATOM 225 CG ARG A 14 2.600 -11.962 -3.087 1.00 0.00 C ATOM 226 CD ARG A 14 4.094 -12.212 -3.230 1.00 0.00 C ATOM 227 NE ARG A 14 4.432 -13.622 -3.054 1.00 0.00 N ATOM 228 CZ ARG A 14 5.667 -14.068 -2.832 1.00 0.00 C ATOM 229 NH1 ARG A 14 6.683 -13.216 -2.760 1.00 0.00 N ATOM 230 NH2 ARG A 14 5.887 -15.366 -2.684 1.00 0.00 N ATOM 0 H ARG A 14 0.731 -9.302 -5.336 1.00 0.00 H new ATOM 0 HA ARG A 14 0.760 -9.996 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.365 -11.377 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.942 -10.613 -4.714 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.382 -11.628 -2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.058 -12.895 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.425 -11.880 -4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.634 -11.615 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 14 3.677 -14.306 -3.104 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.519 -12.216 -2.875 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.627 -13.562 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.110 -16.025 -2.740 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.833 -15.707 -2.514 1.00 0.00 H new ATOM 244 N ALA A 15 3.172 -7.925 -3.399 1.00 0.00 N ATOM 245 CA ALA A 15 4.223 -7.095 -2.823 1.00 0.00 C ATOM 246 C ALA A 15 3.691 -6.273 -1.654 1.00 0.00 C ATOM 247 O ALA A 15 4.258 -6.289 -0.561 1.00 0.00 O ATOM 248 CB ALA A 15 4.818 -6.185 -3.887 1.00 0.00 C ATOM 0 H ALA A 15 2.936 -7.696 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 15 5.007 -7.751 -2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.602 -5.571 -3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.241 -6.791 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.038 -5.541 -4.293 1.00 0.00 H new ATOM 254 N VAL A 16 2.596 -5.558 -1.892 1.00 0.00 N ATOM 255 CA VAL A 16 1.980 -4.729 -0.864 1.00 0.00 C ATOM 256 C VAL A 16 1.669 -5.545 0.385 1.00 0.00 C ATOM 257 O VAL A 16 1.947 -5.117 1.505 1.00 0.00 O ATOM 258 CB VAL A 16 0.676 -4.069 -1.364 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.460 -2.749 -0.656 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.697 -3.861 -2.872 1.00 0.00 C ATOM 0 H VAL A 16 2.116 -5.537 -2.792 1.00 0.00 H new ATOM 0 HA VAL A 16 2.701 -3.948 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.151 -4.741 -1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.462 -2.290 -1.014 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.386 -2.920 0.418 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.299 -2.085 -0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.236 -3.395 -3.188 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.534 -3.215 -3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.809 -4.824 -3.371 1.00 0.00 H new ATOM 270 N ALA A 17 1.091 -6.725 0.184 1.00 0.00 N ATOM 271 CA ALA A 17 0.742 -7.605 1.293 1.00 0.00 C ATOM 272 C ALA A 17 1.992 -8.121 1.998 1.00 0.00 C ATOM 273 O ALA A 17 1.977 -8.375 3.203 1.00 0.00 O ATOM 274 CB ALA A 17 -0.110 -8.765 0.797 1.00 0.00 C ATOM 0 H ALA A 17 0.854 -7.094 -0.737 1.00 0.00 H new ATOM 0 HA ALA A 17 0.164 -7.030 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.364 -9.414 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.025 -8.378 0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.448 -9.334 0.053 1.00 0.00 H new ATOM 280 N LYS A 18 3.073 -8.274 1.239 1.00 0.00 N ATOM 281 CA LYS A 18 4.331 -8.761 1.790 1.00 0.00 C ATOM 282 C LYS A 18 4.942 -7.737 2.743 1.00 0.00 C ATOM 283 O LYS A 18 5.633 -8.097 3.696 1.00 0.00 O ATOM 284 CB LYS A 18 5.315 -9.082 0.662 1.00 0.00 C ATOM 285 CG LYS A 18 5.825 -10.512 0.689 1.00 0.00 C ATOM 286 CD LYS A 18 6.676 -10.824 -0.533 1.00 0.00 C ATOM 287 CE LYS A 18 8.081 -10.260 -0.396 1.00 0.00 C ATOM 288 NZ LYS A 18 8.407 -9.310 -1.496 1.00 0.00 N ATOM 0 H LYS A 18 3.102 -8.067 0.241 1.00 0.00 H new ATOM 0 HA LYS A 18 4.125 -9.672 2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.830 -8.896 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.164 -8.401 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.412 -10.673 1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.980 -11.200 0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.729 -11.904 -0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.202 -10.409 -1.423 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.176 -9.751 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.802 -11.077 -0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.373 -8.948 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.341 -9.802 -2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.735 -8.517 -1.480 1.00 0.00 H new ATOM 302 N ALA A 19 4.682 -6.461 2.479 1.00 0.00 N ATOM 303 CA ALA A 19 5.209 -5.387 3.314 1.00 0.00 C ATOM 304 C ALA A 19 4.251 -5.054 4.451 1.00 0.00 C ATOM 305 O ALA A 19 4.677 -4.780 5.575 1.00 0.00 O ATOM 306 CB ALA A 19 5.479 -4.150 2.470 1.00 0.00 C ATOM 0 H ALA A 19 4.111 -6.145 1.695 1.00 0.00 H new ATOM 0 HA ALA A 19 6.147 -5.728 3.753 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.872 -3.355 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.208 -4.390 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.551 -3.817 2.005 1.00 0.00 H new ATOM 312 N LEU A 20 2.956 -5.079 4.157 1.00 0.00 N ATOM 313 CA LEU A 20 1.937 -4.779 5.157 1.00 0.00 C ATOM 314 C LEU A 20 1.678 -5.987 6.053 1.00 0.00 C ATOM 315 O LEU A 20 1.282 -5.841 7.210 1.00 0.00 O ATOM 316 CB LEU A 20 0.637 -4.340 4.475 1.00 0.00 C ATOM 317 CG LEU A 20 0.100 -2.980 4.925 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.876 -2.426 3.899 1.00 0.00 C ATOM 319 CD2 LEU A 20 -0.565 -3.096 6.289 1.00 0.00 C ATOM 0 H LEU A 20 2.586 -5.304 3.233 1.00 0.00 H new ATOM 0 HA LEU A 20 2.304 -3.964 5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.801 -4.311 3.398 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.127 -5.095 4.661 1.00 0.00 H new ATOM 0 HG LEU A 20 0.938 -2.288 5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.248 -1.458 4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.369 -2.307 2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.712 -3.115 3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.942 -2.120 6.594 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.393 -3.802 6.231 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.163 -3.449 7.020 1.00 0.00 H new ATOM 331 N GLY A 21 1.901 -7.181 5.512 1.00 0.00 N ATOM 332 CA GLY A 21 1.683 -8.395 6.277 1.00 0.00 C ATOM 333 C GLY A 21 0.352 -9.054 5.965 1.00 0.00 C ATOM 334 O GLY A 21 0.107 -10.191 6.369 1.00 0.00 O ATOM 0 H GLY A 21 2.229 -7.329 4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.489 -9.099 6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.728 -8.162 7.341 1.00 0.00 H new ATOM 338 N ILE A 22 -0.510 -8.342 5.245 1.00 0.00 N ATOM 339 CA ILE A 22 -1.819 -8.868 4.880 1.00 0.00 C ATOM 340 C ILE A 22 -1.722 -9.812 3.688 1.00 0.00 C ATOM 341 O ILE A 22 -0.634 -10.060 3.167 1.00 0.00 O ATOM 342 CB ILE A 22 -2.805 -7.734 4.538 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.248 -6.868 3.405 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.089 -6.888 5.769 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.218 -5.819 2.911 1.00 0.00 C ATOM 0 H ILE A 22 -0.324 -7.399 4.903 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.189 -9.416 5.746 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.743 -8.177 4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.338 -6.376 3.749 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.967 -7.512 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.787 -6.092 5.510 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.525 -7.514 6.548 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.159 -6.451 6.133 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.755 -5.244 2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.119 -6.304 2.536 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.480 -5.151 3.731 1.00 0.00 H new ATOM 357 N SER A 23 -2.865 -10.337 3.262 1.00 0.00 N ATOM 358 CA SER A 23 -2.909 -11.255 2.130 1.00 0.00 C ATOM 359 C SER A 23 -3.236 -10.514 0.839 1.00 0.00 C ATOM 360 O SER A 23 -3.700 -9.373 0.867 1.00 0.00 O ATOM 361 CB SER A 23 -3.945 -12.354 2.378 1.00 0.00 C ATOM 362 OG SER A 23 -3.437 -13.345 3.253 1.00 0.00 O ATOM 0 H SER A 23 -3.773 -10.143 3.683 1.00 0.00 H new ATOM 0 HA SER A 23 -1.924 -11.710 2.026 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.848 -11.917 2.804 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.228 -12.812 1.430 1.00 0.00 H new ATOM 0 HG SER A 23 -4.118 -14.035 3.397 1.00 0.00 H new ATOM 368 N ASP A 24 -2.992 -11.166 -0.293 1.00 0.00 N ATOM 369 CA ASP A 24 -3.261 -10.568 -1.595 1.00 0.00 C ATOM 370 C ASP A 24 -4.739 -10.223 -1.742 1.00 0.00 C ATOM 371 O ASP A 24 -5.099 -9.265 -2.425 1.00 0.00 O ATOM 372 CB ASP A 24 -2.832 -11.517 -2.714 1.00 0.00 C ATOM 373 CG ASP A 24 -3.442 -12.898 -2.567 1.00 0.00 C ATOM 374 OD1 ASP A 24 -3.165 -13.562 -1.545 1.00 0.00 O ATOM 375 OD2 ASP A 24 -4.194 -13.316 -3.472 1.00 0.00 O ATOM 0 H ASP A 24 -2.608 -12.110 -0.335 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.684 -9.646 -1.669 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.123 -11.095 -3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.745 -11.601 -2.718 1.00 0.00 H new ATOM 380 N ALA A 25 -5.593 -11.010 -1.094 1.00 0.00 N ATOM 381 CA ALA A 25 -7.031 -10.788 -1.154 1.00 0.00 C ATOM 382 C ALA A 25 -7.401 -9.422 -0.583 1.00 0.00 C ATOM 383 O ALA A 25 -8.162 -8.669 -1.191 1.00 0.00 O ATOM 384 CB ALA A 25 -7.768 -11.890 -0.406 1.00 0.00 C ATOM 0 H ALA A 25 -5.313 -11.807 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.332 -10.810 -2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.842 -11.711 -0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.538 -12.854 -0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.453 -11.895 0.637 1.00 0.00 H new ATOM 390 N ALA A 26 -6.857 -9.108 0.589 1.00 0.00 N ATOM 391 CA ALA A 26 -7.130 -7.834 1.242 1.00 0.00 C ATOM 392 C ALA A 26 -6.699 -6.664 0.363 1.00 0.00 C ATOM 393 O ALA A 26 -7.383 -5.643 0.293 1.00 0.00 O ATOM 394 CB ALA A 26 -6.429 -7.772 2.590 1.00 0.00 C ATOM 0 H ALA A 26 -6.224 -9.719 1.105 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.206 -7.757 1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.641 -6.815 3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.789 -8.582 3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.353 -7.875 2.446 1.00 0.00 H new ATOM 400 N VAL A 27 -5.560 -6.821 -0.303 1.00 0.00 N ATOM 401 CA VAL A 27 -5.037 -5.778 -1.177 1.00 0.00 C ATOM 402 C VAL A 27 -5.894 -5.629 -2.431 1.00 0.00 C ATOM 403 O VAL A 27 -6.216 -4.517 -2.847 1.00 0.00 O ATOM 404 CB VAL A 27 -3.584 -6.070 -1.595 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.023 -4.929 -2.431 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.716 -6.318 -0.370 1.00 0.00 C ATOM 0 H VAL A 27 -4.982 -7.660 -0.254 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.064 -4.848 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.579 -6.972 -2.207 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.996 -5.157 -2.715 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.628 -4.804 -3.329 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.043 -4.008 -1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.693 -6.523 -0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.729 -5.436 0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.103 -7.173 0.183 1.00 0.00 H new ATOM 416 N SER A 28 -6.260 -6.758 -3.028 1.00 0.00 N ATOM 417 CA SER A 28 -7.078 -6.753 -4.234 1.00 0.00 C ATOM 418 C SER A 28 -8.487 -6.252 -3.935 1.00 0.00 C ATOM 419 O SER A 28 -9.140 -5.655 -4.791 1.00 0.00 O ATOM 420 CB SER A 28 -7.139 -8.155 -4.841 1.00 0.00 C ATOM 421 OG SER A 28 -7.880 -8.156 -6.050 1.00 0.00 O ATOM 0 H SER A 28 -6.003 -7.688 -2.696 1.00 0.00 H new ATOM 0 HA SER A 28 -6.617 -6.075 -4.952 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.128 -8.517 -5.030 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.596 -8.843 -4.130 1.00 0.00 H new ATOM 0 HG SER A 28 -7.903 -9.064 -6.419 1.00 0.00 H new ATOM 427 N GLN A 29 -8.953 -6.503 -2.716 1.00 0.00 N ATOM 428 CA GLN A 29 -10.280 -6.080 -2.303 1.00 0.00 C ATOM 429 C GLN A 29 -10.330 -4.578 -2.028 1.00 0.00 C ATOM 430 O GLN A 29 -11.410 -4.001 -1.885 1.00 0.00 O ATOM 431 CB GLN A 29 -10.720 -6.851 -1.056 1.00 0.00 C ATOM 432 CG GLN A 29 -12.200 -6.693 -0.730 1.00 0.00 C ATOM 433 CD GLN A 29 -12.570 -7.317 0.601 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.470 -6.679 1.649 1.00 0.00 O ATOM 435 NE2 GLN A 29 -13.000 -8.572 0.566 1.00 0.00 N ATOM 0 H GLN A 29 -8.427 -6.999 -1.997 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.965 -6.297 -3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.499 -7.909 -1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.131 -6.513 -0.204 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.454 -5.633 -0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.794 -7.152 -1.521 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.067 -9.063 -0.325 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.263 -9.045 1.430 1.00 0.00 H new ATOM 444 N TRP A 30 -9.167 -3.945 -1.954 1.00 0.00 N ATOM 445 CA TRP A 30 -9.087 -2.510 -1.692 1.00 0.00 C ATOM 446 C TRP A 30 -9.912 -1.722 -2.707 1.00 0.00 C ATOM 447 O TRP A 30 -10.390 -2.274 -3.696 1.00 0.00 O ATOM 448 CB TRP A 30 -7.631 -2.042 -1.730 1.00 0.00 C ATOM 449 CG TRP A 30 -6.861 -2.376 -0.488 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.365 -2.851 0.690 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.447 -2.259 -0.300 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.349 -3.035 1.596 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.161 -2.679 1.013 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.392 -1.838 -1.116 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.867 -2.691 1.527 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.109 -1.851 -0.606 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.855 -2.274 0.705 1.00 0.00 C ATOM 0 H TRP A 30 -8.263 -4.402 -2.072 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.495 -2.327 -0.698 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.135 -2.495 -2.588 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.609 -0.963 -1.882 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.409 -3.052 0.881 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.461 -3.381 2.549 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.578 -1.508 -2.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.669 -3.017 2.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.287 -1.530 -1.229 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.840 -2.271 1.075 1.00 0.00 H new ATOM 468 N LYS A 31 -10.060 -0.427 -2.451 1.00 0.00 N ATOM 469 CA LYS A 31 -10.830 0.442 -3.340 1.00 0.00 C ATOM 470 C LYS A 31 -10.070 1.739 -3.605 1.00 0.00 C ATOM 471 O LYS A 31 -8.873 1.829 -3.358 1.00 0.00 O ATOM 472 CB LYS A 31 -12.200 0.746 -2.730 1.00 0.00 C ATOM 473 CG LYS A 31 -12.900 -0.478 -2.159 1.00 0.00 C ATOM 474 CD LYS A 31 -13.580 -1.293 -3.247 1.00 0.00 C ATOM 475 CE LYS A 31 -15.080 -1.344 -3.048 1.00 0.00 C ATOM 476 NZ LYS A 31 -15.770 -0.186 -3.683 1.00 0.00 N ATOM 0 H LYS A 31 -9.660 0.045 -1.640 1.00 0.00 H new ATOM 0 HA LYS A 31 -10.977 -0.075 -4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.080 1.487 -1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.836 1.195 -3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -12.175 -1.102 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -13.640 -0.164 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -13.356 -0.859 -4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.178 -2.306 -3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.469 -2.272 -3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.303 -1.358 -1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -16.795 -0.262 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.418 0.699 -3.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.579 -0.186 -4.705 1.00 0.00 H new ATOM 490 N GLU A 32 -10.780 2.745 -4.113 1.00 0.00 N ATOM 491 CA GLU A 32 -10.170 4.040 -4.413 1.00 0.00 C ATOM 492 C GLU A 32 -9.327 4.534 -3.242 1.00 0.00 C ATOM 493 O GLU A 32 -8.352 5.259 -3.433 1.00 0.00 O ATOM 494 CB GLU A 32 -11.250 5.069 -4.750 1.00 0.00 C ATOM 495 CG GLU A 32 -10.980 5.834 -6.036 1.00 0.00 C ATOM 496 CD GLU A 32 -12.040 6.882 -6.323 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.230 6.514 -6.426 1.00 0.00 O ATOM 498 OE2 GLU A 32 -11.680 8.071 -6.446 1.00 0.00 O ATOM 0 H GLU A 32 -11.776 2.689 -4.325 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.516 3.912 -5.276 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.211 4.561 -4.834 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.335 5.778 -3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.005 6.317 -5.970 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.932 5.133 -6.869 1.00 0.00 H new ATOM 505 N VAL A 33 -9.706 4.133 -2.033 1.00 0.00 N ATOM 506 CA VAL A 33 -8.979 4.530 -0.834 1.00 0.00 C ATOM 507 C VAL A 33 -8.764 3.342 0.096 1.00 0.00 C ATOM 508 O VAL A 33 -9.715 2.808 0.669 1.00 0.00 O ATOM 509 CB VAL A 33 -9.722 5.641 -0.064 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.873 6.151 1.092 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.090 6.778 -1.001 1.00 0.00 C ATOM 0 H VAL A 33 -10.512 3.533 -1.858 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.013 4.912 -1.164 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.640 5.222 0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.414 6.934 1.623 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.659 5.330 1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.937 6.555 0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.614 7.554 -0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.184 7.195 -1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.737 6.402 -1.793 1.00 0.00 H new ATOM 521 N ILE A 34 -7.508 2.933 0.243 1.00 0.00 N ATOM 522 CA ILE A 34 -7.162 1.808 1.105 1.00 0.00 C ATOM 523 C ILE A 34 -7.659 2.034 2.529 1.00 0.00 C ATOM 524 O ILE A 34 -7.802 3.173 2.969 1.00 0.00 O ATOM 525 CB ILE A 34 -5.638 1.581 1.149 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.908 2.912 1.331 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.167 0.881 -0.115 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.475 2.757 1.789 1.00 0.00 C ATOM 0 H ILE A 34 -6.711 3.365 -0.225 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.647 0.928 0.682 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.407 0.941 2.000 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.922 3.457 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.450 3.518 2.057 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.089 0.729 -0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.666 -0.084 -0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.408 1.495 -0.983 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.019 3.741 1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.454 2.240 2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.918 2.178 1.052 1.00 0.00 H new ATOM 540 N PRO A 35 -7.931 0.945 3.275 1.00 0.00 N ATOM 541 CA PRO A 35 -8.411 1.036 4.654 1.00 0.00 C ATOM 542 C PRO A 35 -7.558 1.983 5.497 1.00 0.00 C ATOM 543 O PRO A 35 -6.596 2.573 5.006 1.00 0.00 O ATOM 544 CB PRO A 35 -8.313 -0.403 5.185 1.00 0.00 C ATOM 545 CG PRO A 35 -7.631 -1.201 4.119 1.00 0.00 C ATOM 546 CD PRO A 35 -7.798 -0.446 2.831 1.00 0.00 C ATOM 0 HA PRO A 35 -9.423 1.439 4.702 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.748 -0.436 6.116 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -9.303 -0.806 5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.575 -1.335 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.069 -2.196 4.042 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.940 -0.578 2.172 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -8.677 -0.779 2.280 1.00 0.00 H new ATOM 554 N GLU A 36 -7.926 2.135 6.763 1.00 0.00 N ATOM 555 CA GLU A 36 -7.208 3.024 7.670 1.00 0.00 C ATOM 556 C GLU A 36 -5.892 2.413 8.149 1.00 0.00 C ATOM 557 O GLU A 36 -4.814 2.925 7.851 1.00 0.00 O ATOM 558 CB GLU A 36 -8.089 3.364 8.874 1.00 0.00 C ATOM 559 CG GLU A 36 -7.440 4.327 9.855 1.00 0.00 C ATOM 560 CD GLU A 36 -7.862 4.071 11.288 1.00 0.00 C ATOM 561 OE1 GLU A 36 -7.526 2.994 11.823 1.00 0.00 O ATOM 562 OE2 GLU A 36 -8.529 4.948 11.877 1.00 0.00 O ATOM 0 H GLU A 36 -8.719 1.653 7.186 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.969 3.933 7.117 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.024 3.797 8.518 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.344 2.443 9.398 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.356 4.242 9.779 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.700 5.349 9.581 1.00 0.00 H new ATOM 569 N LYS A 37 -5.991 1.331 8.912 1.00 0.00 N ATOM 570 CA LYS A 37 -4.811 0.663 9.460 1.00 0.00 C ATOM 571 C LYS A 37 -3.802 0.292 8.378 1.00 0.00 C ATOM 572 O LYS A 37 -2.613 0.151 8.659 1.00 0.00 O ATOM 573 CB LYS A 37 -5.221 -0.586 10.241 1.00 0.00 C ATOM 574 CG LYS A 37 -6.088 -1.545 9.442 1.00 0.00 C ATOM 575 CD LYS A 37 -7.013 -2.345 10.346 1.00 0.00 C ATOM 576 CE LYS A 37 -7.750 -3.427 9.573 1.00 0.00 C ATOM 577 NZ LYS A 37 -9.110 -2.984 9.157 1.00 0.00 N ATOM 0 H LYS A 37 -6.877 0.895 9.167 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.326 1.371 10.132 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.323 -1.109 10.571 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.761 -0.283 11.138 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.680 -0.985 8.718 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.453 -2.226 8.876 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.434 -2.801 11.149 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.735 -1.675 10.814 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.172 -3.701 8.691 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.833 -4.322 10.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.579 -3.750 8.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.671 -2.747 10.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.031 -2.145 8.547 1.00 0.00 H new ATOM 591 N ASP A 38 -4.268 0.137 7.147 1.00 0.00 N ATOM 592 CA ASP A 38 -3.375 -0.214 6.050 1.00 0.00 C ATOM 593 C ASP A 38 -2.633 1.021 5.561 1.00 0.00 C ATOM 594 O ASP A 38 -1.409 1.013 5.429 1.00 0.00 O ATOM 595 CB ASP A 38 -4.155 -0.850 4.901 1.00 0.00 C ATOM 596 CG ASP A 38 -4.505 -2.301 5.171 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.217 -2.785 6.286 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.070 -2.953 4.268 1.00 0.00 O ATOM 0 H ASP A 38 -5.247 0.247 6.884 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.649 -0.940 6.416 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.071 -0.284 4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.566 -0.786 3.986 1.00 0.00 H new ATOM 603 N ALA A 39 -3.381 2.088 5.306 1.00 0.00 N ATOM 604 CA ALA A 39 -2.791 3.336 4.847 1.00 0.00 C ATOM 605 C ALA A 39 -1.791 3.870 5.867 1.00 0.00 C ATOM 606 O ALA A 39 -0.859 4.593 5.515 1.00 0.00 O ATOM 607 CB ALA A 39 -3.878 4.366 4.578 1.00 0.00 C ATOM 0 H ALA A 39 -4.395 2.112 5.410 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.256 3.141 3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.422 5.295 4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.555 3.989 3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.437 4.553 5.495 1.00 0.00 H new ATOM 613 N TYR A 40 -1.987 3.509 7.134 1.00 0.00 N ATOM 614 CA TYR A 40 -1.095 3.955 8.197 1.00 0.00 C ATOM 615 C TYR A 40 0.240 3.217 8.132 1.00 0.00 C ATOM 616 O TYR A 40 1.299 3.836 8.034 1.00 0.00 O ATOM 617 CB TYR A 40 -1.748 3.737 9.563 1.00 0.00 C ATOM 618 CG TYR A 40 -0.870 4.147 10.724 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.698 5.487 11.049 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.213 3.195 11.491 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.106 5.865 12.107 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.592 3.565 12.550 1.00 0.00 C ATOM 623 CZ TYR A 40 0.748 4.901 12.856 1.00 0.00 C ATOM 624 OH TYR A 40 1.549 5.274 13.910 1.00 0.00 O ATOM 0 H TYR A 40 -2.753 2.912 7.446 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.907 5.020 8.059 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.680 4.301 9.606 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -2.008 2.684 9.669 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.200 6.244 10.466 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.333 2.148 11.256 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.231 6.911 12.347 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.097 2.812 13.136 1.00 0.00 H new ATOM 0 HH TYR A 40 1.926 4.475 14.334 1.00 0.00 H new ATOM 634 N ARG A 41 0.181 1.890 8.194 1.00 0.00 N ATOM 635 CA ARG A 41 1.384 1.067 8.146 1.00 0.00 C ATOM 636 C ARG A 41 2.098 1.216 6.805 1.00 0.00 C ATOM 637 O ARG A 41 3.319 1.083 6.723 1.00 0.00 O ATOM 638 CB ARG A 41 1.032 -0.402 8.387 1.00 0.00 C ATOM 639 CG ARG A 41 0.797 -0.738 9.851 1.00 0.00 C ATOM 640 CD ARG A 41 0.517 -2.220 10.046 1.00 0.00 C ATOM 641 NE ARG A 41 1.562 -2.876 10.831 1.00 0.00 N ATOM 642 CZ ARG A 41 1.646 -2.809 12.157 1.00 0.00 C ATOM 643 NH1 ARG A 41 0.752 -2.116 12.852 1.00 0.00 N ATOM 644 NH2 ARG A 41 2.627 -3.437 12.791 1.00 0.00 N ATOM 0 H ARG A 41 -0.688 1.362 8.278 1.00 0.00 H new ATOM 0 HA ARG A 41 2.056 1.408 8.933 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.137 -0.651 7.817 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.838 -1.028 8.004 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.671 -0.452 10.436 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.043 -0.155 10.229 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.444 -2.345 10.545 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.436 -2.705 9.073 1.00 0.00 H new ATOM 0 HE ARG A 41 2.268 -3.417 10.332 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.005 -1.631 12.369 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.822 -2.068 13.868 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.317 -3.971 12.262 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.692 -3.386 13.808 1.00 0.00 H new ATOM 658 N LEU A 42 1.328 1.490 5.756 1.00 0.00 N ATOM 659 CA LEU A 42 1.888 1.653 4.418 1.00 0.00 C ATOM 660 C LEU A 42 2.933 2.764 4.392 1.00 0.00 C ATOM 661 O LEU A 42 3.952 2.657 3.711 1.00 0.00 O ATOM 662 CB LEU A 42 0.776 1.955 3.411 1.00 0.00 C ATOM 663 CG LEU A 42 0.274 0.743 2.623 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.004 1.085 1.876 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.347 0.257 1.658 1.00 0.00 C ATOM 0 H LEU A 42 0.316 1.604 5.806 1.00 0.00 H new ATOM 0 HA LEU A 42 2.376 0.719 4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.066 2.398 3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.137 2.704 2.706 1.00 0.00 H new ATOM 0 HG LEU A 42 0.054 -0.060 3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.346 0.211 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.772 1.386 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.812 1.903 1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.975 -0.605 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.597 1.056 0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.238 -0.028 2.218 1.00 0.00 H new ATOM 677 N GLU A 43 2.672 3.833 5.138 1.00 0.00 N ATOM 678 CA GLU A 43 3.589 4.966 5.201 1.00 0.00 C ATOM 679 C GLU A 43 4.933 4.560 5.804 1.00 0.00 C ATOM 680 O GLU A 43 5.926 5.273 5.659 1.00 0.00 O ATOM 681 CB GLU A 43 2.972 6.100 6.023 1.00 0.00 C ATOM 682 CG GLU A 43 3.731 7.413 5.917 1.00 0.00 C ATOM 683 CD GLU A 43 3.000 8.563 6.581 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.525 8.385 7.723 1.00 0.00 O ATOM 685 OE2 GLU A 43 2.902 9.642 5.960 1.00 0.00 O ATOM 0 H GLU A 43 1.832 3.938 5.708 1.00 0.00 H new ATOM 0 HA GLU A 43 3.763 5.312 4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.944 6.257 5.696 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.931 5.798 7.069 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.713 7.299 6.375 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.895 7.650 4.866 1.00 0.00 H new ATOM 692 N ILE A 44 4.960 3.417 6.484 1.00 0.00 N ATOM 693 CA ILE A 44 6.184 2.930 7.108 1.00 0.00 C ATOM 694 C ILE A 44 6.968 2.021 6.166 1.00 0.00 C ATOM 695 O ILE A 44 8.171 2.200 5.974 1.00 0.00 O ATOM 696 CB ILE A 44 5.881 2.165 8.410 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.947 2.997 9.299 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.180 1.825 9.132 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.113 2.743 10.781 1.00 0.00 C ATOM 0 H ILE A 44 4.149 2.813 6.616 1.00 0.00 H new ATOM 0 HA ILE A 44 6.788 3.807 7.339 1.00 0.00 H new ATOM 0 HB ILE A 44 5.376 1.229 8.172 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.122 4.055 9.101 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.915 2.787 9.019 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.955 1.284 10.051 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.802 1.203 8.488 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.713 2.744 9.373 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.417 3.370 11.338 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.908 1.694 10.996 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.134 2.981 11.079 1.00 0.00 H new ATOM 711 N VAL A 45 6.280 1.044 5.585 1.00 0.00 N ATOM 712 CA VAL A 45 6.914 0.104 4.665 1.00 0.00 C ATOM 713 C VAL A 45 7.491 0.822 3.451 1.00 0.00 C ATOM 714 O VAL A 45 8.557 0.460 2.950 1.00 0.00 O ATOM 715 CB VAL A 45 5.926 -0.975 4.179 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.770 -2.066 5.227 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.579 -0.360 3.832 1.00 0.00 C ATOM 0 H VAL A 45 5.284 0.882 5.734 1.00 0.00 H new ATOM 0 HA VAL A 45 7.719 -0.376 5.222 1.00 0.00 H new ATOM 0 HB VAL A 45 6.331 -1.426 3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.069 -2.819 4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.738 -2.531 5.415 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.391 -1.631 6.152 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.899 -1.141 3.492 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.162 0.125 4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.709 0.378 3.040 1.00 0.00 H new ATOM 727 N THR A 46 6.779 1.839 2.981 1.00 0.00 N ATOM 728 CA THR A 46 7.211 2.610 1.827 1.00 0.00 C ATOM 729 C THR A 46 8.275 3.643 2.203 1.00 0.00 C ATOM 730 O THR A 46 8.695 4.442 1.365 1.00 0.00 O ATOM 731 CB THR A 46 6.007 3.307 1.198 1.00 0.00 C ATOM 732 OG1 THR A 46 5.394 4.185 2.126 1.00 0.00 O ATOM 733 CG2 THR A 46 4.948 2.345 0.705 1.00 0.00 C ATOM 0 H THR A 46 5.895 2.148 3.386 1.00 0.00 H new ATOM 0 HA THR A 46 7.657 1.922 1.109 1.00 0.00 H new ATOM 0 HB THR A 46 6.404 3.853 0.342 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.826 3.671 2.737 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.121 2.906 0.270 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.377 1.687 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.582 1.748 1.540 1.00 0.00 H new ATOM 741 N ALA A 47 8.708 3.629 3.464 1.00 0.00 N ATOM 742 CA ALA A 47 9.721 4.568 3.934 1.00 0.00 C ATOM 743 C ALA A 47 9.179 5.992 3.941 1.00 0.00 C ATOM 744 O ALA A 47 9.920 6.950 3.725 1.00 0.00 O ATOM 745 CB ALA A 47 10.971 4.479 3.073 1.00 0.00 C ATOM 0 H ALA A 47 8.373 2.979 4.175 1.00 0.00 H new ATOM 0 HA ALA A 47 9.985 4.299 4.957 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.716 5.186 3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.376 3.468 3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.719 4.719 2.040 1.00 0.00 H new ATOM 751 N GLY A 48 7.880 6.122 4.191 1.00 0.00 N ATOM 752 CA GLY A 48 7.258 7.434 4.222 1.00 0.00 C ATOM 753 C GLY A 48 6.985 7.980 2.834 1.00 0.00 C ATOM 754 O GLY A 48 6.899 9.192 2.644 1.00 0.00 O ATOM 0 H GLY A 48 7.247 5.343 4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.321 7.376 4.777 1.00 0.00 H new ATOM 0 HA3 GLY A 48 7.905 8.127 4.761 1.00 0.00 H new ATOM 758 N ALA A 49 6.845 7.083 1.862 1.00 0.00 N ATOM 759 CA ALA A 49 6.579 7.485 0.486 1.00 0.00 C ATOM 760 C ALA A 49 5.274 8.268 0.388 1.00 0.00 C ATOM 761 O ALA A 49 5.247 9.389 -0.119 1.00 0.00 O ATOM 762 CB ALA A 49 6.535 6.264 -0.420 1.00 0.00 C ATOM 0 H ALA A 49 6.911 6.075 2.002 1.00 0.00 H new ATOM 0 HA ALA A 49 7.389 8.137 0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.336 6.578 -1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.493 5.746 -0.379 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.745 5.592 -0.086 1.00 0.00 H new ATOM 768 N LEU A 50 4.195 7.670 0.882 1.00 0.00 N ATOM 769 CA LEU A 50 2.886 8.312 0.854 1.00 0.00 C ATOM 770 C LEU A 50 2.653 9.122 2.125 1.00 0.00 C ATOM 771 O LEU A 50 3.348 8.939 3.124 1.00 0.00 O ATOM 772 CB LEU A 50 1.784 7.261 0.694 1.00 0.00 C ATOM 773 CG LEU A 50 1.865 6.430 -0.587 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.374 5.012 -0.336 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.062 7.085 -1.700 1.00 0.00 C ATOM 0 H LEU A 50 4.201 6.742 1.306 1.00 0.00 H new ATOM 0 HA LEU A 50 2.857 8.991 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.819 6.587 1.550 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.817 7.763 0.723 1.00 0.00 H new ATOM 0 HG LEU A 50 2.908 6.381 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.439 4.436 -1.259 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.993 4.543 0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.338 5.040 0.002 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.131 6.479 -2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.018 7.166 -1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.460 8.080 -1.899 1.00 0.00 H new ATOM 787 N LYS A 51 1.674 10.020 2.080 1.00 0.00 N ATOM 788 CA LYS A 51 1.355 10.860 3.230 1.00 0.00 C ATOM 789 C LYS A 51 -0.056 10.579 3.736 1.00 0.00 C ATOM 790 O LYS A 51 -1.041 10.899 3.069 1.00 0.00 O ATOM 791 CB LYS A 51 1.493 12.339 2.860 1.00 0.00 C ATOM 792 CG LYS A 51 2.088 13.189 3.970 1.00 0.00 C ATOM 793 CD LYS A 51 1.859 14.671 3.717 1.00 0.00 C ATOM 794 CE LYS A 51 2.771 15.196 2.619 1.00 0.00 C ATOM 795 NZ LYS A 51 2.306 16.509 2.093 1.00 0.00 N ATOM 0 H LYS A 51 1.088 10.185 1.261 1.00 0.00 H new ATOM 0 HA LYS A 51 2.060 10.624 4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.118 12.426 1.972 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.511 12.733 2.598 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.642 12.908 4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.157 12.992 4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.819 14.837 3.438 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.035 15.230 4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.785 15.298 3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.813 14.473 1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.954 16.833 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.349 16.406 1.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.290 17.206 2.865 1.00 0.00 H new ATOM 809 N TYR A 52 -0.147 9.980 4.918 1.00 0.00 N ATOM 810 CA TYR A 52 -1.438 9.655 5.514 1.00 0.00 C ATOM 811 C TYR A 52 -2.262 10.918 5.755 1.00 0.00 C ATOM 812 O TYR A 52 -1.741 11.932 6.220 1.00 0.00 O ATOM 813 CB TYR A 52 -1.240 8.905 6.832 1.00 0.00 C ATOM 814 CG TYR A 52 -2.481 8.184 7.310 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.481 8.863 7.995 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.650 6.827 7.076 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.615 8.208 8.432 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.782 6.164 7.511 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.761 6.857 8.189 1.00 0.00 C ATOM 820 OH TYR A 52 -5.889 6.198 8.625 1.00 0.00 O ATOM 0 H TYR A 52 0.658 9.709 5.483 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.980 9.016 4.817 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.433 8.182 6.711 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.922 9.612 7.599 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.369 9.920 8.189 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.885 6.280 6.545 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.384 8.750 8.962 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.899 5.107 7.320 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.501 6.064 7.872 1.00 0.00 H new ATOM 830 N GLN A 53 -3.549 10.847 5.435 1.00 0.00 N ATOM 831 CA GLN A 53 -4.449 11.981 5.616 1.00 0.00 C ATOM 832 C GLN A 53 -5.693 11.569 6.398 1.00 0.00 C ATOM 833 O GLN A 53 -6.541 10.835 5.889 1.00 0.00 O ATOM 834 CB GLN A 53 -4.852 12.560 4.259 1.00 0.00 C ATOM 835 CG GLN A 53 -3.776 13.424 3.621 1.00 0.00 C ATOM 836 CD GLN A 53 -3.784 13.343 2.107 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.678 13.878 1.450 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.786 12.672 1.544 1.00 0.00 N ATOM 0 H GLN A 53 -3.994 10.015 5.048 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.921 12.745 6.186 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.097 11.741 3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.758 13.154 4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.919 14.461 3.926 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.799 13.114 3.992 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.066 12.244 2.127 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.739 12.584 0.529 1.00 0.00 H new ATOM 847 N GLU A 54 -5.795 12.045 7.634 1.00 0.00 N ATOM 848 CA GLU A 54 -6.934 11.725 8.491 1.00 0.00 C ATOM 849 C GLU A 54 -8.255 12.037 7.794 1.00 0.00 C ATOM 850 O GLU A 54 -9.256 11.350 8.002 1.00 0.00 O ATOM 851 CB GLU A 54 -6.843 12.505 9.807 1.00 0.00 C ATOM 852 CG GLU A 54 -6.240 11.703 10.948 1.00 0.00 C ATOM 853 CD GLU A 54 -5.242 12.506 11.761 1.00 0.00 C ATOM 854 OE1 GLU A 54 -4.137 12.775 11.246 1.00 0.00 O ATOM 855 OE2 GLU A 54 -5.567 12.864 12.911 1.00 0.00 O ATOM 0 H GLU A 54 -5.102 12.655 8.067 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.903 10.656 8.703 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.244 13.402 9.648 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.841 12.835 10.094 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.038 11.352 11.602 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.747 10.819 10.545 1.00 0.00 H new ATOM 862 N ASN A 55 -8.251 13.075 6.965 1.00 0.00 N ATOM 863 CA ASN A 55 -9.452 13.479 6.237 1.00 0.00 C ATOM 864 C ASN A 55 -10.000 12.322 5.409 1.00 0.00 C ATOM 865 O ASN A 55 -11.190 12.301 5.074 1.00 0.00 O ATOM 866 CB ASN A 55 -9.149 14.672 5.330 1.00 0.00 C ATOM 867 CG ASN A 55 -7.861 14.496 4.548 1.00 0.00 C ATOM 868 OD1 ASN A 55 -6.823 15.055 4.903 1.00 0.00 O ATOM 869 ND2 ASN A 55 -7.922 13.715 3.476 1.00 0.00 N ATOM 0 H ASN A 55 -7.431 13.653 6.779 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.207 13.771 6.967 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -9.976 14.814 4.634 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.082 15.576 5.935 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -7.088 13.559 2.911 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.803 13.271 3.218 1.00 0.00 H new ATOM 876 N ALA A 56 -9.150 11.359 5.081 1.00 0.00 N ATOM 877 CA ALA A 56 -9.564 10.204 4.294 1.00 0.00 C ATOM 878 C ALA A 56 -9.762 8.971 5.171 1.00 0.00 C ATOM 879 O ALA A 56 -9.817 7.846 4.671 1.00 0.00 O ATOM 880 CB ALA A 56 -8.539 9.917 3.206 1.00 0.00 C ATOM 0 H ALA A 56 -8.166 11.354 5.349 1.00 0.00 H new ATOM 0 HA ALA A 56 -10.522 10.440 3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.858 9.052 2.624 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.452 10.783 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.572 9.709 3.663 1.00 0.00 H new ATOM 886 N TYR A 57 -9.871 9.184 6.479 1.00 0.00 N ATOM 887 CA TYR A 57 -10.060 8.085 7.420 1.00 0.00 C ATOM 888 C TYR A 57 -10.790 8.560 8.669 1.00 0.00 C ATOM 889 O TYR A 57 -10.610 8.009 9.756 1.00 0.00 O ATOM 890 CB TYR A 57 -8.715 7.478 7.810 1.00 0.00 C ATOM 891 CG TYR A 57 -7.814 7.205 6.628 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.030 6.108 5.804 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.747 8.045 6.333 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.209 5.856 4.722 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.922 7.800 5.252 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.156 6.704 4.449 1.00 0.00 C ATOM 897 OH TYR A 57 -5.335 6.459 3.370 1.00 0.00 O ATOM 0 H TYR A 57 -9.832 10.107 6.911 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.666 7.324 6.929 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.206 8.154 8.497 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.888 6.546 8.348 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.853 5.441 6.013 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.559 8.904 6.960 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.391 4.998 4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.098 8.464 5.037 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.762 5.807 2.776 1.00 0.00 H new ATOM 907 N ARG A 58 -11.620 9.586 8.508 1.00 0.00 N ATOM 908 CA ARG A 58 -12.390 10.135 9.624 1.00 0.00 C ATOM 909 C ARG A 58 -13.880 10.182 9.294 1.00 0.00 C ATOM 910 O ARG A 58 -14.360 11.155 8.718 1.00 0.00 O ATOM 911 CB ARG A 58 -11.880 11.538 9.969 1.00 0.00 C ATOM 912 CG ARG A 58 -12.480 12.097 11.252 1.00 0.00 C ATOM 913 CD ARG A 58 -11.990 11.334 12.472 1.00 0.00 C ATOM 914 NE ARG A 58 -13.060 11.099 13.437 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.850 10.786 14.714 1.00 0.00 C ATOM 916 NH1 ARG A 58 -11.610 10.671 15.184 1.00 0.00 N ATOM 917 NH2 ARG A 58 -13.880 10.589 15.524 1.00 0.00 N ATOM 0 H ARG A 58 -11.778 10.055 7.616 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.257 9.482 10.486 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.795 11.509 10.066 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.109 12.213 9.145 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.217 13.150 11.350 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -13.567 12.044 11.200 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -11.570 10.379 12.157 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.187 11.894 12.951 1.00 0.00 H new ATOM 0 HE ARG A 58 -14.024 11.179 13.114 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.814 10.823 14.565 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.456 10.431 16.163 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -14.832 10.677 15.169 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.721 10.349 16.503 1.00 0.00 H new ATOM 931 N GLN A 59 -14.590 9.126 9.665 1.00 0.00 N ATOM 932 CA GLN A 59 -16.030 9.048 9.409 1.00 0.00 C ATOM 933 C GLN A 59 -16.700 8.068 10.367 1.00 0.00 C ATOM 934 O GLN A 59 -16.040 7.211 10.956 1.00 0.00 O ATOM 935 CB GLN A 59 -16.290 8.623 7.963 1.00 0.00 C ATOM 936 CG GLN A 59 -15.590 7.332 7.571 1.00 0.00 C ATOM 937 CD GLN A 59 -16.270 6.627 6.415 1.00 0.00 C ATOM 938 OE1 GLN A 59 -15.660 6.394 5.370 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.540 6.282 6.596 1.00 0.00 N ATOM 0 H GLN A 59 -14.200 8.313 10.142 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.457 10.038 9.572 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -17.363 8.503 7.816 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.964 9.420 7.295 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -14.557 7.551 7.301 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -15.560 6.664 8.432 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -18.006 6.495 7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -18.050 5.804 5.853 1.00 0.00 H new ATOM 948 N ALA A 60 -18.010 8.198 10.514 1.00 0.00 N ATOM 949 CA ALA A 60 -18.770 7.323 11.399 1.00 0.00 C ATOM 950 C ALA A 60 -19.550 6.284 10.604 1.00 0.00 C ATOM 951 O ALA A 60 -19.580 6.319 9.374 1.00 0.00 O ATOM 952 CB ALA A 60 -19.710 8.143 12.269 1.00 0.00 C ATOM 0 H ALA A 60 -18.571 8.901 10.032 1.00 0.00 H new ATOM 0 HA ALA A 60 -18.066 6.795 12.042 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -20.272 7.478 12.925 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -19.131 8.843 12.871 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -20.402 8.697 11.635 1.00 0.00 H new ATOM 958 N ALA A 61 -20.190 5.359 11.315 1.00 0.00 N ATOM 959 CA ALA A 61 -20.970 4.308 10.676 1.00 0.00 C ATOM 960 C ALA A 61 -22.400 4.776 10.407 1.00 0.00 C ATOM 961 O ALA A 61 -22.970 4.373 9.371 1.00 0.00 O ATOM 962 CB ALA A 61 -20.980 3.057 11.540 1.00 0.00 C ATOM 963 OXT ALA A 61 -22.940 5.542 11.236 1.00 0.00 O ATOM 0 H ALA A 61 -20.182 5.318 12.334 1.00 0.00 H new ATOM 0 HA ALA A 61 -20.502 4.072 9.720 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -21.567 2.281 11.049 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -19.958 2.705 11.682 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -21.422 3.288 12.509 1.00 0.00 H new TER 969 ALA A 61