USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 427 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 Single : A 1 ALA N :NH3+ -113:sc= 0.379 (180deg=-2.26!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.498 K(o=0.5,f=-8.2!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -140:sc= -0.233 USER MOD Single : A 17 GLN : amide:sc= -0.958 K(o=-0.96,f=-3!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 23:sc= 1.1 USER MOD Single : A 26 TYR OH : rot 165:sc= 0 USER MOD Single : B 2 THR OG1 : rot 180:sc= 0 USER MOD Single : B 5 MET CE :methyl -163:sc= -0.0614 (180deg=-0.482) USER MOD Single : B 8 LYS NZ :NH3+ -99:sc= 0.957 (180deg=-1.16) USER MOD Single : B 12 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-0.17) USER MOD Single : B 13 HIS : no HE2:sc= 0.54 K(o=0.54,f=-3.3!) USER MOD Single : B 28 SER OG : rot -0:sc= 1.17 USER MOD Single : B 29 THR OG1 : rot -125:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO B 1 7.863 -17.089 -12.040 1.00 0.00 N ATOM 2 CA PRO B 1 7.925 -15.651 -11.691 1.00 0.00 C ATOM 3 C PRO B 1 7.636 -15.462 -10.212 1.00 0.00 C ATOM 4 O PRO B 1 6.845 -16.208 -9.638 1.00 0.00 O ATOM 5 CB PRO B 1 6.893 -14.916 -12.539 1.00 0.00 C ATOM 6 CG PRO B 1 6.230 -15.993 -13.328 1.00 0.00 C ATOM 7 CD PRO B 1 7.193 -17.154 -13.348 1.00 0.00 C ATOM 0 H2 PRO B 1 7.344 -17.615 -11.336 1.00 0.00 H new ATOM 0 H3 PRO B 1 8.798 -17.495 -12.087 1.00 0.00 H new ATOM 0 HA PRO B 1 8.920 -15.252 -11.890 1.00 0.00 H new ATOM 0 HB2 PRO B 1 6.176 -14.380 -11.917 1.00 0.00 H new ATOM 0 HB3 PRO B 1 7.364 -14.179 -13.189 1.00 0.00 H new ATOM 0 HG2 PRO B 1 5.282 -16.281 -12.873 1.00 0.00 H new ATOM 0 HG3 PRO B 1 6.008 -15.654 -14.340 1.00 0.00 H new ATOM 0 HD2 PRO B 1 6.672 -18.102 -13.482 1.00 0.00 H new ATOM 0 HD3 PRO B 1 7.907 -17.065 -14.166 1.00 0.00 H new ATOM 17 N THR B 2 8.289 -14.485 -9.603 1.00 0.00 N ATOM 18 CA THR B 2 8.109 -14.206 -8.188 1.00 0.00 C ATOM 19 C THR B 2 6.739 -13.577 -7.931 1.00 0.00 C ATOM 20 O THR B 2 6.379 -12.587 -8.566 1.00 0.00 O ATOM 21 CB THR B 2 9.214 -13.256 -7.691 1.00 0.00 C ATOM 22 OG1 THR B 2 10.480 -13.685 -8.210 1.00 0.00 O ATOM 23 CG2 THR B 2 9.270 -13.225 -6.169 1.00 0.00 C ATOM 0 H THR B 2 8.953 -13.868 -10.071 1.00 0.00 H new ATOM 0 HA THR B 2 8.170 -15.149 -7.644 1.00 0.00 H new ATOM 0 HB THR B 2 8.987 -12.250 -8.044 1.00 0.00 H new ATOM 0 HG1 THR B 2 11.184 -13.080 -7.896 1.00 0.00 H new ATOM 0 HG21 THR B 2 10.060 -12.546 -5.848 1.00 0.00 H new ATOM 0 HG22 THR B 2 8.313 -12.881 -5.777 1.00 0.00 H new ATOM 0 HG23 THR B 2 9.477 -14.227 -5.792 1.00 0.00 H new ATOM 31 N PRO B 3 5.957 -14.149 -7.002 1.00 0.00 N ATOM 32 CA PRO B 3 4.628 -13.634 -6.670 1.00 0.00 C ATOM 33 C PRO B 3 4.704 -12.310 -5.914 1.00 0.00 C ATOM 34 O PRO B 3 5.509 -12.154 -4.993 1.00 0.00 O ATOM 35 CB PRO B 3 4.030 -14.729 -5.783 1.00 0.00 C ATOM 36 CG PRO B 3 5.206 -15.419 -5.183 1.00 0.00 C ATOM 37 CD PRO B 3 6.306 -15.341 -6.206 1.00 0.00 C ATOM 0 HA PRO B 3 4.033 -13.424 -7.559 1.00 0.00 H new ATOM 0 HB2 PRO B 3 3.385 -14.306 -5.013 1.00 0.00 H new ATOM 0 HB3 PRO B 3 3.421 -15.420 -6.365 1.00 0.00 H new ATOM 0 HG2 PRO B 3 5.506 -14.938 -4.252 1.00 0.00 H new ATOM 0 HG3 PRO B 3 4.969 -16.456 -4.945 1.00 0.00 H new ATOM 0 HD2 PRO B 3 7.284 -15.237 -5.736 1.00 0.00 H new ATOM 0 HD3 PRO B 3 6.343 -16.238 -6.824 1.00 0.00 H new ATOM 45 N GLU B 4 3.868 -11.360 -6.310 1.00 0.00 N ATOM 46 CA GLU B 4 3.846 -10.055 -5.670 1.00 0.00 C ATOM 47 C GLU B 4 3.301 -10.148 -4.247 1.00 0.00 C ATOM 48 O GLU B 4 2.272 -10.776 -3.997 1.00 0.00 O ATOM 49 CB GLU B 4 3.017 -9.061 -6.487 1.00 0.00 C ATOM 50 CG GLU B 4 1.686 -9.615 -6.967 1.00 0.00 C ATOM 51 CD GLU B 4 0.612 -8.552 -7.053 1.00 0.00 C ATOM 52 OE1 GLU B 4 0.853 -7.496 -7.676 1.00 0.00 O ATOM 53 OE2 GLU B 4 -0.475 -8.766 -6.490 1.00 0.00 O ATOM 0 H GLU B 4 3.197 -11.470 -7.071 1.00 0.00 H new ATOM 0 HA GLU B 4 4.874 -9.695 -5.621 1.00 0.00 H new ATOM 0 HB2 GLU B 4 2.833 -8.173 -5.882 1.00 0.00 H new ATOM 0 HB3 GLU B 4 3.599 -8.742 -7.351 1.00 0.00 H new ATOM 0 HG2 GLU B 4 1.819 -10.072 -7.947 1.00 0.00 H new ATOM 0 HG3 GLU B 4 1.359 -10.403 -6.289 1.00 0.00 H new ATOM 60 N MET B 5 4.005 -9.517 -3.318 1.00 0.00 N ATOM 61 CA MET B 5 3.613 -9.513 -1.915 1.00 0.00 C ATOM 62 C MET B 5 2.497 -8.494 -1.669 1.00 0.00 C ATOM 63 O MET B 5 2.707 -7.465 -1.017 1.00 0.00 O ATOM 64 CB MET B 5 4.828 -9.198 -1.033 1.00 0.00 C ATOM 65 CG MET B 5 4.555 -9.306 0.461 1.00 0.00 C ATOM 66 SD MET B 5 5.980 -8.825 1.458 1.00 0.00 S ATOM 67 CE MET B 5 7.167 -10.082 0.987 1.00 0.00 C ATOM 0 H MET B 5 4.860 -8.996 -3.514 1.00 0.00 H new ATOM 0 HA MET B 5 3.235 -10.502 -1.656 1.00 0.00 H new ATOM 0 HB2 MET B 5 5.639 -9.878 -1.294 1.00 0.00 H new ATOM 0 HB3 MET B 5 5.174 -8.189 -1.256 1.00 0.00 H new ATOM 0 HG2 MET B 5 3.705 -8.674 0.719 1.00 0.00 H new ATOM 0 HG3 MET B 5 4.275 -10.331 0.703 1.00 0.00 H new ATOM 0 HE1 MET B 5 7.975 -10.112 1.718 1.00 0.00 H new ATOM 0 HE2 MET B 5 6.674 -11.053 0.951 1.00 0.00 H new ATOM 0 HE3 MET B 5 7.576 -9.846 0.004 1.00 0.00 H new ATOM 77 N ARG B 6 1.314 -8.769 -2.206 1.00 0.00 N ATOM 78 CA ARG B 6 0.181 -7.873 -2.038 1.00 0.00 C ATOM 79 C ARG B 6 -0.390 -8.027 -0.633 1.00 0.00 C ATOM 80 O ARG B 6 -0.821 -9.110 -0.243 1.00 0.00 O ATOM 81 CB ARG B 6 -0.886 -8.143 -3.106 1.00 0.00 C ATOM 82 CG ARG B 6 -1.983 -7.090 -3.152 1.00 0.00 C ATOM 83 CD ARG B 6 -2.748 -7.129 -4.467 1.00 0.00 C ATOM 84 NE ARG B 6 -1.890 -6.809 -5.609 1.00 0.00 N ATOM 85 CZ ARG B 6 -1.615 -5.576 -6.047 1.00 0.00 C ATOM 86 NH1 ARG B 6 -2.202 -4.510 -5.510 1.00 0.00 N ATOM 87 NH2 ARG B 6 -0.752 -5.413 -7.041 1.00 0.00 N ATOM 0 H ARG B 6 1.117 -9.603 -2.759 1.00 0.00 H new ATOM 0 HA ARG B 6 0.517 -6.844 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG B 6 -0.405 -8.197 -4.083 1.00 0.00 H new ATOM 0 HB3 ARG B 6 -1.337 -9.117 -2.919 1.00 0.00 H new ATOM 0 HG2 ARG B 6 -2.674 -7.249 -2.324 1.00 0.00 H new ATOM 0 HG3 ARG B 6 -1.544 -6.102 -3.016 1.00 0.00 H new ATOM 0 HD2 ARG B 6 -3.181 -8.120 -4.605 1.00 0.00 H new ATOM 0 HD3 ARG B 6 -3.576 -6.422 -4.426 1.00 0.00 H new ATOM 0 HE ARG B 6 -1.468 -7.590 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG B 6 -2.874 -4.626 -4.751 1.00 0.00 H new ATOM 0 HH12 ARG B 6 -1.980 -3.577 -5.857 1.00 0.00 H new ATOM 0 HH21 ARG B 6 -0.304 -6.225 -7.465 1.00 0.00 H new ATOM 0 HH22 ARG B 6 -0.537 -4.476 -7.381 1.00 0.00 H new ATOM 101 N GLU B 7 -0.362 -6.943 0.129 1.00 0.00 N ATOM 102 CA GLU B 7 -0.841 -6.956 1.499 1.00 0.00 C ATOM 103 C GLU B 7 -1.978 -5.961 1.684 1.00 0.00 C ATOM 104 O GLU B 7 -1.973 -4.881 1.086 1.00 0.00 O ATOM 105 CB GLU B 7 0.315 -6.606 2.449 1.00 0.00 C ATOM 106 CG GLU B 7 -0.061 -6.597 3.925 1.00 0.00 C ATOM 107 CD GLU B 7 1.064 -6.091 4.810 1.00 0.00 C ATOM 108 OE1 GLU B 7 2.168 -6.662 4.758 1.00 0.00 O ATOM 109 OE2 GLU B 7 0.852 -5.114 5.558 1.00 0.00 O ATOM 0 H GLU B 7 -0.009 -6.038 -0.184 1.00 0.00 H new ATOM 0 HA GLU B 7 -1.217 -7.953 1.728 1.00 0.00 H new ATOM 0 HB2 GLU B 7 1.123 -7.322 2.297 1.00 0.00 H new ATOM 0 HB3 GLU B 7 0.705 -5.624 2.180 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -0.941 -5.970 4.068 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -0.335 -7.606 4.233 1.00 0.00 H new ATOM 116 N LYS B 8 -2.933 -6.319 2.530 1.00 0.00 N ATOM 117 CA LYS B 8 -4.052 -5.439 2.828 1.00 0.00 C ATOM 118 C LYS B 8 -3.522 -4.295 3.680 1.00 0.00 C ATOM 119 O LYS B 8 -3.307 -4.444 4.889 1.00 0.00 O ATOM 120 CB LYS B 8 -5.161 -6.197 3.562 1.00 0.00 C ATOM 121 CG LYS B 8 -5.711 -7.374 2.771 1.00 0.00 C ATOM 122 CD LYS B 8 -6.906 -8.015 3.463 1.00 0.00 C ATOM 123 CE LYS B 8 -8.050 -7.028 3.634 1.00 0.00 C ATOM 124 NZ LYS B 8 -8.424 -6.380 2.349 1.00 0.00 N ATOM 0 H LYS B 8 -2.955 -7.212 3.022 1.00 0.00 H new ATOM 0 HA LYS B 8 -4.487 -5.054 1.906 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -4.775 -6.558 4.516 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -5.975 -5.508 3.787 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -6.005 -7.037 1.777 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -4.927 -8.119 2.637 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.248 -8.871 2.882 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.602 -8.393 4.439 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -8.917 -7.546 4.045 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -7.764 -6.263 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -7.983 -5.440 2.293 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.093 -6.965 1.556 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -9.458 -6.281 2.298 1.00 0.00 H new ATOM 138 N LEU B 9 -3.248 -3.180 3.029 1.00 0.00 N ATOM 139 CA LEU B 9 -2.665 -2.025 3.689 1.00 0.00 C ATOM 140 C LEU B 9 -3.660 -1.209 4.500 1.00 0.00 C ATOM 141 O LEU B 9 -3.833 -0.013 4.274 1.00 0.00 O ATOM 142 CB LEU B 9 -1.954 -1.139 2.675 1.00 0.00 C ATOM 143 CG LEU B 9 -0.802 -1.807 1.922 1.00 0.00 C ATOM 144 CD1 LEU B 9 -0.024 -0.765 1.146 1.00 0.00 C ATOM 145 CD2 LEU B 9 0.119 -2.559 2.876 1.00 0.00 C ATOM 0 H LEU B 9 -3.422 -3.049 2.033 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.946 -2.420 4.406 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -2.686 -0.786 1.948 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -1.568 -0.260 3.192 1.00 0.00 H new ATOM 0 HG LEU B 9 -1.222 -2.533 1.226 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.795 -1.246 0.612 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.685 -0.275 0.431 1.00 0.00 H new ATOM 0 HD13 LEU B 9 0.379 -0.023 1.836 1.00 0.00 H new ATOM 0 HD21 LEU B 9 0.928 -3.023 2.311 1.00 0.00 H new ATOM 0 HD22 LEU B 9 0.537 -1.863 3.603 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -0.448 -3.330 3.397 1.00 0.00 H new ATOM 157 N CYS B 10 -4.282 -1.847 5.470 1.00 0.00 N ATOM 158 CA CYS B 10 -5.215 -1.162 6.339 1.00 0.00 C ATOM 159 C CYS B 10 -4.449 -0.410 7.424 1.00 0.00 C ATOM 160 O CYS B 10 -3.668 -1.008 8.173 1.00 0.00 O ATOM 161 CB CYS B 10 -6.189 -2.155 6.971 1.00 0.00 C ATOM 162 SG CYS B 10 -7.376 -2.859 5.788 1.00 0.00 S ATOM 0 H CYS B 10 -4.158 -2.838 5.676 1.00 0.00 H new ATOM 0 HA CYS B 10 -5.790 -0.450 5.747 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.623 -2.965 7.431 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.737 -1.656 7.770 1.00 0.00 H new ATOM 167 N GLY B 11 -4.668 0.896 7.500 1.00 0.00 N ATOM 168 CA GLY B 11 -3.998 1.712 8.496 1.00 0.00 C ATOM 169 C GLY B 11 -2.487 1.745 8.338 1.00 0.00 C ATOM 170 O GLY B 11 -1.967 2.130 7.290 1.00 0.00 O ATOM 0 H GLY B 11 -5.301 1.408 6.886 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -4.383 2.730 8.439 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -4.243 1.334 9.488 1.00 0.00 H new ATOM 174 N HIS B 12 -1.788 1.355 9.404 1.00 0.00 N ATOM 175 CA HIS B 12 -0.323 1.348 9.438 1.00 0.00 C ATOM 176 C HIS B 12 0.290 0.574 8.273 1.00 0.00 C ATOM 177 O HIS B 12 1.389 0.893 7.832 1.00 0.00 O ATOM 178 CB HIS B 12 0.175 0.741 10.759 1.00 0.00 C ATOM 179 CG HIS B 12 1.667 0.827 10.952 1.00 0.00 C ATOM 180 ND1 HIS B 12 2.341 0.113 11.918 1.00 0.00 N ATOM 181 CD2 HIS B 12 2.618 1.536 10.288 1.00 0.00 C ATOM 182 CE1 HIS B 12 3.633 0.375 11.836 1.00 0.00 C ATOM 183 NE2 HIS B 12 3.827 1.238 10.858 1.00 0.00 N ATOM 0 H HIS B 12 -2.221 1.034 10.270 1.00 0.00 H new ATOM 0 HA HIS B 12 -0.005 2.387 9.353 1.00 0.00 H new ATOM 0 HB2 HIS B 12 -0.318 1.249 11.588 1.00 0.00 H new ATOM 0 HB3 HIS B 12 -0.126 -0.306 10.802 1.00 0.00 H new ATOM 0 HD2 HIS B 12 2.451 2.211 9.462 1.00 0.00 H new ATOM 0 HE1 HIS B 12 4.402 -0.047 12.465 1.00 0.00 H new ATOM 0 HE2 HIS B 12 4.729 1.620 10.573 1.00 0.00 H new ATOM 192 N HIS B 13 -0.395 -0.448 7.793 1.00 0.00 N ATOM 193 CA HIS B 13 0.135 -1.249 6.694 1.00 0.00 C ATOM 194 C HIS B 13 0.450 -0.381 5.478 1.00 0.00 C ATOM 195 O HIS B 13 1.508 -0.524 4.866 1.00 0.00 O ATOM 196 CB HIS B 13 -0.828 -2.371 6.321 1.00 0.00 C ATOM 197 CG HIS B 13 -0.845 -3.500 7.301 1.00 0.00 C ATOM 198 ND1 HIS B 13 -1.738 -4.543 7.229 1.00 0.00 N ATOM 199 CD2 HIS B 13 -0.054 -3.758 8.370 1.00 0.00 C ATOM 200 CE1 HIS B 13 -1.502 -5.389 8.213 1.00 0.00 C ATOM 201 NE2 HIS B 13 -0.481 -4.940 8.922 1.00 0.00 N ATOM 0 H HIS B 13 -1.308 -0.744 8.138 1.00 0.00 H new ATOM 0 HA HIS B 13 1.067 -1.700 7.035 1.00 0.00 H new ATOM 0 HB2 HIS B 13 -1.834 -1.961 6.236 1.00 0.00 H new ATOM 0 HB3 HIS B 13 -0.557 -2.758 5.339 1.00 0.00 H new ATOM 0 HD1 HIS B 13 -2.469 -4.646 6.525 1.00 0.00 H new ATOM 0 HD2 HIS B 13 0.763 -3.146 8.723 1.00 0.00 H new ATOM 0 HE1 HIS B 13 -2.052 -6.298 8.407 1.00 0.00 H new ATOM 210 N PHE B 14 -0.451 0.539 5.152 1.00 0.00 N ATOM 211 CA PHE B 14 -0.237 1.440 4.026 1.00 0.00 C ATOM 212 C PHE B 14 1.006 2.282 4.273 1.00 0.00 C ATOM 213 O PHE B 14 1.854 2.442 3.395 1.00 0.00 O ATOM 214 CB PHE B 14 -1.455 2.349 3.828 1.00 0.00 C ATOM 215 CG PHE B 14 -1.313 3.305 2.678 1.00 0.00 C ATOM 216 CD1 PHE B 14 -1.104 2.837 1.390 1.00 0.00 C ATOM 217 CD2 PHE B 14 -1.383 4.673 2.886 1.00 0.00 C ATOM 218 CE1 PHE B 14 -0.967 3.715 0.333 1.00 0.00 C ATOM 219 CE2 PHE B 14 -1.247 5.556 1.832 1.00 0.00 C ATOM 220 CZ PHE B 14 -1.039 5.077 0.554 1.00 0.00 C ATOM 0 H PHE B 14 -1.331 0.680 5.648 1.00 0.00 H new ATOM 0 HA PHE B 14 -0.097 0.847 3.122 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -2.337 1.730 3.668 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -1.626 2.917 4.742 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -1.048 1.773 1.211 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -1.546 5.054 3.884 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.804 3.337 -0.666 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -1.303 6.620 2.008 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.933 5.765 -0.271 1.00 0.00 H new ATOM 230 N VAL B 15 1.097 2.804 5.487 1.00 0.00 N ATOM 231 CA VAL B 15 2.217 3.635 5.898 1.00 0.00 C ATOM 232 C VAL B 15 3.541 2.878 5.809 1.00 0.00 C ATOM 233 O VAL B 15 4.514 3.379 5.258 1.00 0.00 O ATOM 234 CB VAL B 15 2.034 4.134 7.349 1.00 0.00 C ATOM 235 CG1 VAL B 15 3.112 5.141 7.720 1.00 0.00 C ATOM 236 CG2 VAL B 15 0.648 4.730 7.547 1.00 0.00 C ATOM 0 H VAL B 15 0.396 2.663 6.214 1.00 0.00 H new ATOM 0 HA VAL B 15 2.242 4.484 5.215 1.00 0.00 H new ATOM 0 HB VAL B 15 2.132 3.275 8.013 1.00 0.00 H new ATOM 0 HG11 VAL B 15 2.960 5.476 8.746 1.00 0.00 H new ATOM 0 HG12 VAL B 15 4.093 4.673 7.633 1.00 0.00 H new ATOM 0 HG13 VAL B 15 3.057 5.997 7.047 1.00 0.00 H new ATOM 0 HG21 VAL B 15 0.543 5.074 8.576 1.00 0.00 H new ATOM 0 HG22 VAL B 15 0.513 5.572 6.868 1.00 0.00 H new ATOM 0 HG23 VAL B 15 -0.107 3.972 7.339 1.00 0.00 H new ATOM 246 N ARG B 16 3.580 1.674 6.372 1.00 0.00 N ATOM 247 CA ARG B 16 4.804 0.879 6.371 1.00 0.00 C ATOM 248 C ARG B 16 5.264 0.559 4.950 1.00 0.00 C ATOM 249 O ARG B 16 6.455 0.638 4.651 1.00 0.00 O ATOM 250 CB ARG B 16 4.637 -0.422 7.181 1.00 0.00 C ATOM 251 CG ARG B 16 3.815 -1.494 6.481 1.00 0.00 C ATOM 252 CD ARG B 16 4.236 -2.897 6.900 1.00 0.00 C ATOM 253 NE ARG B 16 3.852 -3.918 5.917 1.00 0.00 N ATOM 254 CZ ARG B 16 4.418 -4.066 4.711 1.00 0.00 C ATOM 255 NH1 ARG B 16 5.364 -3.228 4.293 1.00 0.00 N ATOM 256 NH2 ARG B 16 4.038 -5.062 3.924 1.00 0.00 N ATOM 0 H ARG B 16 2.785 1.230 6.831 1.00 0.00 H new ATOM 0 HA ARG B 16 5.572 1.484 6.852 1.00 0.00 H new ATOM 0 HB2 ARG B 16 5.624 -0.826 7.405 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.166 -0.184 8.135 1.00 0.00 H new ATOM 0 HG2 ARG B 16 2.759 -1.349 6.709 1.00 0.00 H new ATOM 0 HG3 ARG B 16 3.925 -1.389 5.402 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.317 -2.921 7.041 1.00 0.00 H new ATOM 0 HD3 ARG B 16 3.784 -3.136 7.862 1.00 0.00 H new ATOM 0 HE ARG B 16 3.101 -4.560 6.170 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.667 -2.461 4.893 1.00 0.00 H new ATOM 0 HH12 ARG B 16 5.786 -3.353 3.373 1.00 0.00 H new ATOM 0 HH21 ARG B 16 3.317 -5.713 4.237 1.00 0.00 H new ATOM 0 HH22 ARG B 16 4.466 -5.178 3.006 1.00 0.00 H new ATOM 270 N ALA B 17 4.329 0.187 4.084 1.00 0.00 N ATOM 271 CA ALA B 17 4.668 -0.156 2.712 1.00 0.00 C ATOM 272 C ALA B 17 5.176 1.055 1.946 1.00 0.00 C ATOM 273 O ALA B 17 6.234 1.008 1.326 1.00 0.00 O ATOM 274 CB ALA B 17 3.470 -0.769 2.008 1.00 0.00 C ATOM 0 H ALA B 17 3.336 0.116 4.307 1.00 0.00 H new ATOM 0 HA ALA B 17 5.472 -0.891 2.740 1.00 0.00 H new ATOM 0 HB1 ALA B 17 3.740 -1.020 0.982 1.00 0.00 H new ATOM 0 HB2 ALA B 17 3.162 -1.673 2.534 1.00 0.00 H new ATOM 0 HB3 ALA B 17 2.647 -0.055 2.002 1.00 0.00 H new ATOM 280 N LEU B 18 4.415 2.132 1.998 1.00 0.00 N ATOM 281 CA LEU B 18 4.771 3.361 1.301 1.00 0.00 C ATOM 282 C LEU B 18 6.109 3.919 1.786 1.00 0.00 C ATOM 283 O LEU B 18 7.015 4.167 0.987 1.00 0.00 O ATOM 284 CB LEU B 18 3.669 4.406 1.501 1.00 0.00 C ATOM 285 CG LEU B 18 3.812 5.680 0.666 1.00 0.00 C ATOM 286 CD1 LEU B 18 3.604 5.378 -0.809 1.00 0.00 C ATOM 287 CD2 LEU B 18 2.827 6.737 1.141 1.00 0.00 C ATOM 0 H LEU B 18 3.539 2.184 2.519 1.00 0.00 H new ATOM 0 HA LEU B 18 4.872 3.128 0.241 1.00 0.00 H new ATOM 0 HB2 LEU B 18 2.709 3.946 1.268 1.00 0.00 H new ATOM 0 HB3 LEU B 18 3.642 4.684 2.555 1.00 0.00 H new ATOM 0 HG LEU B 18 4.823 6.067 0.795 1.00 0.00 H new ATOM 0 HD11 LEU B 18 3.710 6.296 -1.387 1.00 0.00 H new ATOM 0 HD12 LEU B 18 4.348 4.653 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU B 18 2.605 4.968 -0.959 1.00 0.00 H new ATOM 0 HD21 LEU B 18 2.941 7.638 0.538 1.00 0.00 H new ATOM 0 HD22 LEU B 18 1.810 6.358 1.040 1.00 0.00 H new ATOM 0 HD23 LEU B 18 3.024 6.974 2.187 1.00 0.00 H new ATOM 299 N VAL B 19 6.221 4.126 3.093 1.00 0.00 N ATOM 300 CA VAL B 19 7.433 4.681 3.685 1.00 0.00 C ATOM 301 C VAL B 19 8.667 3.818 3.424 1.00 0.00 C ATOM 302 O VAL B 19 9.727 4.343 3.090 1.00 0.00 O ATOM 303 CB VAL B 19 7.268 4.896 5.209 1.00 0.00 C ATOM 304 CG1 VAL B 19 8.578 5.343 5.847 1.00 0.00 C ATOM 305 CG2 VAL B 19 6.174 5.917 5.487 1.00 0.00 C ATOM 0 H VAL B 19 5.484 3.917 3.766 1.00 0.00 H new ATOM 0 HA VAL B 19 7.588 5.644 3.198 1.00 0.00 H new ATOM 0 HB VAL B 19 6.982 3.942 5.652 1.00 0.00 H new ATOM 0 HG11 VAL B 19 8.431 5.486 6.918 1.00 0.00 H new ATOM 0 HG12 VAL B 19 9.341 4.581 5.684 1.00 0.00 H new ATOM 0 HG13 VAL B 19 8.900 6.282 5.396 1.00 0.00 H new ATOM 0 HG21 VAL B 19 6.071 6.056 6.563 1.00 0.00 H new ATOM 0 HG22 VAL B 19 6.436 6.867 5.022 1.00 0.00 H new ATOM 0 HG23 VAL B 19 5.230 5.560 5.076 1.00 0.00 H new ATOM 315 N ARG B 20 8.548 2.509 3.601 1.00 0.00 N ATOM 316 CA ARG B 20 9.691 1.623 3.412 1.00 0.00 C ATOM 317 C ARG B 20 10.085 1.463 1.956 1.00 0.00 C ATOM 318 O ARG B 20 11.241 1.660 1.591 1.00 0.00 O ATOM 319 CB ARG B 20 9.396 0.239 3.967 1.00 0.00 C ATOM 320 CG ARG B 20 10.651 -0.589 4.184 1.00 0.00 C ATOM 321 CD ARG B 20 11.654 0.145 5.064 1.00 0.00 C ATOM 322 NE ARG B 20 12.994 -0.442 4.987 1.00 0.00 N ATOM 323 CZ ARG B 20 13.823 -0.295 3.946 1.00 0.00 C ATOM 324 NH1 ARG B 20 13.492 0.487 2.918 1.00 0.00 N ATOM 325 NH2 ARG B 20 15.000 -0.913 3.944 1.00 0.00 N ATOM 0 H ARG B 20 7.683 2.041 3.872 1.00 0.00 H new ATOM 0 HA ARG B 20 10.517 2.093 3.947 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.864 0.338 4.913 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.733 -0.288 3.282 1.00 0.00 H new ATOM 0 HG2 ARG B 20 10.386 -1.540 4.646 1.00 0.00 H new ATOM 0 HG3 ARG B 20 11.108 -0.819 3.222 1.00 0.00 H new ATOM 0 HD2 ARG B 20 11.700 1.192 4.763 1.00 0.00 H new ATOM 0 HD3 ARG B 20 11.310 0.125 6.098 1.00 0.00 H new ATOM 0 HE ARG B 20 13.317 -0.999 5.778 1.00 0.00 H new ATOM 0 HH11 ARG B 20 12.599 0.981 2.919 1.00 0.00 H new ATOM 0 HH12 ARG B 20 14.131 0.592 2.130 1.00 0.00 H new ATOM 0 HH21 ARG B 20 15.270 -1.498 4.735 1.00 0.00 H new ATOM 0 HH22 ARG B 20 15.633 -0.802 3.152 1.00 0.00 H new ATOM 339 N VAL B 21 9.130 1.039 1.155 1.00 0.00 N ATOM 340 CA VAL B 21 9.375 0.774 -0.262 1.00 0.00 C ATOM 341 C VAL B 21 9.817 2.014 -1.041 1.00 0.00 C ATOM 342 O VAL B 21 10.760 1.943 -1.829 1.00 0.00 O ATOM 343 CB VAL B 21 8.138 0.150 -0.940 1.00 0.00 C ATOM 344 CG1 VAL B 21 8.396 -0.094 -2.418 1.00 0.00 C ATOM 345 CG2 VAL B 21 7.755 -1.151 -0.250 1.00 0.00 C ATOM 0 H VAL B 21 8.170 0.868 1.455 1.00 0.00 H new ATOM 0 HA VAL B 21 10.200 0.062 -0.287 1.00 0.00 H new ATOM 0 HB VAL B 21 7.310 0.853 -0.849 1.00 0.00 H new ATOM 0 HG11 VAL B 21 7.509 -0.534 -2.874 1.00 0.00 H new ATOM 0 HG12 VAL B 21 8.625 0.852 -2.909 1.00 0.00 H new ATOM 0 HG13 VAL B 21 9.239 -0.775 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL B 21 6.880 -1.579 -0.740 1.00 0.00 H new ATOM 0 HG22 VAL B 21 8.586 -1.854 -0.312 1.00 0.00 H new ATOM 0 HG23 VAL B 21 7.524 -0.953 0.797 1.00 0.00 H new ATOM 355 N CYS B 22 9.142 3.139 -0.847 1.00 0.00 N ATOM 356 CA CYS B 22 9.495 4.354 -1.576 1.00 0.00 C ATOM 357 C CYS B 22 10.814 4.958 -1.092 1.00 0.00 C ATOM 358 O CYS B 22 11.463 5.702 -1.826 1.00 0.00 O ATOM 359 CB CYS B 22 8.369 5.384 -1.492 1.00 0.00 C ATOM 360 SG CYS B 22 6.818 4.832 -2.275 1.00 0.00 S ATOM 0 H CYS B 22 8.358 3.238 -0.202 1.00 0.00 H new ATOM 0 HA CYS B 22 9.634 4.070 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS B 22 8.176 5.615 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.697 6.309 -1.967 1.00 0.00 H new ATOM 365 N GLY B 23 11.210 4.651 0.139 1.00 0.00 N ATOM 366 CA GLY B 23 12.450 5.193 0.658 1.00 0.00 C ATOM 367 C GLY B 23 12.582 5.031 2.156 1.00 0.00 C ATOM 368 O GLY B 23 12.887 3.942 2.650 1.00 0.00 O ATOM 0 H GLY B 23 10.700 4.043 0.780 1.00 0.00 H new ATOM 0 HA2 GLY B 23 13.289 4.699 0.169 1.00 0.00 H new ATOM 0 HA3 GLY B 23 12.512 6.251 0.405 1.00 0.00 H new ATOM 372 N GLY B 24 12.355 6.118 2.880 1.00 0.00 N ATOM 373 CA GLY B 24 12.454 6.087 4.323 1.00 0.00 C ATOM 374 C GLY B 24 12.106 7.423 4.952 1.00 0.00 C ATOM 375 O GLY B 24 10.932 7.738 5.123 1.00 0.00 O ATOM 0 H GLY B 24 12.103 7.026 2.489 1.00 0.00 H new ATOM 0 HA2 GLY B 24 11.787 5.319 4.714 1.00 0.00 H new ATOM 0 HA3 GLY B 24 13.467 5.806 4.610 1.00 0.00 H new ATOM 379 N PRO B 25 13.119 8.228 5.311 1.00 0.00 N ATOM 380 CA PRO B 25 12.918 9.544 5.939 1.00 0.00 C ATOM 381 C PRO B 25 12.131 10.514 5.057 1.00 0.00 C ATOM 382 O PRO B 25 11.402 11.368 5.557 1.00 0.00 O ATOM 383 CB PRO B 25 14.344 10.067 6.156 1.00 0.00 C ATOM 384 CG PRO B 25 15.213 8.858 6.106 1.00 0.00 C ATOM 385 CD PRO B 25 14.547 7.916 5.146 1.00 0.00 C ATOM 0 HA PRO B 25 12.333 9.458 6.854 1.00 0.00 H new ATOM 0 HB2 PRO B 25 14.622 10.785 5.384 1.00 0.00 H new ATOM 0 HB3 PRO B 25 14.435 10.578 7.114 1.00 0.00 H new ATOM 0 HG2 PRO B 25 16.218 9.113 5.770 1.00 0.00 H new ATOM 0 HG3 PRO B 25 15.311 8.406 7.093 1.00 0.00 H new ATOM 0 HD2 PRO B 25 14.880 8.082 4.122 1.00 0.00 H new ATOM 0 HD3 PRO B 25 14.763 6.875 5.387 1.00 0.00 H new ATOM 393 N ARG B 26 12.287 10.376 3.747 1.00 0.00 N ATOM 394 CA ARG B 26 11.601 11.225 2.796 1.00 0.00 C ATOM 395 C ARG B 26 11.655 10.593 1.421 1.00 0.00 C ATOM 396 O ARG B 26 12.573 9.830 1.115 1.00 0.00 O ATOM 397 CB ARG B 26 12.216 12.622 2.742 1.00 0.00 C ATOM 398 CG ARG B 26 13.684 12.639 2.331 1.00 0.00 C ATOM 399 CD ARG B 26 14.053 13.916 1.577 1.00 0.00 C ATOM 400 NE ARG B 26 13.273 14.074 0.344 1.00 0.00 N ATOM 401 CZ ARG B 26 12.070 14.656 0.290 1.00 0.00 C ATOM 402 NH1 ARG B 26 11.605 15.323 1.338 1.00 0.00 N ATOM 403 NH2 ARG B 26 11.345 14.607 -0.817 1.00 0.00 N ATOM 0 H ARG B 26 12.891 9.674 3.320 1.00 0.00 H new ATOM 0 HA ARG B 26 10.566 11.326 3.121 1.00 0.00 H new ATOM 0 HB2 ARG B 26 11.646 13.232 2.041 1.00 0.00 H new ATOM 0 HB3 ARG B 26 12.119 13.089 3.722 1.00 0.00 H new ATOM 0 HG2 ARG B 26 14.310 12.548 3.219 1.00 0.00 H new ATOM 0 HG3 ARG B 26 13.895 11.773 1.703 1.00 0.00 H new ATOM 0 HD2 ARG B 26 13.888 14.778 2.223 1.00 0.00 H new ATOM 0 HD3 ARG B 26 15.115 13.899 1.334 1.00 0.00 H new ATOM 0 HE ARG B 26 13.673 13.718 -0.525 1.00 0.00 H new ATOM 0 HH11 ARG B 26 12.165 15.393 2.188 1.00 0.00 H new ATOM 0 HH12 ARG B 26 10.687 15.766 1.294 1.00 0.00 H new ATOM 0 HH21 ARG B 26 11.703 14.122 -1.640 1.00 0.00 H new ATOM 0 HH22 ARG B 26 10.429 15.054 -0.847 1.00 0.00 H new ATOM 417 N TRP B 27 10.663 10.902 0.611 1.00 0.00 N ATOM 418 CA TRP B 27 10.570 10.362 -0.735 1.00 0.00 C ATOM 419 C TRP B 27 9.923 11.375 -1.669 1.00 0.00 C ATOM 420 O TRP B 27 10.617 12.195 -2.273 1.00 0.00 O ATOM 421 CB TRP B 27 9.791 9.028 -0.763 1.00 0.00 C ATOM 422 CG TRP B 27 9.404 8.491 0.588 1.00 0.00 C ATOM 423 CD1 TRP B 27 9.808 7.315 1.135 1.00 0.00 C ATOM 424 CD2 TRP B 27 8.533 9.098 1.552 1.00 0.00 C ATOM 425 NE1 TRP B 27 9.259 7.153 2.379 1.00 0.00 N ATOM 426 CE2 TRP B 27 8.470 8.233 2.658 1.00 0.00 C ATOM 427 CE3 TRP B 27 7.809 10.289 1.588 1.00 0.00 C ATOM 428 CZ2 TRP B 27 7.711 8.521 3.786 1.00 0.00 C ATOM 429 CZ3 TRP B 27 7.057 10.572 2.708 1.00 0.00 C ATOM 430 CH2 TRP B 27 7.012 9.692 3.794 1.00 0.00 C ATOM 0 H TRP B 27 9.901 11.531 0.863 1.00 0.00 H new ATOM 0 HA TRP B 27 11.584 10.159 -1.080 1.00 0.00 H new ATOM 0 HB2 TRP B 27 8.887 9.165 -1.356 1.00 0.00 H new ATOM 0 HB3 TRP B 27 10.398 8.281 -1.275 1.00 0.00 H new ATOM 0 HD1 TRP B 27 10.469 6.608 0.656 1.00 0.00 H new ATOM 0 HE1 TRP B 27 9.414 6.356 2.997 1.00 0.00 H new ATOM 0 HE3 TRP B 27 7.837 10.976 0.755 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 7.676 7.842 4.625 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 6.492 11.491 2.748 1.00 0.00 H new ATOM 0 HH2 TRP B 27 6.412 9.945 4.656 1.00 0.00 H new ATOM 441 N SER B 28 8.603 11.315 -1.781 1.00 0.00 N ATOM 442 CA SER B 28 7.851 12.219 -2.646 1.00 0.00 C ATOM 443 C SER B 28 6.350 12.165 -2.353 1.00 0.00 C ATOM 444 O SER B 28 5.551 11.867 -3.240 1.00 0.00 O ATOM 445 CB SER B 28 8.079 11.868 -4.118 1.00 0.00 C ATOM 446 OG SER B 28 9.384 12.213 -4.551 1.00 0.00 O ATOM 0 H SER B 28 8.024 10.642 -1.278 1.00 0.00 H new ATOM 0 HA SER B 28 8.212 13.227 -2.443 1.00 0.00 H new ATOM 0 HB2 SER B 28 7.919 10.800 -4.265 1.00 0.00 H new ATOM 0 HB3 SER B 28 7.344 12.388 -4.733 1.00 0.00 H new ATOM 0 HG SER B 28 9.879 12.617 -3.808 1.00 0.00 H new ATOM 452 N THR B 29 5.971 12.466 -1.121 1.00 0.00 N ATOM 453 CA THR B 29 4.563 12.467 -0.733 1.00 0.00 C ATOM 454 C THR B 29 4.400 13.161 0.625 1.00 0.00 C ATOM 455 O THR B 29 4.245 14.381 0.665 1.00 0.00 O ATOM 456 CB THR B 29 3.949 11.037 -0.757 1.00 0.00 C ATOM 457 OG1 THR B 29 2.670 11.021 -0.113 1.00 0.00 O ATOM 458 CG2 THR B 29 4.874 10.002 -0.125 1.00 0.00 C ATOM 0 H THR B 29 6.616 12.713 -0.370 1.00 0.00 H new ATOM 0 HA THR B 29 3.998 13.037 -1.470 1.00 0.00 H new ATOM 0 HB THR B 29 3.821 10.764 -1.804 1.00 0.00 H new ATOM 0 HG1 THR B 29 2.671 10.348 0.599 1.00 0.00 H new ATOM 0 HG21 THR B 29 4.403 9.020 -0.165 1.00 0.00 H new ATOM 0 HG22 THR B 29 5.817 9.975 -0.672 1.00 0.00 H new ATOM 0 HG23 THR B 29 5.065 10.271 0.914 1.00 0.00 H new ATOM 466 N GLU B 30 4.474 12.416 1.728 1.00 0.00 N ATOM 467 CA GLU B 30 4.375 13.018 3.059 1.00 0.00 C ATOM 468 C GLU B 30 5.548 13.969 3.265 1.00 0.00 C ATOM 469 O GLU B 30 5.464 14.943 4.013 1.00 0.00 O ATOM 470 CB GLU B 30 4.384 11.955 4.165 1.00 0.00 C ATOM 471 CG GLU B 30 3.073 11.204 4.338 1.00 0.00 C ATOM 472 CD GLU B 30 2.997 9.953 3.491 1.00 0.00 C ATOM 473 OE1 GLU B 30 3.042 10.073 2.252 1.00 0.00 O ATOM 474 OE2 GLU B 30 2.906 8.850 4.064 1.00 0.00 O ATOM 0 H GLU B 30 4.601 11.404 1.728 1.00 0.00 H new ATOM 0 HA GLU B 30 3.429 13.557 3.118 1.00 0.00 H new ATOM 0 HB2 GLU B 30 5.174 11.235 3.951 1.00 0.00 H new ATOM 0 HB3 GLU B 30 4.639 12.436 5.110 1.00 0.00 H new ATOM 0 HG2 GLU B 30 2.950 10.935 5.387 1.00 0.00 H new ATOM 0 HG3 GLU B 30 2.245 11.864 4.079 1.00 0.00 H new ATOM 481 N ALA B 31 6.638 13.662 2.576 1.00 0.00 N ATOM 482 CA ALA B 31 7.851 14.447 2.627 1.00 0.00 C ATOM 483 C ALA B 31 8.580 14.324 1.299 1.00 0.00 C ATOM 484 O ALA B 31 8.652 13.190 0.771 1.00 0.00 O ATOM 485 CB ALA B 31 8.742 13.975 3.768 1.00 0.00 C ATOM 486 OXT ALA B 31 9.066 15.351 0.783 1.00 0.00 O ATOM 0 H ALA B 31 6.700 12.851 1.961 1.00 0.00 H new ATOM 0 HA ALA B 31 7.598 15.492 2.806 1.00 0.00 H new ATOM 0 HB1 ALA B 31 9.651 14.576 3.792 1.00 0.00 H new ATOM 0 HB2 ALA B 31 8.210 14.083 4.713 1.00 0.00 H new ATOM 0 HB3 ALA B 31 9.004 12.928 3.616 1.00 0.00 H new TER 492 ALA B 31 ATOM 493 N ALA A 1 -2.531 0.551 -6.479 1.00 0.00 N ATOM 494 CA ALA A 1 -2.537 1.022 -7.879 1.00 0.00 C ATOM 495 C ALA A 1 -3.431 2.248 -8.011 1.00 0.00 C ATOM 496 O ALA A 1 -3.549 3.030 -7.068 1.00 0.00 O ATOM 497 CB ALA A 1 -3.002 -0.092 -8.807 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.585 0.690 -6.070 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.229 1.090 -5.928 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.774 -0.460 -6.452 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.524 1.302 -8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.002 0.268 -9.836 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.327 -0.943 -8.720 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.011 -0.399 -8.530 1.00 0.00 H new ATOM 505 N ALA A 2 -4.066 2.408 -9.170 1.00 0.00 N ATOM 506 CA ALA A 2 -4.956 3.538 -9.405 1.00 0.00 C ATOM 507 C ALA A 2 -6.183 3.447 -8.506 1.00 0.00 C ATOM 508 O ALA A 2 -6.820 2.395 -8.428 1.00 0.00 O ATOM 509 CB ALA A 2 -5.369 3.592 -10.868 1.00 0.00 C ATOM 0 H ALA A 2 -3.979 1.768 -9.960 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.421 4.456 -9.163 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.033 4.441 -11.027 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.483 3.703 -11.492 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.887 2.671 -11.134 1.00 0.00 H new ATOM 515 N ALA A 3 -6.499 4.546 -7.830 1.00 0.00 N ATOM 516 CA ALA A 3 -7.626 4.618 -6.931 1.00 0.00 C ATOM 517 C ALA A 3 -7.725 6.019 -6.366 1.00 0.00 C ATOM 518 O ALA A 3 -6.711 6.658 -6.091 1.00 0.00 O ATOM 519 CB ALA A 3 -7.489 3.613 -5.797 1.00 0.00 C ATOM 0 H ALA A 3 -5.970 5.416 -7.897 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.531 4.376 -7.488 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.352 3.690 -5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.436 2.605 -6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.580 3.823 -5.233 1.00 0.00 H new ATOM 525 N THR A 4 -8.947 6.483 -6.205 1.00 0.00 N ATOM 526 CA THR A 4 -9.217 7.815 -5.670 1.00 0.00 C ATOM 527 C THR A 4 -8.629 7.976 -4.267 1.00 0.00 C ATOM 528 O THR A 4 -8.350 9.088 -3.821 1.00 0.00 O ATOM 529 CB THR A 4 -10.734 8.118 -5.644 1.00 0.00 C ATOM 530 OG1 THR A 4 -10.970 9.443 -5.153 1.00 0.00 O ATOM 531 CG2 THR A 4 -11.486 7.113 -4.780 1.00 0.00 C ATOM 0 H THR A 4 -9.786 5.952 -6.439 1.00 0.00 H new ATOM 0 HA THR A 4 -8.735 8.531 -6.335 1.00 0.00 H new ATOM 0 HB THR A 4 -11.103 8.038 -6.667 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.934 9.622 -5.143 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.549 7.354 -4.783 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.340 6.109 -5.179 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.107 7.156 -3.759 1.00 0.00 H new ATOM 539 N ASN A 5 -8.425 6.855 -3.591 1.00 0.00 N ATOM 540 CA ASN A 5 -7.849 6.851 -2.259 1.00 0.00 C ATOM 541 C ASN A 5 -7.056 5.570 -2.062 1.00 0.00 C ATOM 542 O ASN A 5 -7.618 4.492 -1.866 1.00 0.00 O ATOM 543 CB ASN A 5 -8.936 6.988 -1.196 1.00 0.00 C ATOM 544 CG ASN A 5 -8.387 7.129 0.214 1.00 0.00 C ATOM 545 OD1 ASN A 5 -7.576 6.327 0.674 1.00 0.00 O ATOM 546 ND2 ASN A 5 -8.851 8.143 0.923 1.00 0.00 N ATOM 0 H ASN A 5 -8.654 5.928 -3.950 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.181 7.706 -2.154 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.552 7.857 -1.427 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.588 6.115 -1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.537 8.279 1.884 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.523 8.789 0.509 1.00 0.00 H new ATOM 553 N PRO A 6 -5.733 5.690 -2.149 1.00 0.00 N ATOM 554 CA PRO A 6 -4.803 4.565 -2.016 1.00 0.00 C ATOM 555 C PRO A 6 -4.918 3.850 -0.676 1.00 0.00 C ATOM 556 O PRO A 6 -4.985 2.624 -0.631 1.00 0.00 O ATOM 557 CB PRO A 6 -3.420 5.209 -2.155 1.00 0.00 C ATOM 558 CG PRO A 6 -3.654 6.535 -2.798 1.00 0.00 C ATOM 559 CD PRO A 6 -5.045 6.958 -2.418 1.00 0.00 C ATOM 0 HA PRO A 6 -5.009 3.797 -2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.943 5.325 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.759 4.590 -2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.920 7.266 -2.457 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.553 6.463 -3.881 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.041 7.605 -1.541 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.528 7.513 -3.222 1.00 0.00 H new ATOM 567 N ALA A 7 -4.946 4.614 0.411 1.00 0.00 N ATOM 568 CA ALA A 7 -5.055 4.039 1.749 1.00 0.00 C ATOM 569 C ALA A 7 -6.301 3.171 1.861 1.00 0.00 C ATOM 570 O ALA A 7 -6.271 2.080 2.432 1.00 0.00 O ATOM 571 CB ALA A 7 -5.080 5.143 2.797 1.00 0.00 C ATOM 0 H ALA A 7 -4.895 5.633 0.393 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.183 3.409 1.926 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.162 4.700 3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.161 5.726 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.936 5.794 2.619 1.00 0.00 H new ATOM 577 N ARG A 8 -7.391 3.662 1.296 1.00 0.00 N ATOM 578 CA ARG A 8 -8.654 2.946 1.306 1.00 0.00 C ATOM 579 C ARG A 8 -8.600 1.722 0.401 1.00 0.00 C ATOM 580 O ARG A 8 -8.971 0.625 0.810 1.00 0.00 O ATOM 581 CB ARG A 8 -9.783 3.880 0.870 1.00 0.00 C ATOM 582 CG ARG A 8 -10.367 4.700 2.010 1.00 0.00 C ATOM 583 CD ARG A 8 -10.918 3.809 3.115 1.00 0.00 C ATOM 584 NE ARG A 8 -11.451 4.581 4.242 1.00 0.00 N ATOM 585 CZ ARG A 8 -10.704 5.286 5.100 1.00 0.00 C ATOM 586 NH1 ARG A 8 -9.378 5.290 4.992 1.00 0.00 N ATOM 587 NH2 ARG A 8 -11.288 5.977 6.074 1.00 0.00 N ATOM 0 H ARG A 8 -7.425 4.563 0.820 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.845 2.601 2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.408 4.556 0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.577 3.289 0.414 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.598 5.355 2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.162 5.341 1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.705 3.175 2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.129 3.148 3.472 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.461 4.581 4.382 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.925 4.754 4.252 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.814 5.829 5.649 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.304 5.969 6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.720 6.515 6.729 1.00 0.00 H new ATOM 601 N TYR A 9 -8.135 1.926 -0.822 1.00 0.00 N ATOM 602 CA TYR A 9 -8.027 0.850 -1.807 1.00 0.00 C ATOM 603 C TYR A 9 -7.127 -0.280 -1.311 1.00 0.00 C ATOM 604 O TYR A 9 -7.493 -1.454 -1.379 1.00 0.00 O ATOM 605 CB TYR A 9 -7.478 1.408 -3.123 1.00 0.00 C ATOM 606 CG TYR A 9 -7.110 0.353 -4.145 1.00 0.00 C ATOM 607 CD1 TYR A 9 -8.046 -0.570 -4.598 1.00 0.00 C ATOM 608 CD2 TYR A 9 -5.822 0.285 -4.656 1.00 0.00 C ATOM 609 CE1 TYR A 9 -7.704 -1.531 -5.531 1.00 0.00 C ATOM 610 CE2 TYR A 9 -5.473 -0.672 -5.588 1.00 0.00 C ATOM 611 CZ TYR A 9 -6.416 -1.577 -6.022 1.00 0.00 C ATOM 612 OH TYR A 9 -6.067 -2.531 -6.950 1.00 0.00 O ATOM 0 H TYR A 9 -7.822 2.835 -1.163 1.00 0.00 H new ATOM 0 HA TYR A 9 -9.024 0.439 -1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.222 2.075 -3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -6.596 2.011 -2.908 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -9.055 -0.536 -4.215 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.079 0.993 -4.319 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.441 -2.242 -5.874 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.465 -0.711 -5.975 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.123 -2.423 -7.191 1.00 0.00 H new ATOM 622 N CYS A 10 -5.951 0.081 -0.824 1.00 0.00 N ATOM 623 CA CYS A 10 -4.991 -0.893 -0.329 1.00 0.00 C ATOM 624 C CYS A 10 -5.532 -1.653 0.881 1.00 0.00 C ATOM 625 O CYS A 10 -5.197 -2.819 1.091 1.00 0.00 O ATOM 626 CB CYS A 10 -3.669 -0.206 0.004 1.00 0.00 C ATOM 627 SG CYS A 10 -2.809 0.472 -1.454 1.00 0.00 S ATOM 0 H CYS A 10 -5.636 1.049 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.817 -1.625 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.857 0.601 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.014 -0.920 0.502 1.00 0.00 H new ATOM 632 N CYS A 11 -6.378 -0.997 1.664 1.00 0.00 N ATOM 633 CA CYS A 11 -6.976 -1.626 2.834 1.00 0.00 C ATOM 634 C CYS A 11 -8.095 -2.562 2.408 1.00 0.00 C ATOM 635 O CYS A 11 -8.089 -3.753 2.729 1.00 0.00 O ATOM 636 CB CYS A 11 -7.530 -0.567 3.785 1.00 0.00 C ATOM 637 SG CYS A 11 -8.455 -1.241 5.206 1.00 0.00 S ATOM 0 H CYS A 11 -6.665 -0.030 1.510 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.204 -2.197 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.703 0.037 4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.184 0.101 3.225 1.00 0.00 H new ATOM 642 N LEU A 12 -9.048 -2.002 1.677 1.00 0.00 N ATOM 643 CA LEU A 12 -10.200 -2.754 1.180 1.00 0.00 C ATOM 644 C LEU A 12 -9.747 -3.966 0.379 1.00 0.00 C ATOM 645 O LEU A 12 -10.119 -5.101 0.679 1.00 0.00 O ATOM 646 CB LEU A 12 -11.082 -1.858 0.309 1.00 0.00 C ATOM 647 CG LEU A 12 -11.818 -0.742 1.055 1.00 0.00 C ATOM 648 CD1 LEU A 12 -12.606 0.119 0.080 1.00 0.00 C ATOM 649 CD2 LEU A 12 -12.738 -1.323 2.117 1.00 0.00 C ATOM 0 H LEU A 12 -9.048 -1.017 1.410 1.00 0.00 H new ATOM 0 HA LEU A 12 -10.777 -3.098 2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.461 -1.407 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -11.819 -2.482 -0.196 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.078 -0.114 1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.123 0.907 0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.924 0.566 -0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -13.336 -0.499 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -13.252 -0.514 2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -13.473 -1.975 1.645 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.150 -1.897 2.833 1.00 0.00 H new ATOM 661 N SER A 13 -8.926 -3.720 -0.626 1.00 0.00 N ATOM 662 CA SER A 13 -8.399 -4.785 -1.455 1.00 0.00 C ATOM 663 C SER A 13 -7.023 -5.212 -0.937 1.00 0.00 C ATOM 664 O SER A 13 -6.920 -6.060 -0.045 1.00 0.00 O ATOM 665 CB SER A 13 -8.315 -4.320 -2.910 1.00 0.00 C ATOM 666 OG SER A 13 -9.552 -3.777 -3.337 1.00 0.00 O ATOM 0 H SER A 13 -8.609 -2.786 -0.887 1.00 0.00 H new ATOM 0 HA SER A 13 -9.067 -5.645 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.529 -3.571 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.041 -5.159 -3.549 1.00 0.00 H new ATOM 0 HG SER A 13 -9.476 -3.484 -4.269 1.00 0.00 H new ATOM 672 N GLY A 14 -5.977 -4.611 -1.489 1.00 0.00 N ATOM 673 CA GLY A 14 -4.624 -4.924 -1.078 1.00 0.00 C ATOM 674 C GLY A 14 -3.613 -4.388 -2.068 1.00 0.00 C ATOM 675 O GLY A 14 -3.908 -4.287 -3.260 1.00 0.00 O ATOM 0 H GLY A 14 -6.044 -3.905 -2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.433 -4.499 -0.093 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.510 -6.004 -0.986 1.00 0.00 H new ATOM 679 N CYS A 15 -2.426 -4.044 -1.594 1.00 0.00 N ATOM 680 CA CYS A 15 -1.390 -3.518 -2.471 1.00 0.00 C ATOM 681 C CYS A 15 -0.044 -4.168 -2.178 1.00 0.00 C ATOM 682 O CYS A 15 0.353 -4.302 -1.021 1.00 0.00 O ATOM 683 CB CYS A 15 -1.275 -1.998 -2.317 1.00 0.00 C ATOM 684 SG CYS A 15 -2.787 -1.080 -2.763 1.00 0.00 S ATOM 0 H CYS A 15 -2.156 -4.119 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.673 -3.752 -3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.016 -1.768 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.452 -1.643 -2.938 1.00 0.00 H new ATOM 689 N THR A 16 0.654 -4.568 -3.231 1.00 0.00 N ATOM 690 CA THR A 16 1.960 -5.187 -3.087 1.00 0.00 C ATOM 691 C THR A 16 3.022 -4.109 -2.904 1.00 0.00 C ATOM 692 O THR A 16 2.792 -2.945 -3.227 1.00 0.00 O ATOM 693 CB THR A 16 2.308 -6.094 -4.297 1.00 0.00 C ATOM 694 OG1 THR A 16 3.621 -6.651 -4.151 1.00 0.00 O ATOM 695 CG2 THR A 16 2.237 -5.332 -5.608 1.00 0.00 C ATOM 0 H THR A 16 0.335 -4.474 -4.195 1.00 0.00 H new ATOM 0 HA THR A 16 1.935 -5.826 -2.204 1.00 0.00 H new ATOM 0 HB THR A 16 1.569 -6.895 -4.318 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.075 -6.650 -5.019 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.487 -6.001 -6.432 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.228 -4.944 -5.749 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.945 -4.503 -5.586 1.00 0.00 H new ATOM 703 N GLN A 17 4.174 -4.492 -2.380 1.00 0.00 N ATOM 704 CA GLN A 17 5.259 -3.544 -2.158 1.00 0.00 C ATOM 705 C GLN A 17 5.625 -2.861 -3.474 1.00 0.00 C ATOM 706 O GLN A 17 5.853 -1.653 -3.524 1.00 0.00 O ATOM 707 CB GLN A 17 6.470 -4.264 -1.558 1.00 0.00 C ATOM 708 CG GLN A 17 6.124 -5.154 -0.367 1.00 0.00 C ATOM 709 CD GLN A 17 5.323 -4.437 0.707 1.00 0.00 C ATOM 710 OE1 GLN A 17 5.812 -3.516 1.362 1.00 0.00 O ATOM 711 NE2 GLN A 17 4.082 -4.864 0.904 1.00 0.00 N ATOM 0 H GLN A 17 4.384 -5.450 -2.100 1.00 0.00 H new ATOM 0 HA GLN A 17 4.934 -2.780 -1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.940 -4.872 -2.331 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.205 -3.522 -1.245 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.557 -6.016 -0.719 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.046 -5.537 0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.711 -5.630 0.342 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.499 -4.426 1.618 1.00 0.00 H new ATOM 720 N GLN A 18 5.631 -3.648 -4.543 1.00 0.00 N ATOM 721 CA GLN A 18 5.920 -3.144 -5.883 1.00 0.00 C ATOM 722 C GLN A 18 4.863 -2.124 -6.291 1.00 0.00 C ATOM 723 O GLN A 18 5.168 -1.102 -6.904 1.00 0.00 O ATOM 724 CB GLN A 18 5.928 -4.304 -6.877 1.00 0.00 C ATOM 725 CG GLN A 18 6.438 -3.930 -8.258 1.00 0.00 C ATOM 726 CD GLN A 18 6.405 -5.101 -9.218 1.00 0.00 C ATOM 727 OE1 GLN A 18 7.035 -6.129 -8.983 1.00 0.00 O ATOM 728 NE2 GLN A 18 5.665 -4.956 -10.306 1.00 0.00 N ATOM 0 H GLN A 18 5.437 -4.649 -4.508 1.00 0.00 H new ATOM 0 HA GLN A 18 6.898 -2.663 -5.882 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.547 -5.107 -6.477 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.916 -4.697 -6.969 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.833 -3.117 -8.659 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.459 -3.557 -8.177 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.157 -4.086 -10.465 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.603 -5.714 -10.986 1.00 0.00 H new ATOM 737 N ASP A 19 3.623 -2.420 -5.917 1.00 0.00 N ATOM 738 CA ASP A 19 2.478 -1.550 -6.196 1.00 0.00 C ATOM 739 C ASP A 19 2.737 -0.175 -5.597 1.00 0.00 C ATOM 740 O ASP A 19 2.577 0.846 -6.266 1.00 0.00 O ATOM 741 CB ASP A 19 1.202 -2.165 -5.597 1.00 0.00 C ATOM 742 CG ASP A 19 -0.082 -1.458 -5.988 1.00 0.00 C ATOM 743 OD1 ASP A 19 -0.187 -0.235 -5.790 1.00 0.00 O ATOM 744 OD2 ASP A 19 -1.018 -2.146 -6.457 1.00 0.00 O ATOM 0 H ASP A 19 3.379 -3.271 -5.410 1.00 0.00 H new ATOM 0 HA ASP A 19 2.343 -1.450 -7.273 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.136 -3.208 -5.907 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.288 -2.161 -4.510 1.00 0.00 H new ATOM 749 N LEU A 20 3.174 -0.164 -4.340 1.00 0.00 N ATOM 750 CA LEU A 20 3.491 1.085 -3.653 1.00 0.00 C ATOM 751 C LEU A 20 4.627 1.804 -4.363 1.00 0.00 C ATOM 752 O LEU A 20 4.581 3.017 -4.560 1.00 0.00 O ATOM 753 CB LEU A 20 3.874 0.836 -2.191 1.00 0.00 C ATOM 754 CG LEU A 20 2.705 0.678 -1.217 1.00 0.00 C ATOM 755 CD1 LEU A 20 1.836 1.925 -1.216 1.00 0.00 C ATOM 756 CD2 LEU A 20 1.879 -0.547 -1.563 1.00 0.00 C ATOM 0 H LEU A 20 3.316 -1.003 -3.778 1.00 0.00 H new ATOM 0 HA LEU A 20 2.598 1.709 -3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.487 -0.064 -2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.497 1.664 -1.852 1.00 0.00 H new ATOM 0 HG LEU A 20 3.113 0.543 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.010 1.792 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.434 2.785 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.440 2.093 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.053 -0.640 -0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.483 -0.446 -2.574 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.506 -1.437 -1.507 1.00 0.00 H new ATOM 768 N LEU A 21 5.639 1.040 -4.752 1.00 0.00 N ATOM 769 CA LEU A 21 6.794 1.590 -5.447 1.00 0.00 C ATOM 770 C LEU A 21 6.358 2.365 -6.685 1.00 0.00 C ATOM 771 O LEU A 21 6.743 3.519 -6.871 1.00 0.00 O ATOM 772 CB LEU A 21 7.751 0.464 -5.851 1.00 0.00 C ATOM 773 CG LEU A 21 9.074 0.918 -6.469 1.00 0.00 C ATOM 774 CD1 LEU A 21 9.914 1.658 -5.440 1.00 0.00 C ATOM 775 CD2 LEU A 21 9.836 -0.273 -7.027 1.00 0.00 C ATOM 0 H LEU A 21 5.683 0.033 -4.597 1.00 0.00 H new ATOM 0 HA LEU A 21 7.308 2.273 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.969 -0.138 -4.969 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.241 -0.186 -6.562 1.00 0.00 H new ATOM 0 HG LEU A 21 8.857 1.601 -7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.852 1.974 -5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.369 2.533 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.124 0.997 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.775 0.068 -7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.044 -0.980 -6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.236 -0.762 -7.794 1.00 0.00 H new ATOM 787 N THR A 22 5.543 1.726 -7.521 1.00 0.00 N ATOM 788 CA THR A 22 5.050 2.346 -8.746 1.00 0.00 C ATOM 789 C THR A 22 4.189 3.578 -8.475 1.00 0.00 C ATOM 790 O THR A 22 3.954 4.386 -9.374 1.00 0.00 O ATOM 791 CB THR A 22 4.267 1.339 -9.612 1.00 0.00 C ATOM 792 OG1 THR A 22 3.403 0.537 -8.796 1.00 0.00 O ATOM 793 CG2 THR A 22 5.219 0.437 -10.383 1.00 0.00 C ATOM 0 H THR A 22 5.209 0.774 -7.370 1.00 0.00 H new ATOM 0 HA THR A 22 5.933 2.673 -9.294 1.00 0.00 H new ATOM 0 HB THR A 22 3.664 1.906 -10.321 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.213 1.009 -7.958 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.645 -0.266 -10.987 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.849 1.044 -11.033 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.845 -0.115 -9.682 1.00 0.00 H new ATOM 801 N LEU A 23 3.738 3.726 -7.240 1.00 0.00 N ATOM 802 CA LEU A 23 2.925 4.873 -6.864 1.00 0.00 C ATOM 803 C LEU A 23 3.811 6.088 -6.614 1.00 0.00 C ATOM 804 O LEU A 23 3.381 7.230 -6.779 1.00 0.00 O ATOM 805 CB LEU A 23 2.082 4.567 -5.623 1.00 0.00 C ATOM 806 CG LEU A 23 1.020 3.479 -5.806 1.00 0.00 C ATOM 807 CD1 LEU A 23 0.268 3.244 -4.506 1.00 0.00 C ATOM 808 CD2 LEU A 23 0.054 3.855 -6.920 1.00 0.00 C ATOM 0 H LEU A 23 3.920 3.068 -6.482 1.00 0.00 H new ATOM 0 HA LEU A 23 2.247 5.093 -7.688 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.750 4.268 -4.815 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.587 5.485 -5.305 1.00 0.00 H new ATOM 0 HG LEU A 23 1.523 2.553 -6.086 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.483 2.468 -4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.968 2.928 -3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.222 4.167 -4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.693 3.069 -7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.442 4.793 -6.671 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.604 3.972 -7.854 1.00 0.00 H new ATOM 820 N CYS A 24 5.052 5.836 -6.217 1.00 0.00 N ATOM 821 CA CYS A 24 5.992 6.912 -5.948 1.00 0.00 C ATOM 822 C CYS A 24 6.811 7.253 -7.191 1.00 0.00 C ATOM 823 O CYS A 24 7.248 6.365 -7.921 1.00 0.00 O ATOM 824 CB CYS A 24 6.919 6.546 -4.789 1.00 0.00 C ATOM 825 SG CYS A 24 6.095 6.509 -3.163 1.00 0.00 S ATOM 0 H CYS A 24 5.428 4.899 -6.075 1.00 0.00 H new ATOM 0 HA CYS A 24 5.414 7.793 -5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.359 5.568 -4.984 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.739 7.263 -4.753 1.00 0.00 H new ATOM 830 N PRO A 25 7.024 8.552 -7.444 1.00 0.00 N ATOM 831 CA PRO A 25 7.790 9.024 -8.591 1.00 0.00 C ATOM 832 C PRO A 25 9.275 8.737 -8.444 1.00 0.00 C ATOM 833 O PRO A 25 9.852 8.895 -7.364 1.00 0.00 O ATOM 834 CB PRO A 25 7.546 10.542 -8.613 1.00 0.00 C ATOM 835 CG PRO A 25 6.469 10.794 -7.614 1.00 0.00 C ATOM 836 CD PRO A 25 6.535 9.662 -6.633 1.00 0.00 C ATOM 0 HA PRO A 25 7.481 8.523 -9.508 1.00 0.00 H new ATOM 0 HB2 PRO A 25 8.454 11.088 -8.356 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.244 10.875 -9.606 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.618 11.751 -7.114 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.492 10.835 -8.096 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.208 9.884 -5.805 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.558 9.446 -6.200 1.00 0.00 H new ATOM 844 N TYR A 26 9.875 8.329 -9.541 1.00 0.00 N ATOM 845 CA TYR A 26 11.295 8.019 -9.595 1.00 0.00 C ATOM 846 C TYR A 26 11.754 8.013 -11.045 1.00 0.00 C ATOM 847 O TYR A 26 10.890 8.234 -11.924 1.00 0.00 O ATOM 848 CB TYR A 26 11.601 6.669 -8.920 1.00 0.00 C ATOM 849 CG TYR A 26 10.704 5.518 -9.344 1.00 0.00 C ATOM 850 CD1 TYR A 26 10.537 5.180 -10.683 1.00 0.00 C ATOM 851 CD2 TYR A 26 10.031 4.762 -8.393 1.00 0.00 C ATOM 852 CE1 TYR A 26 9.724 4.129 -11.059 1.00 0.00 C ATOM 853 CE2 TYR A 26 9.217 3.709 -8.762 1.00 0.00 C ATOM 854 CZ TYR A 26 9.067 3.397 -10.095 1.00 0.00 C ATOM 855 OH TYR A 26 8.253 2.350 -10.465 1.00 0.00 O ATOM 856 OXT TYR A 26 12.955 7.793 -11.293 1.00 0.00 O ATOM 0 H TYR A 26 9.391 8.201 -10.430 1.00 0.00 H new ATOM 0 HA TYR A 26 11.842 8.786 -9.046 1.00 0.00 H new ATOM 0 HB2 TYR A 26 12.636 6.400 -9.133 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.520 6.794 -7.840 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.052 5.750 -11.442 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.146 5.002 -7.346 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.604 3.882 -12.104 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.700 3.133 -8.009 1.00 0.00 H new ATOM 0 HH TYR A 26 8.056 1.796 -9.681 1.00 0.00 H new TER 866 TYR A 26