USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 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+ -150:sc= 0.635 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot -174:sc= -0.286 USER MOD Single : A 1 MET CE :methyl -135:sc= -1.15 (180deg=-4.33!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -152:sc= -0.13 (180deg=-0.686) USER MOD Single : A 9 HIS : no HD1:sc= -6.81! C(o=-6.8!,f=-5.1!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0783 USER MOD Single : A 13 GLN : amide:sc= -2.32 K(o=-2.3,f=-4.9!) USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= -0.283 (180deg=-1.28!) 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= -0.116 X(o=-0.12,f=-0.011) 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 -94:sc= 1.17 USER MOD Single : A 51 LYS NZ :NH3+ 166:sc= -0.166 (180deg=-0.717) USER MOD Single : A 52 TYR OH : rot 79:sc= -1.23 USER MOD Single : A 53 GLN : amide:sc= -0.29 K(o=-0.29,f=-1.9!) USER MOD Single : A 55 ASN : amide:sc= -0.409 X(o=-0.41,f=-0.17) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.080 8.154 0.345 1.00 0.00 N ATOM 2 CA MET A 1 -4.249 7.295 -0.537 1.00 0.00 C ATOM 3 C MET A 1 -5.114 6.336 -1.349 1.00 0.00 C ATOM 4 O MET A 1 -5.912 5.581 -0.792 1.00 0.00 O ATOM 5 CB MET A 1 -3.266 6.508 0.332 1.00 0.00 C ATOM 6 CG MET A 1 -1.989 7.275 0.650 1.00 0.00 C ATOM 7 SD MET A 1 -1.925 7.839 2.362 1.00 0.00 S ATOM 8 CE MET A 1 -0.620 6.797 3.013 1.00 0.00 C ATOM 0 H1 MET A 1 -4.608 9.070 0.482 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.010 8.307 -0.095 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.205 7.687 1.266 1.00 0.00 H new ATOM 0 HA MET A 1 -3.708 7.927 -1.241 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.758 6.233 1.265 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.006 5.580 -0.177 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.128 6.638 0.449 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.911 8.135 -0.015 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.923 6.396 3.980 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.432 5.975 2.322 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.290 7.385 3.133 1.00 0.00 H new ATOM 20 N TYR A 2 -4.950 6.371 -2.666 1.00 0.00 N ATOM 21 CA TYR A 2 -5.716 5.505 -3.555 1.00 0.00 C ATOM 22 C TYR A 2 -5.001 4.175 -3.765 1.00 0.00 C ATOM 23 O TYR A 2 -3.772 4.117 -3.801 1.00 0.00 O ATOM 24 CB TYR A 2 -5.944 6.194 -4.902 1.00 0.00 C ATOM 25 CG TYR A 2 -7.172 7.076 -4.931 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.471 7.920 -3.868 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.033 7.064 -6.021 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.593 8.725 -3.891 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.157 7.867 -6.051 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.433 8.696 -4.985 1.00 0.00 C ATOM 31 OH TYR A 2 -10.550 9.498 -5.012 1.00 0.00 O ATOM 0 H TYR A 2 -4.294 6.990 -3.142 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.681 5.309 -3.088 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.069 6.796 -5.145 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.034 5.434 -5.678 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.815 7.947 -3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.820 6.416 -6.859 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.812 9.374 -3.056 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.816 7.845 -6.906 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.033 9.358 -5.853 1.00 0.00 H new ATOM 41 N LYS A 3 -5.780 3.105 -3.903 1.00 0.00 N ATOM 42 CA LYS A 3 -5.221 1.774 -4.108 1.00 0.00 C ATOM 43 C LYS A 3 -4.347 1.734 -5.358 1.00 0.00 C ATOM 44 O LYS A 3 -3.362 0.999 -5.415 1.00 0.00 O ATOM 45 CB LYS A 3 -6.344 0.741 -4.223 1.00 0.00 C ATOM 46 CG LYS A 3 -5.941 -0.649 -3.756 1.00 0.00 C ATOM 47 CD LYS A 3 -6.014 -1.664 -4.885 1.00 0.00 C ATOM 48 CE LYS A 3 -7.438 -2.141 -5.114 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.735 -2.328 -6.561 1.00 0.00 N ATOM 0 H LYS A 3 -6.799 3.135 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.599 1.532 -3.246 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.199 1.079 -3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.671 0.686 -5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.927 -0.619 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.594 -0.963 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.627 -1.219 -5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.377 -2.517 -4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.595 -3.082 -4.587 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.135 -1.418 -4.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.716 -2.654 -6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.610 -1.424 -7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.086 -3.037 -6.960 1.00 0.00 H new ATOM 63 N LYS A 4 -4.716 2.530 -6.356 1.00 0.00 N ATOM 64 CA LYS A 4 -3.966 2.586 -7.605 1.00 0.00 C ATOM 65 C LYS A 4 -2.561 3.135 -7.373 1.00 0.00 C ATOM 66 O LYS A 4 -1.620 2.777 -8.082 1.00 0.00 O ATOM 67 CB LYS A 4 -4.702 3.452 -8.629 1.00 0.00 C ATOM 68 CG LYS A 4 -4.346 3.130 -10.069 1.00 0.00 C ATOM 69 CD LYS A 4 -4.602 1.666 -10.392 1.00 0.00 C ATOM 70 CE LYS A 4 -5.182 1.497 -11.786 1.00 0.00 C ATOM 71 NZ LYS A 4 -6.502 2.173 -11.924 1.00 0.00 N ATOM 0 H LYS A 4 -5.529 3.145 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.880 1.571 -7.993 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.776 3.326 -8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.476 4.500 -8.434 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.932 3.759 -10.739 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.297 3.365 -10.247 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.670 1.107 -10.314 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.288 1.245 -9.658 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.487 1.904 -12.520 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.293 0.435 -12.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.069 1.683 -12.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.003 2.147 -11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.357 3.162 -12.211 1.00 0.00 H new ATOM 85 N ASP A 5 -2.428 4.006 -6.379 1.00 0.00 N ATOM 86 CA ASP A 5 -1.138 4.606 -6.056 1.00 0.00 C ATOM 87 C ASP A 5 -0.221 3.594 -5.375 1.00 0.00 C ATOM 88 O ASP A 5 0.942 3.449 -5.747 1.00 0.00 O ATOM 89 CB ASP A 5 -1.331 5.824 -5.151 1.00 0.00 C ATOM 90 CG ASP A 5 -0.046 6.601 -4.947 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.906 6.034 -4.371 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.009 7.779 -5.362 1.00 0.00 O ATOM 0 H ASP A 5 -3.197 4.312 -5.783 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.671 4.924 -6.988 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.084 6.481 -5.586 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.713 5.498 -4.184 1.00 0.00 H new ATOM 97 N VAL A 6 -0.753 2.895 -4.377 1.00 0.00 N ATOM 98 CA VAL A 6 0.009 1.902 -3.644 1.00 0.00 C ATOM 99 C VAL A 6 0.572 0.839 -4.583 1.00 0.00 C ATOM 100 O VAL A 6 1.746 0.479 -4.497 1.00 0.00 O ATOM 101 CB VAL A 6 -0.860 1.215 -2.575 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.020 0.548 -1.546 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.799 2.209 -1.906 1.00 0.00 C ATOM 0 H VAL A 6 -1.716 3.003 -4.059 1.00 0.00 H new ATOM 0 HA VAL A 6 0.832 2.425 -3.157 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.471 0.458 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.603 0.064 -0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.647 -0.199 -2.033 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.652 1.296 -1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.400 1.694 -1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.215 2.995 -1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.455 2.651 -2.656 1.00 0.00 H new ATOM 113 N ILE A 7 -0.276 0.341 -5.476 1.00 0.00 N ATOM 114 CA ILE A 7 0.133 -0.680 -6.432 1.00 0.00 C ATOM 115 C ILE A 7 1.207 -0.149 -7.378 1.00 0.00 C ATOM 116 O ILE A 7 2.134 -0.870 -7.747 1.00 0.00 O ATOM 117 CB ILE A 7 -1.069 -1.183 -7.256 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.144 -1.757 -6.333 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.626 -2.227 -8.272 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.435 -2.101 -7.045 1.00 0.00 C ATOM 0 H ILE A 7 -1.251 0.628 -5.557 1.00 0.00 H new ATOM 0 HA ILE A 7 0.544 -1.511 -5.859 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.492 -0.337 -7.798 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.755 -2.654 -5.850 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.356 -1.036 -5.543 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.490 -2.569 -8.843 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.106 -1.788 -8.950 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.177 -3.073 -7.752 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.150 -2.503 -6.327 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.847 -1.203 -7.505 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.238 -2.846 -7.816 1.00 0.00 H new ATOM 132 N ASP A 8 1.078 1.116 -7.759 1.00 0.00 N ATOM 133 CA ASP A 8 2.041 1.746 -8.653 1.00 0.00 C ATOM 134 C ASP A 8 3.323 2.078 -7.902 1.00 0.00 C ATOM 135 O ASP A 8 4.394 2.198 -8.500 1.00 0.00 O ATOM 136 CB ASP A 8 1.445 3.015 -9.267 1.00 0.00 C ATOM 137 CG ASP A 8 1.445 2.981 -10.783 1.00 0.00 C ATOM 138 OD1 ASP A 8 0.489 2.426 -11.364 1.00 0.00 O ATOM 139 OD2 ASP A 8 2.400 3.510 -11.389 1.00 0.00 O ATOM 0 H ASP A 8 0.316 1.726 -7.463 1.00 0.00 H new ATOM 0 HA ASP A 8 2.278 1.047 -9.455 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.423 3.143 -8.910 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.012 3.881 -8.926 1.00 0.00 H new ATOM 144 N HIS A 9 3.208 2.220 -6.586 1.00 0.00 N ATOM 145 CA HIS A 9 4.354 2.531 -5.747 1.00 0.00 C ATOM 146 C HIS A 9 5.133 1.263 -5.412 1.00 0.00 C ATOM 147 O HIS A 9 6.338 1.310 -5.168 1.00 0.00 O ATOM 148 CB HIS A 9 3.891 3.227 -4.460 1.00 0.00 C ATOM 149 CG HIS A 9 4.979 3.418 -3.446 1.00 0.00 C ATOM 150 ND1 HIS A 9 5.387 4.659 -3.005 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.740 2.517 -2.781 1.00 0.00 C ATOM 152 CE1 HIS A 9 6.351 4.512 -2.112 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.583 3.221 -1.959 1.00 0.00 N ATOM 0 H HIS A 9 2.329 2.124 -6.078 1.00 0.00 H new ATOM 0 HA HIS A 9 5.013 3.204 -6.295 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.472 4.200 -4.716 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.088 2.642 -4.011 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.692 1.443 -2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.862 5.311 -1.596 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.276 2.813 -1.332 1.00 0.00 H new ATOM 162 N PHE A 10 4.434 0.132 -5.399 1.00 0.00 N ATOM 163 CA PHE A 10 5.060 -1.146 -5.088 1.00 0.00 C ATOM 164 C PHE A 10 5.450 -1.887 -6.362 1.00 0.00 C ATOM 165 O PHE A 10 6.569 -2.386 -6.485 1.00 0.00 O ATOM 166 CB PHE A 10 4.115 -2.010 -4.252 1.00 0.00 C ATOM 167 CG PHE A 10 4.022 -1.584 -2.816 1.00 0.00 C ATOM 168 CD1 PHE A 10 3.834 -0.251 -2.487 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.120 -2.515 -1.795 1.00 0.00 C ATOM 170 CE1 PHE A 10 3.747 0.146 -1.167 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.034 -2.123 -0.472 1.00 0.00 C ATOM 172 CZ PHE A 10 3.847 -0.791 -0.158 1.00 0.00 C ATOM 0 H PHE A 10 3.436 0.076 -5.600 1.00 0.00 H new ATOM 0 HA PHE A 10 5.965 -0.947 -4.514 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.120 -1.980 -4.696 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.451 -3.046 -4.294 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.755 0.486 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.265 -3.558 -2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.601 1.188 -0.924 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.113 -2.858 0.316 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.779 -0.483 0.875 1.00 0.00 H new ATOM 182 N GLY A 11 4.518 -1.957 -7.308 1.00 0.00 N ATOM 183 CA GLY A 11 4.783 -2.642 -8.560 1.00 0.00 C ATOM 184 C GLY A 11 3.907 -3.866 -8.747 1.00 0.00 C ATOM 185 O GLY A 11 3.574 -4.233 -9.873 1.00 0.00 O ATOM 0 H GLY A 11 3.585 -1.552 -7.230 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.621 -1.953 -9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.831 -2.940 -8.593 1.00 0.00 H new ATOM 189 N THR A 12 3.535 -4.499 -7.639 1.00 0.00 N ATOM 190 CA THR A 12 2.693 -5.690 -7.684 1.00 0.00 C ATOM 191 C THR A 12 1.714 -5.706 -6.515 1.00 0.00 C ATOM 192 O THR A 12 1.706 -4.796 -5.685 1.00 0.00 O ATOM 193 CB THR A 12 3.556 -6.952 -7.657 1.00 0.00 C ATOM 194 OG1 THR A 12 4.355 -6.991 -6.489 1.00 0.00 O ATOM 195 CG2 THR A 12 4.481 -7.070 -8.849 1.00 0.00 C ATOM 0 H THR A 12 3.803 -4.207 -6.699 1.00 0.00 H new ATOM 0 HA THR A 12 2.124 -5.668 -8.613 1.00 0.00 H new ATOM 0 HB THR A 12 2.851 -7.783 -7.680 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.898 -7.807 -6.491 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.064 -7.987 -8.767 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.892 -7.095 -9.766 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.154 -6.213 -8.874 1.00 0.00 H new ATOM 203 N GLN A 13 0.889 -6.746 -6.454 1.00 0.00 N ATOM 204 CA GLN A 13 -0.095 -6.881 -5.386 1.00 0.00 C ATOM 205 C GLN A 13 0.488 -7.640 -4.198 1.00 0.00 C ATOM 206 O GLN A 13 0.440 -7.168 -3.063 1.00 0.00 O ATOM 207 CB GLN A 13 -1.344 -7.598 -5.903 1.00 0.00 C ATOM 208 CG GLN A 13 -2.203 -6.742 -6.819 1.00 0.00 C ATOM 209 CD GLN A 13 -3.228 -5.924 -6.061 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.248 -4.697 -6.145 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.089 -6.604 -5.311 1.00 0.00 N ATOM 0 H GLN A 13 0.882 -7.508 -7.132 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.371 -5.881 -5.052 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.041 -8.497 -6.439 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.945 -7.921 -5.053 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.561 -6.073 -7.392 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.714 -7.384 -7.536 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.037 -7.622 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.802 -6.108 -4.776 1.00 0.00 H new ATOM 220 N ARG A 14 1.038 -8.821 -4.469 1.00 0.00 N ATOM 221 CA ARG A 14 1.631 -9.650 -3.424 1.00 0.00 C ATOM 222 C ARG A 14 2.634 -8.856 -2.591 1.00 0.00 C ATOM 223 O ARG A 14 2.821 -9.125 -1.405 1.00 0.00 O ATOM 224 CB ARG A 14 2.318 -10.869 -4.041 1.00 0.00 C ATOM 225 CG ARG A 14 2.629 -11.966 -3.037 1.00 0.00 C ATOM 226 CD ARG A 14 2.745 -13.323 -3.713 1.00 0.00 C ATOM 227 NE ARG A 14 3.048 -14.387 -2.758 1.00 0.00 N ATOM 228 CZ ARG A 14 2.859 -15.681 -3.007 1.00 0.00 C ATOM 229 NH1 ARG A 14 2.369 -16.074 -4.176 1.00 0.00 N ATOM 230 NH2 ARG A 14 3.159 -16.584 -2.083 1.00 0.00 N ATOM 0 H ARG A 14 1.085 -9.225 -5.404 1.00 0.00 H new ATOM 0 HA ARG A 14 0.828 -9.984 -2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.680 -11.276 -4.826 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.245 -10.551 -4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.561 -11.735 -2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.845 -12.001 -2.280 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.812 -13.553 -4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.526 -13.284 -4.472 1.00 0.00 H new ATOM 0 HE ARG A 14 3.426 -14.123 -1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.135 -15.383 -4.889 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.226 -17.067 -4.361 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.534 -16.287 -1.182 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.014 -17.576 -2.273 1.00 0.00 H new ATOM 244 N ALA A 15 3.275 -7.876 -3.220 1.00 0.00 N ATOM 245 CA ALA A 15 4.257 -7.044 -2.536 1.00 0.00 C ATOM 246 C ALA A 15 3.603 -6.232 -1.423 1.00 0.00 C ATOM 247 O ALA A 15 4.102 -6.187 -0.298 1.00 0.00 O ATOM 248 CB ALA A 15 4.952 -6.122 -3.526 1.00 0.00 C ATOM 0 H ALA A 15 3.132 -7.639 -4.202 1.00 0.00 H new ATOM 0 HA ALA A 15 5.002 -7.699 -2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.682 -5.507 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.459 -6.718 -4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.213 -5.479 -4.004 1.00 0.00 H new ATOM 254 N VAL A 16 2.484 -5.590 -1.745 1.00 0.00 N ATOM 255 CA VAL A 16 1.763 -4.779 -0.774 1.00 0.00 C ATOM 256 C VAL A 16 1.287 -5.628 0.400 1.00 0.00 C ATOM 257 O VAL A 16 1.287 -5.177 1.546 1.00 0.00 O ATOM 258 CB VAL A 16 0.540 -4.064 -1.399 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.398 -2.672 -0.817 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.646 -3.992 -2.918 1.00 0.00 C ATOM 0 H VAL A 16 2.058 -5.617 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 16 2.467 -4.023 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.348 -4.648 -1.157 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.465 -2.177 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.259 -2.741 0.262 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.298 -2.095 -1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.230 -3.484 -3.320 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.544 -3.440 -3.194 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.700 -5.001 -3.327 1.00 0.00 H new ATOM 270 N ALA A 17 0.883 -6.859 0.107 1.00 0.00 N ATOM 271 CA ALA A 17 0.404 -7.772 1.137 1.00 0.00 C ATOM 272 C ALA A 17 1.541 -8.215 2.051 1.00 0.00 C ATOM 273 O ALA A 17 1.334 -8.463 3.240 1.00 0.00 O ATOM 274 CB ALA A 17 -0.265 -8.980 0.499 1.00 0.00 C ATOM 0 H ALA A 17 0.878 -7.247 -0.836 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.329 -7.243 1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.618 -9.654 1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.110 -8.651 -0.106 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.453 -9.502 -0.134 1.00 0.00 H new ATOM 280 N LYS A 18 2.741 -8.313 1.491 1.00 0.00 N ATOM 281 CA LYS A 18 3.911 -8.726 2.257 1.00 0.00 C ATOM 282 C LYS A 18 4.427 -7.582 3.125 1.00 0.00 C ATOM 283 O LYS A 18 5.013 -7.809 4.184 1.00 0.00 O ATOM 284 CB LYS A 18 5.017 -9.212 1.314 1.00 0.00 C ATOM 285 CG LYS A 18 5.385 -10.673 1.512 1.00 0.00 C ATOM 286 CD LYS A 18 5.674 -11.364 0.186 1.00 0.00 C ATOM 287 CE LYS A 18 4.887 -12.657 0.047 1.00 0.00 C ATOM 288 NZ LYS A 18 3.435 -12.454 0.305 1.00 0.00 N ATOM 0 H LYS A 18 2.929 -8.112 0.509 1.00 0.00 H new ATOM 0 HA LYS A 18 3.616 -9.546 2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.696 -9.063 0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.906 -8.599 1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.260 -10.744 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.570 -11.188 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.423 -10.694 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.740 -11.576 0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.025 -13.059 -0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.279 -13.397 0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.886 -13.159 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.245 -12.562 1.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.159 -11.499 0.001 1.00 0.00 H new ATOM 302 N ALA A 19 4.210 -6.354 2.667 1.00 0.00 N ATOM 303 CA ALA A 19 4.654 -5.174 3.398 1.00 0.00 C ATOM 304 C ALA A 19 3.859 -4.989 4.686 1.00 0.00 C ATOM 305 O ALA A 19 4.432 -4.851 5.767 1.00 0.00 O ATOM 306 CB ALA A 19 4.535 -3.937 2.521 1.00 0.00 C ATOM 0 H ALA A 19 3.728 -6.150 1.791 1.00 0.00 H new ATOM 0 HA ALA A 19 5.700 -5.319 3.668 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.870 -3.062 3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.154 -4.060 1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.495 -3.801 2.223 1.00 0.00 H new ATOM 312 N LEU A 20 2.536 -4.981 4.564 1.00 0.00 N ATOM 313 CA LEU A 20 1.662 -4.808 5.718 1.00 0.00 C ATOM 314 C LEU A 20 1.508 -6.115 6.489 1.00 0.00 C ATOM 315 O LEU A 20 1.365 -6.113 7.712 1.00 0.00 O ATOM 316 CB LEU A 20 0.290 -4.299 5.274 1.00 0.00 C ATOM 317 CG LEU A 20 0.321 -3.166 4.247 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.906 -3.226 3.350 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.411 -1.818 4.944 1.00 0.00 C ATOM 0 H LEU A 20 2.045 -5.092 3.677 1.00 0.00 H new ATOM 0 HA LEU A 20 2.119 -4.071 6.379 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.272 -5.134 4.855 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.256 -3.957 6.153 1.00 0.00 H new ATOM 0 HG LEU A 20 1.207 -3.289 3.624 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.867 -2.413 2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.925 -4.180 2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.806 -3.128 3.957 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.432 -1.023 4.198 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.455 -1.685 5.592 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.321 -1.778 5.543 1.00 0.00 H new ATOM 331 N GLY A 21 1.536 -7.230 5.766 1.00 0.00 N ATOM 332 CA GLY A 21 1.397 -8.528 6.400 1.00 0.00 C ATOM 333 C GLY A 21 0.054 -9.172 6.116 1.00 0.00 C ATOM 334 O GLY A 21 -0.433 -9.980 6.907 1.00 0.00 O ATOM 0 H GLY A 21 1.652 -7.258 4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.193 -9.186 6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.523 -8.418 7.477 1.00 0.00 H new ATOM 338 N ILE A 22 -0.546 -8.814 4.985 1.00 0.00 N ATOM 339 CA ILE A 22 -1.839 -9.361 4.598 1.00 0.00 C ATOM 340 C ILE A 22 -1.716 -10.230 3.350 1.00 0.00 C ATOM 341 O ILE A 22 -0.622 -10.415 2.816 1.00 0.00 O ATOM 342 CB ILE A 22 -2.867 -8.244 4.333 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.358 -7.306 3.236 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.150 -7.472 5.611 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.366 -6.254 2.827 1.00 0.00 C ATOM 0 H ILE A 22 -0.155 -8.146 4.320 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.186 -9.972 5.431 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.798 -8.697 3.994 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.450 -6.813 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.086 -7.897 2.361 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.878 -6.686 5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.549 -8.150 6.365 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.226 -7.025 5.978 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.939 -5.625 2.046 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.266 -6.740 2.450 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.621 -5.639 3.690 1.00 0.00 H new ATOM 357 N SER A 23 -2.844 -10.759 2.890 1.00 0.00 N ATOM 358 CA SER A 23 -2.861 -11.607 1.703 1.00 0.00 C ATOM 359 C SER A 23 -3.170 -10.787 0.454 1.00 0.00 C ATOM 360 O SER A 23 -3.646 -9.656 0.544 1.00 0.00 O ATOM 361 CB SER A 23 -3.895 -12.723 1.863 1.00 0.00 C ATOM 362 OG SER A 23 -3.346 -13.832 2.553 1.00 0.00 O ATOM 0 H SER A 23 -3.758 -10.616 3.320 1.00 0.00 H new ATOM 0 HA SER A 23 -1.872 -12.051 1.589 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.761 -12.345 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.248 -13.040 0.881 1.00 0.00 H new ATOM 0 HG SER A 23 -4.027 -14.531 2.644 1.00 0.00 H new ATOM 368 N ASP A 24 -2.896 -11.366 -0.711 1.00 0.00 N ATOM 369 CA ASP A 24 -3.144 -10.689 -1.979 1.00 0.00 C ATOM 370 C ASP A 24 -4.621 -10.332 -2.125 1.00 0.00 C ATOM 371 O ASP A 24 -4.968 -9.327 -2.746 1.00 0.00 O ATOM 372 CB ASP A 24 -2.704 -11.572 -3.148 1.00 0.00 C ATOM 373 CG ASP A 24 -3.382 -12.928 -3.136 1.00 0.00 C ATOM 374 OD1 ASP A 24 -3.552 -13.497 -2.037 1.00 0.00 O ATOM 375 OD2 ASP A 24 -3.745 -13.420 -4.225 1.00 0.00 O ATOM 0 H ASP A 24 -2.502 -12.302 -0.803 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.562 -9.767 -1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.928 -11.065 -4.087 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.623 -11.709 -3.110 1.00 0.00 H new ATOM 380 N ALA A 25 -5.484 -11.162 -1.548 1.00 0.00 N ATOM 381 CA ALA A 25 -6.923 -10.935 -1.614 1.00 0.00 C ATOM 382 C ALA A 25 -7.307 -9.639 -0.908 1.00 0.00 C ATOM 383 O ALA A 25 -8.154 -8.886 -1.390 1.00 0.00 O ATOM 384 CB ALA A 25 -7.670 -12.111 -1.005 1.00 0.00 C ATOM 0 H ALA A 25 -5.212 -11.997 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.204 -10.844 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.743 -11.929 -1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.427 -13.020 -1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.376 -12.228 0.038 1.00 0.00 H new ATOM 390 N ALA A 26 -6.678 -9.384 0.234 1.00 0.00 N ATOM 391 CA ALA A 26 -6.954 -8.179 1.007 1.00 0.00 C ATOM 392 C ALA A 26 -6.611 -6.926 0.208 1.00 0.00 C ATOM 393 O ALA A 26 -7.310 -5.915 0.290 1.00 0.00 O ATOM 394 CB ALA A 26 -6.179 -8.203 2.316 1.00 0.00 C ATOM 0 H ALA A 26 -5.973 -9.996 0.645 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.021 -8.155 1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.394 -7.297 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.476 -9.075 2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.111 -8.254 2.105 1.00 0.00 H new ATOM 400 N VAL A 27 -5.532 -6.998 -0.564 1.00 0.00 N ATOM 401 CA VAL A 27 -5.097 -5.871 -1.377 1.00 0.00 C ATOM 402 C VAL A 27 -6.098 -5.576 -2.488 1.00 0.00 C ATOM 403 O VAL A 27 -6.546 -4.439 -2.649 1.00 0.00 O ATOM 404 CB VAL A 27 -3.713 -6.132 -2.003 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.209 -4.893 -2.729 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.722 -6.575 -0.938 1.00 0.00 C ATOM 0 H VAL A 27 -4.943 -7.827 -0.643 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.031 -5.009 -0.714 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.811 -6.935 -2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.231 -5.099 -3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.909 -4.625 -3.521 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.126 -4.066 -2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.750 -6.755 -1.398 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.627 -5.795 -0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.077 -7.493 -0.470 1.00 0.00 H new ATOM 416 N SER A 28 -6.449 -6.603 -3.253 1.00 0.00 N ATOM 417 CA SER A 28 -7.398 -6.453 -4.348 1.00 0.00 C ATOM 418 C SER A 28 -8.788 -6.109 -3.822 1.00 0.00 C ATOM 419 O SER A 28 -9.551 -5.396 -4.473 1.00 0.00 O ATOM 420 CB SER A 28 -7.459 -7.738 -5.179 1.00 0.00 C ATOM 421 OG SER A 28 -8.026 -7.495 -6.454 1.00 0.00 O ATOM 0 H SER A 28 -6.089 -7.550 -3.134 1.00 0.00 H new ATOM 0 HA SER A 28 -7.056 -5.634 -4.981 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.455 -8.147 -5.296 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.049 -8.488 -4.652 1.00 0.00 H new ATOM 0 HG SER A 28 -8.052 -8.331 -6.965 1.00 0.00 H new ATOM 427 N GLN A 29 -9.109 -6.620 -2.637 1.00 0.00 N ATOM 428 CA GLN A 29 -10.400 -6.367 -2.022 1.00 0.00 C ATOM 429 C GLN A 29 -10.570 -4.888 -1.676 1.00 0.00 C ATOM 430 O GLN A 29 -11.690 -4.397 -1.542 1.00 0.00 O ATOM 431 CB GLN A 29 -10.560 -7.218 -0.760 1.00 0.00 C ATOM 432 CG GLN A 29 -11.970 -7.193 -0.187 1.00 0.00 C ATOM 433 CD GLN A 29 -12.260 -8.390 0.699 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.600 -8.240 1.872 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.120 -9.586 0.140 1.00 0.00 N ATOM 0 H GLN A 29 -8.488 -7.213 -2.085 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.172 -6.639 -2.742 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.287 -8.248 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.862 -6.864 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.108 -6.278 0.388 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.690 -7.168 -1.005 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.836 -9.662 -0.837 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.297 -10.429 0.687 1.00 0.00 H new ATOM 444 N TRP A 30 -9.454 -4.185 -1.530 1.00 0.00 N ATOM 445 CA TRP A 30 -9.482 -2.763 -1.198 1.00 0.00 C ATOM 446 C TRP A 30 -10.340 -1.982 -2.190 1.00 0.00 C ATOM 447 O TRP A 30 -10.640 -2.466 -3.280 1.00 0.00 O ATOM 448 CB TRP A 30 -8.061 -2.194 -1.183 1.00 0.00 C ATOM 449 CG TRP A 30 -7.231 -2.687 -0.037 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.681 -3.259 1.119 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.802 -2.650 0.065 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.622 -3.580 1.932 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.457 -3.216 1.307 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.782 -2.194 -0.773 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -4.136 -3.337 1.729 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.470 -2.314 -0.354 1.00 0.00 C ATOM 457 CH2 TRP A 30 -3.157 -2.882 0.887 1.00 0.00 C ATOM 0 H TRP A 30 -8.517 -4.575 -1.636 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.923 -2.660 -0.206 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.565 -2.453 -2.118 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -8.114 -1.106 -1.141 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.719 -3.434 1.359 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.691 -4.018 2.851 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.014 -1.755 -1.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.892 -3.774 2.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.674 -1.964 -0.994 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.122 -2.963 1.186 1.00 0.00 H new ATOM 468 N LYS A 31 -10.720 -0.771 -1.801 1.00 0.00 N ATOM 469 CA LYS A 31 -11.540 0.081 -2.651 1.00 0.00 C ATOM 470 C LYS A 31 -10.740 1.275 -3.160 1.00 0.00 C ATOM 471 O LYS A 31 -9.515 1.275 -3.102 1.00 0.00 O ATOM 472 CB LYS A 31 -12.780 0.565 -1.882 1.00 0.00 C ATOM 473 CG LYS A 31 -13.470 -0.538 -1.100 1.00 0.00 C ATOM 474 CD LYS A 31 -13.430 -0.276 0.400 1.00 0.00 C ATOM 475 CE LYS A 31 -14.780 -0.550 1.053 1.00 0.00 C ATOM 476 NZ LYS A 31 -15.460 0.705 1.477 1.00 0.00 N ATOM 0 H LYS A 31 -10.473 -0.357 -0.902 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.862 -0.507 -3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.486 1.359 -1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.489 1.000 -2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -14.506 -0.622 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.989 -1.492 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.668 -0.906 0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.141 0.759 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.418 -1.089 0.353 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -14.639 -1.196 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -16.374 0.473 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.863 1.208 2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.618 1.311 0.647 1.00 0.00 H new ATOM 490 N GLU A 32 -11.440 2.294 -3.656 1.00 0.00 N ATOM 491 CA GLU A 32 -10.790 3.494 -4.174 1.00 0.00 C ATOM 492 C GLU A 32 -9.770 4.036 -3.178 1.00 0.00 C ATOM 493 O GLU A 32 -8.734 4.578 -3.567 1.00 0.00 O ATOM 494 CB GLU A 32 -11.830 4.567 -4.493 1.00 0.00 C ATOM 495 CG GLU A 32 -12.050 4.780 -5.982 1.00 0.00 C ATOM 496 CD GLU A 32 -13.330 5.537 -6.282 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.400 4.901 -6.299 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.260 6.764 -6.499 1.00 0.00 O ATOM 0 H GLU A 32 -12.458 2.311 -3.710 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.266 3.224 -5.091 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.778 4.291 -4.030 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.518 5.509 -4.042 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.203 5.328 -6.396 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.079 3.812 -6.483 1.00 0.00 H new ATOM 505 N VAL A 33 -10.060 3.886 -1.891 1.00 0.00 N ATOM 506 CA VAL A 33 -9.174 4.358 -0.840 1.00 0.00 C ATOM 507 C VAL A 33 -8.780 3.219 0.094 1.00 0.00 C ATOM 508 O VAL A 33 -9.638 2.568 0.691 1.00 0.00 O ATOM 509 CB VAL A 33 -9.822 5.485 -0.014 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.819 6.078 0.965 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.380 6.562 -0.928 1.00 0.00 C ATOM 0 H VAL A 33 -10.910 3.437 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.283 4.750 -1.331 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.646 5.060 0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.297 6.872 1.539 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.469 5.300 1.644 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.972 6.487 0.415 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.834 7.350 -0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.574 6.983 -1.529 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.133 6.127 -1.585 1.00 0.00 H new ATOM 521 N ILE A 34 -7.477 2.983 0.216 1.00 0.00 N ATOM 522 CA ILE A 34 -6.969 1.919 1.077 1.00 0.00 C ATOM 523 C ILE A 34 -7.489 2.066 2.505 1.00 0.00 C ATOM 524 O ILE A 34 -7.775 3.175 2.959 1.00 0.00 O ATOM 525 CB ILE A 34 -5.428 1.902 1.104 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.878 3.317 1.300 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.881 1.286 -0.174 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.389 3.354 1.563 1.00 0.00 C ATOM 0 H ILE A 34 -6.754 3.514 -0.270 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.328 0.979 0.658 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.104 1.290 1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.097 3.910 0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.398 3.788 2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.792 1.282 -0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.245 0.263 -0.270 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.214 1.871 -1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.068 4.388 1.692 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.165 2.789 2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.859 2.912 0.719 1.00 0.00 H new ATOM 540 N PRO A 35 -7.620 0.945 3.233 1.00 0.00 N ATOM 541 CA PRO A 35 -8.110 0.950 4.615 1.00 0.00 C ATOM 542 C PRO A 35 -7.370 1.958 5.490 1.00 0.00 C ATOM 543 O PRO A 35 -6.241 2.348 5.189 1.00 0.00 O ATOM 544 CB PRO A 35 -7.840 -0.477 5.093 1.00 0.00 C ATOM 545 CG PRO A 35 -7.865 -1.298 3.850 1.00 0.00 C ATOM 546 CD PRO A 35 -7.303 -0.419 2.766 1.00 0.00 C ATOM 0 HA PRO A 35 -9.159 1.241 4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.877 -0.551 5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.598 -0.808 5.803 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.269 -2.203 3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.880 -1.614 3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.229 -0.564 2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.761 -0.630 1.800 1.00 0.00 H new ATOM 554 N GLU A 36 -8.018 2.377 6.571 1.00 0.00 N ATOM 555 CA GLU A 36 -7.429 3.343 7.493 1.00 0.00 C ATOM 556 C GLU A 36 -6.208 2.760 8.201 1.00 0.00 C ATOM 557 O GLU A 36 -5.296 3.490 8.585 1.00 0.00 O ATOM 558 CB GLU A 36 -8.469 3.784 8.526 1.00 0.00 C ATOM 559 CG GLU A 36 -7.946 4.798 9.528 1.00 0.00 C ATOM 560 CD GLU A 36 -8.626 4.687 10.879 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.619 3.580 11.458 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.165 5.708 11.358 1.00 0.00 O ATOM 0 H GLU A 36 -8.953 2.063 6.831 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.105 4.207 6.913 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.326 4.211 8.005 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.827 2.907 9.064 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.872 4.659 9.653 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.093 5.803 9.133 1.00 0.00 H new ATOM 569 N LYS A 37 -6.201 1.442 8.379 1.00 0.00 N ATOM 570 CA LYS A 37 -5.093 0.771 9.050 1.00 0.00 C ATOM 571 C LYS A 37 -4.011 0.348 8.061 1.00 0.00 C ATOM 572 O LYS A 37 -2.847 0.194 8.433 1.00 0.00 O ATOM 573 CB LYS A 37 -5.602 -0.449 9.820 1.00 0.00 C ATOM 574 CG LYS A 37 -6.113 -0.120 11.213 1.00 0.00 C ATOM 575 CD LYS A 37 -6.067 -1.335 12.126 1.00 0.00 C ATOM 576 CE LYS A 37 -6.827 -1.090 13.419 1.00 0.00 C ATOM 577 NZ LYS A 37 -6.571 -2.156 14.426 1.00 0.00 N ATOM 0 H LYS A 37 -6.947 0.820 8.069 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.651 1.481 9.749 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.403 -0.920 9.250 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.797 -1.179 9.901 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.512 0.682 11.642 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.137 0.249 11.148 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.493 -2.195 11.610 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.030 -1.581 12.354 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.538 -0.124 13.832 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.895 -1.039 13.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.108 -1.951 15.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.871 -3.075 14.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.555 -2.188 14.647 1.00 0.00 H new ATOM 591 N ASP A 38 -4.395 0.158 6.804 1.00 0.00 N ATOM 592 CA ASP A 38 -3.442 -0.246 5.777 1.00 0.00 C ATOM 593 C ASP A 38 -2.640 0.951 5.285 1.00 0.00 C ATOM 594 O ASP A 38 -1.444 0.840 5.009 1.00 0.00 O ATOM 595 CB ASP A 38 -4.169 -0.911 4.605 1.00 0.00 C ATOM 596 CG ASP A 38 -4.228 -2.419 4.745 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.276 -3.000 5.308 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.226 -3.020 4.294 1.00 0.00 O ATOM 0 H ASP A 38 -5.353 0.276 6.473 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.753 -0.967 6.217 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.182 -0.515 4.537 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.663 -0.654 3.674 1.00 0.00 H new ATOM 603 N ALA A 39 -3.301 2.099 5.186 1.00 0.00 N ATOM 604 CA ALA A 39 -2.647 3.320 4.738 1.00 0.00 C ATOM 605 C ALA A 39 -1.632 3.804 5.769 1.00 0.00 C ATOM 606 O ALA A 39 -0.672 4.496 5.430 1.00 0.00 O ATOM 607 CB ALA A 39 -3.681 4.402 4.463 1.00 0.00 C ATOM 0 H ALA A 39 -4.290 2.208 5.410 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.113 3.102 3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.178 5.309 4.129 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.367 4.061 3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.240 4.612 5.375 1.00 0.00 H new ATOM 613 N TYR A 40 -1.849 3.435 7.029 1.00 0.00 N ATOM 614 CA TYR A 40 -0.952 3.832 8.106 1.00 0.00 C ATOM 615 C TYR A 40 0.388 3.106 7.996 1.00 0.00 C ATOM 616 O TYR A 40 1.442 3.738 7.925 1.00 0.00 O ATOM 617 CB TYR A 40 -1.595 3.540 9.463 1.00 0.00 C ATOM 618 CG TYR A 40 -0.715 3.891 10.641 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.617 5.200 11.094 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.019 2.912 11.300 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.187 5.526 12.169 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.825 3.230 12.376 1.00 0.00 C ATOM 623 CZ TYR A 40 0.906 4.538 12.807 1.00 0.00 C ATOM 624 OH TYR A 40 1.708 4.857 13.879 1.00 0.00 O ATOM 0 H TYR A 40 -2.638 2.862 7.327 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.770 4.903 8.020 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.529 4.097 9.540 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.850 2.481 9.514 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.179 5.977 10.597 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.042 1.887 10.966 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.252 6.549 12.508 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.389 2.458 12.878 1.00 0.00 H new ATOM 0 HH TYR A 40 2.144 4.046 14.214 1.00 0.00 H new ATOM 634 N ARG A 41 0.337 1.779 7.985 1.00 0.00 N ATOM 635 CA ARG A 41 1.546 0.968 7.886 1.00 0.00 C ATOM 636 C ARG A 41 2.309 1.273 6.599 1.00 0.00 C ATOM 637 O ARG A 41 3.532 1.139 6.547 1.00 0.00 O ATOM 638 CB ARG A 41 1.192 -0.520 7.940 1.00 0.00 C ATOM 639 CG ARG A 41 0.661 -0.970 9.292 1.00 0.00 C ATOM 640 CD ARG A 41 -0.578 -1.839 9.148 1.00 0.00 C ATOM 641 NE ARG A 41 -0.522 -3.019 10.007 1.00 0.00 N ATOM 642 CZ ARG A 41 -1.289 -4.094 9.840 1.00 0.00 C ATOM 643 NH1 ARG A 41 -2.171 -4.141 8.851 1.00 0.00 N ATOM 644 NH2 ARG A 41 -1.173 -5.124 10.667 1.00 0.00 N ATOM 0 H ARG A 41 -0.528 1.241 8.043 1.00 0.00 H new ATOM 0 HA ARG A 41 2.187 1.216 8.732 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.445 -0.735 7.176 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.078 -1.105 7.694 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.436 -1.525 9.821 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.424 -0.096 9.899 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.463 -1.252 9.395 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.683 -2.152 8.109 1.00 0.00 H new ATOM 0 HE ARG A 41 0.144 -3.019 10.780 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.265 -3.351 8.213 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.756 -4.968 8.728 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.497 -5.092 11.430 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.760 -5.948 10.540 1.00 0.00 H new ATOM 658 N LEU A 42 1.581 1.681 5.566 1.00 0.00 N ATOM 659 CA LEU A 42 2.190 2.002 4.280 1.00 0.00 C ATOM 660 C LEU A 42 3.274 3.065 4.436 1.00 0.00 C ATOM 661 O LEU A 42 4.325 2.992 3.799 1.00 0.00 O ATOM 662 CB LEU A 42 1.124 2.489 3.294 1.00 0.00 C ATOM 663 CG LEU A 42 0.455 1.389 2.468 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.737 1.946 1.704 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.457 0.758 1.511 1.00 0.00 C ATOM 0 H LEU A 42 0.568 1.797 5.594 1.00 0.00 H new ATOM 0 HA LEU A 42 2.651 1.094 3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.354 3.024 3.850 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.582 3.206 2.613 1.00 0.00 H new ATOM 0 HG LEU A 42 0.096 0.617 3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.201 1.149 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.464 2.351 2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.402 2.737 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.964 -0.023 0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.846 1.521 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.279 0.323 2.080 1.00 0.00 H new ATOM 677 N GLU A 43 3.010 4.050 5.286 1.00 0.00 N ATOM 678 CA GLU A 43 3.960 5.130 5.527 1.00 0.00 C ATOM 679 C GLU A 43 5.295 4.594 6.043 1.00 0.00 C ATOM 680 O GLU A 43 6.319 5.272 5.957 1.00 0.00 O ATOM 681 CB GLU A 43 3.380 6.130 6.528 1.00 0.00 C ATOM 682 CG GLU A 43 4.219 7.387 6.691 1.00 0.00 C ATOM 683 CD GLU A 43 3.915 8.127 7.979 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.753 8.546 8.163 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.839 8.287 8.804 1.00 0.00 O ATOM 0 H GLU A 43 2.145 4.123 5.821 1.00 0.00 H new ATOM 0 HA GLU A 43 4.141 5.632 4.577 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.377 6.412 6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.279 5.643 7.498 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.275 7.120 6.670 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.042 8.050 5.844 1.00 0.00 H new ATOM 692 N ILE A 44 5.280 3.378 6.583 1.00 0.00 N ATOM 693 CA ILE A 44 6.491 2.766 7.114 1.00 0.00 C ATOM 694 C ILE A 44 7.239 1.985 6.038 1.00 0.00 C ATOM 695 O ILE A 44 8.443 2.160 5.853 1.00 0.00 O ATOM 696 CB ILE A 44 6.172 1.824 8.289 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.279 2.544 9.308 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.466 1.334 8.933 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.451 2.062 10.733 1.00 0.00 C ATOM 0 H ILE A 44 4.444 2.800 6.664 1.00 0.00 H new ATOM 0 HA ILE A 44 7.124 3.579 7.468 1.00 0.00 H new ATOM 0 HB ILE A 44 5.630 0.953 7.919 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.491 3.612 9.269 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.237 2.415 9.016 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.230 0.668 9.763 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.059 0.796 8.194 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.034 2.187 9.303 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.784 2.622 11.389 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.209 1.001 10.790 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.483 2.216 11.047 1.00 0.00 H new ATOM 711 N VAL A 45 6.520 1.114 5.338 1.00 0.00 N ATOM 712 CA VAL A 45 7.117 0.298 4.286 1.00 0.00 C ATOM 713 C VAL A 45 7.648 1.156 3.142 1.00 0.00 C ATOM 714 O VAL A 45 8.686 0.853 2.555 1.00 0.00 O ATOM 715 CB VAL A 45 6.112 -0.720 3.715 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.978 -1.919 4.640 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.759 -0.066 3.473 1.00 0.00 C ATOM 0 H VAL A 45 5.523 0.955 5.480 1.00 0.00 H new ATOM 0 HA VAL A 45 7.946 -0.237 4.750 1.00 0.00 H new ATOM 0 HB VAL A 45 6.491 -1.073 2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.263 -2.626 4.218 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.948 -2.405 4.749 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.627 -1.587 5.617 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.065 -0.804 3.070 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.369 0.322 4.414 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.872 0.752 2.762 1.00 0.00 H new ATOM 727 N THR A 46 6.921 2.221 2.824 1.00 0.00 N ATOM 728 CA THR A 46 7.305 3.119 1.745 1.00 0.00 C ATOM 729 C THR A 46 8.364 4.131 2.191 1.00 0.00 C ATOM 730 O THR A 46 8.647 5.092 1.476 1.00 0.00 O ATOM 731 CB THR A 46 6.071 3.853 1.230 1.00 0.00 C ATOM 732 OG1 THR A 46 5.451 4.587 2.271 1.00 0.00 O ATOM 733 CG2 THR A 46 5.029 2.928 0.636 1.00 0.00 C ATOM 0 H THR A 46 6.059 2.483 3.302 1.00 0.00 H new ATOM 0 HA THR A 46 7.742 2.517 0.948 1.00 0.00 H new ATOM 0 HB THR A 46 6.436 4.515 0.445 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.744 4.044 2.678 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.178 3.514 0.289 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.462 2.384 -0.204 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.697 2.219 1.395 1.00 0.00 H new ATOM 741 N ALA A 47 8.948 3.916 3.368 1.00 0.00 N ATOM 742 CA ALA A 47 9.972 4.815 3.888 1.00 0.00 C ATOM 743 C ALA A 47 9.412 6.213 4.125 1.00 0.00 C ATOM 744 O ALA A 47 10.138 7.204 4.052 1.00 0.00 O ATOM 745 CB ALA A 47 11.157 4.875 2.935 1.00 0.00 C ATOM 0 H ALA A 47 8.729 3.128 3.978 1.00 0.00 H new ATOM 0 HA ALA A 47 10.309 4.421 4.847 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.913 5.550 3.336 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.584 3.878 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.824 5.240 1.963 1.00 0.00 H new ATOM 751 N GLY A 48 8.115 6.286 4.411 1.00 0.00 N ATOM 752 CA GLY A 48 7.482 7.567 4.658 1.00 0.00 C ATOM 753 C GLY A 48 7.207 8.343 3.383 1.00 0.00 C ATOM 754 O GLY A 48 7.035 9.562 3.418 1.00 0.00 O ATOM 0 H GLY A 48 7.492 5.481 4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.544 7.407 5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.121 8.163 5.310 1.00 0.00 H new ATOM 758 N ALA A 49 7.162 7.639 2.256 1.00 0.00 N ATOM 759 CA ALA A 49 6.903 8.277 0.972 1.00 0.00 C ATOM 760 C ALA A 49 5.451 8.733 0.874 1.00 0.00 C ATOM 761 O ALA A 49 5.166 9.843 0.425 1.00 0.00 O ATOM 762 CB ALA A 49 7.240 7.328 -0.168 1.00 0.00 C ATOM 0 H ALA A 49 7.301 6.630 2.207 1.00 0.00 H new ATOM 0 HA ALA A 49 7.541 9.157 0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.041 7.819 -1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.294 7.054 -0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.627 6.430 -0.087 1.00 0.00 H new ATOM 768 N LEU A 50 4.537 7.869 1.304 1.00 0.00 N ATOM 769 CA LEU A 50 3.113 8.183 1.273 1.00 0.00 C ATOM 770 C LEU A 50 2.671 8.810 2.589 1.00 0.00 C ATOM 771 O LEU A 50 2.680 8.157 3.633 1.00 0.00 O ATOM 772 CB LEU A 50 2.298 6.918 0.994 1.00 0.00 C ATOM 773 CG LEU A 50 2.390 6.389 -0.439 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.874 4.960 -0.514 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.614 7.289 -1.389 1.00 0.00 C ATOM 0 H LEU A 50 4.757 6.946 1.678 1.00 0.00 H new ATOM 0 HA LEU A 50 2.938 8.901 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.628 6.134 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.252 7.121 1.223 1.00 0.00 H new ATOM 0 HG LEU A 50 3.437 6.392 -0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.947 4.600 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.472 4.323 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.833 4.932 -0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.690 6.898 -2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.567 7.318 -1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.029 8.296 -1.356 1.00 0.00 H new ATOM 787 N LYS A 51 2.287 10.080 2.536 1.00 0.00 N ATOM 788 CA LYS A 51 1.846 10.795 3.728 1.00 0.00 C ATOM 789 C LYS A 51 0.400 10.450 4.068 1.00 0.00 C ATOM 790 O LYS A 51 -0.495 10.581 3.233 1.00 0.00 O ATOM 791 CB LYS A 51 1.992 12.306 3.525 1.00 0.00 C ATOM 792 CG LYS A 51 3.185 12.904 4.252 1.00 0.00 C ATOM 793 CD LYS A 51 4.317 13.233 3.292 1.00 0.00 C ATOM 794 CE LYS A 51 3.943 14.372 2.359 1.00 0.00 C ATOM 795 NZ LYS A 51 3.301 15.500 3.089 1.00 0.00 N ATOM 0 H LYS A 51 2.272 10.636 1.681 1.00 0.00 H new ATOM 0 HA LYS A 51 2.477 10.485 4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.085 12.514 2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.083 12.800 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.877 13.809 4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.540 12.203 5.008 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.209 13.503 3.858 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.567 12.349 2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.837 14.732 1.849 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.264 14.003 1.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.277 16.341 2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.330 15.235 3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.847 15.713 3.948 1.00 0.00 H new ATOM 809 N TYR A 52 0.179 10.008 5.302 1.00 0.00 N ATOM 810 CA TYR A 52 -1.158 9.643 5.757 1.00 0.00 C ATOM 811 C TYR A 52 -1.974 10.887 6.094 1.00 0.00 C ATOM 812 O TYR A 52 -1.476 11.812 6.737 1.00 0.00 O ATOM 813 CB TYR A 52 -1.071 8.728 6.979 1.00 0.00 C ATOM 814 CG TYR A 52 -2.390 8.088 7.348 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.429 8.847 7.872 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.597 6.726 7.173 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.636 8.268 8.213 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.802 6.139 7.510 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.817 6.913 8.028 1.00 0.00 C ATOM 820 OH TYR A 52 -6.018 6.333 8.365 1.00 0.00 O ATOM 0 H TYR A 52 0.909 9.894 6.005 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.658 9.110 4.949 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.338 7.945 6.785 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.705 9.304 7.829 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.291 9.908 8.015 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.804 6.116 6.767 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.433 8.872 8.622 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.947 5.078 7.368 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.674 6.505 7.657 1.00 0.00 H new ATOM 830 N GLN A 53 -3.229 10.903 5.658 1.00 0.00 N ATOM 831 CA GLN A 53 -4.114 12.034 5.915 1.00 0.00 C ATOM 832 C GLN A 53 -5.424 11.568 6.540 1.00 0.00 C ATOM 833 O GLN A 53 -6.304 11.050 5.851 1.00 0.00 O ATOM 834 CB GLN A 53 -4.395 12.793 4.618 1.00 0.00 C ATOM 835 CG GLN A 53 -3.139 13.293 3.922 1.00 0.00 C ATOM 836 CD GLN A 53 -2.956 12.690 2.542 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.543 11.659 2.220 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.135 13.335 1.720 1.00 0.00 N ATOM 0 H GLN A 53 -3.657 10.146 5.125 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.615 12.702 6.617 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.943 12.142 3.937 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.042 13.643 4.837 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.183 14.379 3.837 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.270 13.057 4.536 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.669 14.188 2.030 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.971 12.977 0.779 1.00 0.00 H new ATOM 847 N GLU A 54 -5.549 11.757 7.851 1.00 0.00 N ATOM 848 CA GLU A 54 -6.754 11.356 8.572 1.00 0.00 C ATOM 849 C GLU A 54 -7.999 11.985 7.954 1.00 0.00 C ATOM 850 O GLU A 54 -9.100 11.447 8.071 1.00 0.00 O ATOM 851 CB GLU A 54 -6.645 11.753 10.046 1.00 0.00 C ATOM 852 CG GLU A 54 -6.066 10.659 10.928 1.00 0.00 C ATOM 853 CD GLU A 54 -5.972 11.073 12.384 1.00 0.00 C ATOM 854 OE1 GLU A 54 -4.947 11.676 12.765 1.00 0.00 O ATOM 855 OE2 GLU A 54 -6.924 10.795 13.143 1.00 0.00 O ATOM 0 H GLU A 54 -4.831 12.185 8.436 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.846 10.272 8.498 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.022 12.643 10.129 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.635 12.021 10.416 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.686 9.766 10.847 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.073 10.392 10.565 1.00 0.00 H new ATOM 862 N ASN A 55 -7.820 13.125 7.295 1.00 0.00 N ATOM 863 CA ASN A 55 -8.932 13.823 6.659 1.00 0.00 C ATOM 864 C ASN A 55 -9.635 12.919 5.649 1.00 0.00 C ATOM 865 O ASN A 55 -10.830 13.060 5.404 1.00 0.00 O ATOM 866 CB ASN A 55 -8.437 15.094 5.966 1.00 0.00 C ATOM 867 CG ASN A 55 -9.380 16.263 6.159 1.00 0.00 C ATOM 868 OD1 ASN A 55 -9.847 16.866 5.193 1.00 0.00 O ATOM 869 ND2 ASN A 55 -9.666 16.591 7.414 1.00 0.00 N ATOM 0 H ASN A 55 -6.916 13.585 7.187 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.647 14.097 7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.453 15.357 6.355 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -8.317 14.900 4.900 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -10.295 17.370 7.607 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -9.256 16.064 8.185 1.00 0.00 H new ATOM 876 N ALA A 56 -8.881 11.992 5.067 1.00 0.00 N ATOM 877 CA ALA A 56 -9.434 11.065 4.085 1.00 0.00 C ATOM 878 C ALA A 56 -9.734 9.703 4.710 1.00 0.00 C ATOM 879 O ALA A 56 -9.910 8.713 4.002 1.00 0.00 O ATOM 880 CB ALA A 56 -8.473 10.907 2.916 1.00 0.00 C ATOM 0 H ALA A 56 -7.887 11.862 5.258 1.00 0.00 H new ATOM 0 HA ALA A 56 -10.374 11.481 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.895 10.213 2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.313 11.876 2.443 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.521 10.519 3.278 1.00 0.00 H new ATOM 886 N TYR A 57 -9.790 9.661 6.038 1.00 0.00 N ATOM 887 CA TYR A 57 -10.060 8.421 6.751 1.00 0.00 C ATOM 888 C TYR A 57 -10.950 8.677 7.969 1.00 0.00 C ATOM 889 O TYR A 57 -10.950 7.895 8.920 1.00 0.00 O ATOM 890 CB TYR A 57 -8.765 7.752 7.189 1.00 0.00 C ATOM 891 CG TYR A 57 -7.822 7.454 6.045 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.111 6.457 5.123 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.641 8.169 5.890 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.252 6.180 4.077 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.776 7.898 4.846 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.087 6.904 3.943 1.00 0.00 C ATOM 897 OH TYR A 57 -5.226 6.631 2.904 1.00 0.00 O ATOM 0 H TYR A 57 -9.652 10.472 6.640 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.584 7.753 6.067 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.259 8.395 7.908 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.003 6.822 7.705 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.023 5.888 5.225 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.395 8.948 6.596 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.492 5.401 3.369 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.861 8.462 4.739 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.412 7.167 3.005 1.00 0.00 H new ATOM 907 N ARG A 58 -11.700 9.776 7.935 1.00 0.00 N ATOM 908 CA ARG A 58 -12.580 10.132 9.037 1.00 0.00 C ATOM 909 C ARG A 58 -14.040 9.930 8.646 1.00 0.00 C ATOM 910 O ARG A 58 -14.340 9.356 7.599 1.00 0.00 O ATOM 911 CB ARG A 58 -12.350 11.585 9.457 1.00 0.00 C ATOM 912 CG ARG A 58 -11.930 11.736 10.913 1.00 0.00 C ATOM 913 CD ARG A 58 -10.780 12.714 11.063 1.00 0.00 C ATOM 914 NE ARG A 58 -10.750 13.332 12.387 1.00 0.00 N ATOM 915 CZ ARG A 58 -10.400 12.690 13.499 1.00 0.00 C ATOM 916 NH1 ARG A 58 -10.040 11.413 13.451 1.00 0.00 N ATOM 917 NH2 ARG A 58 -10.400 13.329 14.662 1.00 0.00 N ATOM 0 H ARG A 58 -11.714 10.433 7.155 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.350 9.480 9.879 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.583 12.023 8.818 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.265 12.153 9.290 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.779 12.079 11.504 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.637 10.764 11.310 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.838 12.195 10.885 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.864 13.491 10.303 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.013 14.315 12.463 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.031 10.919 12.559 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -9.773 10.926 14.306 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -10.668 14.312 14.704 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -10.132 12.837 15.514 1.00 0.00 H new ATOM 931 N GLN A 59 -14.950 10.404 9.495 1.00 0.00 N ATOM 932 CA GLN A 59 -16.380 10.275 9.238 1.00 0.00 C ATOM 933 C GLN A 59 -17.000 11.633 8.932 1.00 0.00 C ATOM 934 O GLN A 59 -17.950 11.731 8.151 1.00 0.00 O ATOM 935 CB GLN A 59 -17.080 9.635 10.442 1.00 0.00 C ATOM 936 CG GLN A 59 -17.540 8.210 10.188 1.00 0.00 C ATOM 937 CD GLN A 59 -17.270 7.289 11.360 1.00 0.00 C ATOM 938 OE1 GLN A 59 -18.150 7.031 12.181 1.00 0.00 O ATOM 939 NE2 GLN A 59 -16.040 6.788 11.445 1.00 0.00 N ATOM 0 H GLN A 59 -14.721 10.881 10.367 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.514 9.632 8.368 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.400 9.643 11.294 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -17.942 10.243 10.717 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -18.608 8.211 9.971 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -17.035 7.822 9.303 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -15.342 7.029 10.742 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -15.796 6.163 12.213 1.00 0.00 H new ATOM 948 N ALA A 60 -16.460 12.679 9.551 1.00 0.00 N ATOM 949 CA ALA A 60 -16.970 14.031 9.344 1.00 0.00 C ATOM 950 C ALA A 60 -16.090 14.802 8.368 1.00 0.00 C ATOM 951 O ALA A 60 -16.490 15.068 7.234 1.00 0.00 O ATOM 952 CB ALA A 60 -17.060 14.769 10.671 1.00 0.00 C ATOM 0 H ALA A 60 -15.673 12.617 10.197 1.00 0.00 H new ATOM 0 HA ALA A 60 -17.969 13.956 8.914 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -17.442 15.776 10.502 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -17.733 14.233 11.340 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -16.070 14.827 11.123 1.00 0.00 H new ATOM 958 N ALA A 61 -14.890 15.158 8.814 1.00 0.00 N ATOM 959 CA ALA A 61 -13.950 15.899 7.979 1.00 0.00 C ATOM 960 C ALA A 61 -12.580 15.240 7.982 1.00 0.00 C ATOM 961 O ALA A 61 -12.010 15.036 6.885 1.00 0.00 O ATOM 962 CB ALA A 61 -13.850 17.340 8.450 1.00 0.00 C ATOM 963 OXT ALA A 61 -12.070 14.934 9.083 1.00 0.00 O ATOM 0 H ALA A 61 -14.545 14.945 9.750 1.00 0.00 H new ATOM 0 HA ALA A 61 -14.324 15.891 6.955 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -13.145 17.881 7.818 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -14.830 17.812 8.387 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -13.502 17.362 9.483 1.00 0.00 H new TER 969 ALA A 61