USER MOD reduce.3.24.130724 H: found=0, std=0, add=759, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 747 hydrogens (32 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 18 HIS HE2 : A 18 HIS NE2 : A 101 HECFE :(H bumps) USER MOD NoAdj-H: A 101 HEC HAC : A 101 HEC CAC : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 101 HEC HAB : A 101 HEC CAB : A 14 CYS SG :(H bumps) USER MOD Set 1.1: A 50 MET CE :methyl -162:sc= -0.017 (180deg=-0.0313) USER MOD Set 1.2: A 76 THR OG1 : rot 65:sc= 1.13 USER MOD Set 2.1: A 1 MET N :NH3+ -171:sc= 0.38 (180deg=0) USER MOD Set 2.2: A 91 ASN : amide:sc= 1.12 K(o=1.5,f=-7.2!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0.87 (180deg=0.848) USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.341) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 31 ASN : amide:sc= 0.68 K(o=0.68,f=-5.5!) USER MOD Single : A 37 THR OG1 : rot -28:sc= 1.26 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 TYR OH : rot -9:sc= 1.23 USER MOD Single : A 47 SER OG : rot 156:sc= 1.25 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.0525 K(o=-0.053,f=-1.3) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0.833 K(o=0.83,f=-8.2!) USER MOD Single : A 67 THR OG1 : rot 106:sc= 1.2 USER MOD Single : A 68 ASN : amide:sc= 0.33 K(o=0.33,f=-3.1!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ -136:sc= 0.783 (180deg=0.0517) USER MOD Single : A 78 MET CE :methyl -175:sc= -0.0452 (180deg=-0.0904) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 TYR OH : rot 150:sc= 0 USER MOD Single : A 99 GLN : amide:sc=-0.00459 X(o=-0.0046,f=-0.35) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 101 HEC O2A : rot -112:sc= 0.694 USER MOD Single : A 101 HEC O2D : rot -140:sc= -0.0229 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.008 1.683 -1.025 1.00 0.00 N ATOM 2 CA MET A 1 1.736 1.100 0.133 1.00 0.00 C ATOM 3 C MET A 1 2.761 0.034 -0.367 1.00 0.00 C ATOM 4 O MET A 1 2.402 -1.117 -0.636 1.00 0.00 O ATOM 5 CB MET A 1 0.734 0.525 1.172 1.00 0.00 C ATOM 6 CG MET A 1 -0.205 1.535 1.866 1.00 0.00 C ATOM 7 SD MET A 1 0.728 2.757 2.808 1.00 0.00 S ATOM 8 CE MET A 1 -0.647 3.713 3.474 1.00 0.00 C ATOM 0 H1 MET A 1 0.441 2.494 -0.706 1.00 0.00 H new ATOM 0 H2 MET A 1 1.692 2.000 -1.741 1.00 0.00 H new ATOM 0 H3 MET A 1 0.381 0.964 -1.439 1.00 0.00 H new ATOM 0 HA MET A 1 2.301 1.881 0.642 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.119 -0.223 0.672 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.304 0.006 1.943 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.817 2.039 1.118 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.887 1.004 2.530 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.261 4.524 4.091 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.232 4.128 2.654 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.280 3.065 4.080 1.00 0.00 H new ATOM 19 N ALA A 2 4.046 0.426 -0.500 1.00 0.00 N ATOM 20 CA ALA A 2 5.125 -0.434 -1.086 1.00 0.00 C ATOM 21 C ALA A 2 4.934 -0.958 -2.559 1.00 0.00 C ATOM 22 O ALA A 2 5.329 -2.079 -2.895 1.00 0.00 O ATOM 23 CB ALA A 2 5.533 -1.513 -0.057 1.00 0.00 C ATOM 0 H ALA A 2 4.376 1.346 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 2 5.968 0.234 -1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.318 -2.141 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.902 -1.031 0.848 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.667 -2.129 0.187 1.00 0.00 H new ATOM 29 N ASP A 3 4.394 -0.115 -3.458 1.00 0.00 N ATOM 30 CA ASP A 3 4.180 -0.451 -4.887 1.00 0.00 C ATOM 31 C ASP A 3 5.334 0.147 -5.778 1.00 0.00 C ATOM 32 O ASP A 3 5.384 1.376 -5.922 1.00 0.00 O ATOM 33 CB ASP A 3 2.770 0.079 -5.268 1.00 0.00 C ATOM 34 CG ASP A 3 2.320 -0.302 -6.679 1.00 0.00 C ATOM 35 OD1 ASP A 3 2.673 0.310 -7.685 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.511 -1.402 -6.688 1.00 0.00 O ATOM 0 H ASP A 3 4.090 0.828 -3.216 1.00 0.00 H new ATOM 0 HA ASP A 3 4.215 -1.527 -5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.044 -0.304 -4.551 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.765 1.165 -5.178 1.00 0.00 H new ATOM 41 N PRO A 4 6.237 -0.644 -6.431 1.00 0.00 N ATOM 42 CA PRO A 4 7.318 -0.080 -7.291 1.00 0.00 C ATOM 43 C PRO A 4 6.915 0.592 -8.649 1.00 0.00 C ATOM 44 O PRO A 4 7.609 1.513 -9.086 1.00 0.00 O ATOM 45 CB PRO A 4 8.285 -1.272 -7.426 1.00 0.00 C ATOM 46 CG PRO A 4 7.453 -2.533 -7.192 1.00 0.00 C ATOM 47 CD PRO A 4 6.319 -2.108 -6.262 1.00 0.00 C ATOM 0 HA PRO A 4 7.752 0.806 -6.828 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.745 -1.288 -8.414 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.094 -1.200 -6.699 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.064 -2.926 -8.131 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.055 -3.322 -6.741 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.381 -2.593 -6.532 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.531 -2.378 -5.227 1.00 0.00 H new ATOM 55 N ALA A 5 5.797 0.194 -9.290 1.00 0.00 N ATOM 56 CA ALA A 5 5.216 0.928 -10.453 1.00 0.00 C ATOM 57 C ALA A 5 4.729 2.391 -10.161 1.00 0.00 C ATOM 58 O ALA A 5 5.122 3.318 -10.875 1.00 0.00 O ATOM 59 CB ALA A 5 4.108 0.033 -11.040 1.00 0.00 C ATOM 0 H ALA A 5 5.269 -0.637 -9.025 1.00 0.00 H new ATOM 0 HA ALA A 5 6.011 1.102 -11.178 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.653 0.531 -11.896 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.538 -0.916 -11.359 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.348 -0.150 -10.281 1.00 0.00 H new ATOM 65 N ALA A 6 3.951 2.618 -9.084 1.00 0.00 N ATOM 66 CA ALA A 6 3.760 3.975 -8.500 1.00 0.00 C ATOM 67 C ALA A 6 5.051 4.690 -7.962 1.00 0.00 C ATOM 68 O ALA A 6 5.195 5.897 -8.163 1.00 0.00 O ATOM 69 CB ALA A 6 2.678 3.836 -7.415 1.00 0.00 C ATOM 0 H ALA A 6 3.441 1.882 -8.595 1.00 0.00 H new ATOM 0 HA ALA A 6 3.457 4.645 -9.305 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.499 4.807 -6.953 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.755 3.473 -7.866 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.013 3.129 -6.656 1.00 0.00 H new ATOM 75 N GLY A 7 6.007 3.965 -7.345 1.00 0.00 N ATOM 76 CA GLY A 7 7.372 4.492 -7.053 1.00 0.00 C ATOM 77 C GLY A 7 8.232 5.041 -8.221 1.00 0.00 C ATOM 78 O GLY A 7 8.919 6.045 -8.039 1.00 0.00 O ATOM 0 H GLY A 7 5.864 3.004 -7.034 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.266 5.291 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.938 3.692 -6.575 1.00 0.00 H new ATOM 82 N GLU A 8 8.156 4.430 -9.416 1.00 0.00 N ATOM 83 CA GLU A 8 8.624 5.049 -10.696 1.00 0.00 C ATOM 84 C GLU A 8 8.002 6.453 -11.024 1.00 0.00 C ATOM 85 O GLU A 8 8.741 7.388 -11.340 1.00 0.00 O ATOM 86 CB GLU A 8 8.384 3.992 -11.817 1.00 0.00 C ATOM 87 CG GLU A 8 9.094 4.225 -13.178 1.00 0.00 C ATOM 88 CD GLU A 8 8.571 5.340 -14.088 1.00 0.00 C ATOM 89 OE1 GLU A 8 7.226 5.249 -14.305 1.00 0.00 O ATOM 90 OE2 GLU A 8 9.296 6.201 -14.579 1.00 0.00 O ATOM 0 H GLU A 8 7.771 3.493 -9.536 1.00 0.00 H new ATOM 0 HA GLU A 8 9.683 5.291 -10.607 1.00 0.00 H new ATOM 0 HB2 GLU A 8 8.695 3.019 -11.436 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.311 3.933 -12.002 1.00 0.00 H new ATOM 0 HG2 GLU A 8 10.145 4.428 -12.974 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.053 3.291 -13.739 1.00 0.00 H new ATOM 97 N LYS A 9 6.668 6.608 -10.907 1.00 0.00 N ATOM 98 CA LYS A 9 5.986 7.938 -10.972 1.00 0.00 C ATOM 99 C LYS A 9 6.437 8.968 -9.874 1.00 0.00 C ATOM 100 O LYS A 9 6.715 10.122 -10.209 1.00 0.00 O ATOM 101 CB LYS A 9 4.443 7.742 -10.962 1.00 0.00 C ATOM 102 CG LYS A 9 3.849 6.913 -12.126 1.00 0.00 C ATOM 103 CD LYS A 9 2.314 6.781 -12.039 1.00 0.00 C ATOM 104 CE LYS A 9 1.690 5.882 -13.123 1.00 0.00 C ATOM 105 NZ LYS A 9 1.737 6.508 -14.462 1.00 0.00 N ATOM 0 H LYS A 9 6.027 5.827 -10.765 1.00 0.00 H new ATOM 0 HA LYS A 9 6.299 8.390 -11.913 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.165 7.262 -10.024 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.973 8.726 -10.968 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.116 7.381 -13.074 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.296 5.919 -12.124 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.051 6.384 -11.059 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.872 7.775 -12.109 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.218 4.929 -13.151 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.654 5.665 -12.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.307 5.868 -15.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.211 7.405 -14.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.726 6.692 -14.725 1.00 0.00 H new ATOM 118 N VAL A 10 6.578 8.553 -8.594 1.00 0.00 N ATOM 119 CA VAL A 10 7.257 9.370 -7.531 1.00 0.00 C ATOM 120 C VAL A 10 8.754 9.735 -7.867 1.00 0.00 C ATOM 121 O VAL A 10 9.143 10.891 -7.669 1.00 0.00 O ATOM 122 CB VAL A 10 7.110 8.715 -6.108 1.00 0.00 C ATOM 123 CG1 VAL A 10 7.645 9.620 -4.970 1.00 0.00 C ATOM 124 CG2 VAL A 10 5.666 8.340 -5.695 1.00 0.00 C ATOM 0 H VAL A 10 6.232 7.654 -8.259 1.00 0.00 H new ATOM 0 HA VAL A 10 6.728 10.323 -7.510 1.00 0.00 H new ATOM 0 HB VAL A 10 7.702 7.807 -6.224 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.517 9.115 -4.013 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.703 9.823 -5.134 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.092 10.559 -4.962 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.676 7.897 -4.699 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.046 9.236 -5.687 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.258 7.623 -6.408 1.00 0.00 H new ATOM 134 N PHE A 11 9.577 8.803 -8.402 1.00 0.00 N ATOM 135 CA PHE A 11 10.938 9.120 -8.930 1.00 0.00 C ATOM 136 C PHE A 11 11.026 10.238 -10.032 1.00 0.00 C ATOM 137 O PHE A 11 12.058 10.907 -10.088 1.00 0.00 O ATOM 138 CB PHE A 11 11.654 7.798 -9.353 1.00 0.00 C ATOM 139 CG PHE A 11 13.190 7.919 -9.490 1.00 0.00 C ATOM 140 CD1 PHE A 11 13.764 8.327 -10.698 1.00 0.00 C ATOM 141 CD2 PHE A 11 14.017 7.714 -8.383 1.00 0.00 C ATOM 142 CE1 PHE A 11 15.125 8.627 -10.769 1.00 0.00 C ATOM 143 CE2 PHE A 11 15.380 7.984 -8.461 1.00 0.00 C ATOM 144 CZ PHE A 11 15.930 8.469 -9.645 1.00 0.00 C ATOM 0 H PHE A 11 9.326 7.818 -8.483 1.00 0.00 H new ATOM 0 HA PHE A 11 11.470 9.586 -8.101 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.427 7.025 -8.619 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.242 7.464 -10.305 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.150 8.411 -11.582 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.596 7.343 -7.460 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.553 8.981 -11.695 1.00 0.00 H new ATOM 0 HE2 PHE A 11 16.012 7.817 -7.602 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.979 8.722 -9.691 1.00 0.00 H new ATOM 154 N GLY A 12 9.983 10.518 -10.843 1.00 0.00 N ATOM 155 CA GLY A 12 9.896 11.773 -11.659 1.00 0.00 C ATOM 156 C GLY A 12 10.205 13.148 -10.997 1.00 0.00 C ATOM 157 O GLY A 12 10.808 14.008 -11.640 1.00 0.00 O ATOM 0 H GLY A 12 9.182 9.897 -10.958 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.575 11.659 -12.504 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.886 11.827 -12.066 1.00 0.00 H new ATOM 161 N LYS A 13 9.861 13.329 -9.710 1.00 0.00 N ATOM 162 CA LYS A 13 10.431 14.417 -8.851 1.00 0.00 C ATOM 163 C LYS A 13 11.998 14.420 -8.689 1.00 0.00 C ATOM 164 O LYS A 13 12.624 15.482 -8.712 1.00 0.00 O ATOM 165 CB LYS A 13 9.766 14.325 -7.446 1.00 0.00 C ATOM 166 CG LYS A 13 8.244 14.596 -7.370 1.00 0.00 C ATOM 167 CD LYS A 13 7.683 14.300 -5.962 1.00 0.00 C ATOM 168 CE LYS A 13 6.162 14.485 -5.818 1.00 0.00 C ATOM 169 NZ LYS A 13 5.777 15.910 -5.800 1.00 0.00 N ATOM 0 H LYS A 13 9.186 12.737 -9.226 1.00 0.00 H new ATOM 0 HA LYS A 13 10.208 15.351 -9.366 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.953 13.328 -7.047 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.269 15.032 -6.786 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.046 15.636 -7.630 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.727 13.979 -8.105 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.936 13.274 -5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.183 14.950 -5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.656 13.983 -6.643 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.824 14.007 -4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.745 15.989 -5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.239 16.384 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.076 16.362 -6.688 1.00 0.00 H new ATOM 182 N CYS A 14 12.613 13.238 -8.508 1.00 0.00 N ATOM 183 CA CYS A 14 14.086 13.057 -8.456 1.00 0.00 C ATOM 184 C CYS A 14 14.842 13.128 -9.837 1.00 0.00 C ATOM 185 O CYS A 14 15.973 13.621 -9.872 1.00 0.00 O ATOM 186 CB CYS A 14 14.333 11.708 -7.728 1.00 0.00 C ATOM 187 SG CYS A 14 13.116 11.290 -6.431 1.00 0.00 S ATOM 0 H CYS A 14 12.099 12.365 -8.391 1.00 0.00 H new ATOM 0 HA CYS A 14 14.513 13.905 -7.921 1.00 0.00 H new ATOM 0 HB2 CYS A 14 14.339 10.909 -8.469 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.326 11.733 -7.278 1.00 0.00 H new ATOM 192 N LYS A 15 14.232 12.662 -10.955 1.00 0.00 N ATOM 193 CA LYS A 15 14.827 12.665 -12.334 1.00 0.00 C ATOM 194 C LYS A 15 15.514 13.967 -12.861 1.00 0.00 C ATOM 195 O LYS A 15 16.536 13.868 -13.545 1.00 0.00 O ATOM 196 CB LYS A 15 13.741 12.228 -13.367 1.00 0.00 C ATOM 197 CG LYS A 15 13.321 10.746 -13.330 1.00 0.00 C ATOM 198 CD LYS A 15 12.325 10.360 -14.442 1.00 0.00 C ATOM 199 CE LYS A 15 11.679 8.990 -14.183 1.00 0.00 C ATOM 200 NZ LYS A 15 10.681 8.696 -15.229 1.00 0.00 N ATOM 0 H LYS A 15 13.293 12.263 -10.933 1.00 0.00 H new ATOM 0 HA LYS A 15 15.656 11.965 -12.232 1.00 0.00 H new ATOM 0 HB2 LYS A 15 12.853 12.839 -13.209 1.00 0.00 H new ATOM 0 HB3 LYS A 15 14.110 12.454 -14.367 1.00 0.00 H new ATOM 0 HG2 LYS A 15 14.211 10.122 -13.418 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.873 10.528 -12.361 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.547 11.120 -14.513 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.841 10.342 -15.402 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.445 8.214 -14.171 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.203 8.983 -13.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.189 7.809 -15.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.990 9.472 -15.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.159 8.600 -16.148 1.00 0.00 H new ATOM 213 N ALA A 16 14.985 15.167 -12.555 1.00 0.00 N ATOM 214 CA ALA A 16 15.685 16.454 -12.836 1.00 0.00 C ATOM 215 C ALA A 16 17.132 16.650 -12.253 1.00 0.00 C ATOM 216 O ALA A 16 17.933 17.367 -12.856 1.00 0.00 O ATOM 217 CB ALA A 16 14.729 17.567 -12.363 1.00 0.00 C ATOM 0 H ALA A 16 14.073 15.281 -12.112 1.00 0.00 H new ATOM 0 HA ALA A 16 15.894 16.474 -13.906 1.00 0.00 H new ATOM 0 HB1 ALA A 16 15.186 18.540 -12.542 1.00 0.00 H new ATOM 0 HB2 ALA A 16 13.791 17.500 -12.914 1.00 0.00 H new ATOM 0 HB3 ALA A 16 14.533 17.449 -11.297 1.00 0.00 H new ATOM 223 N CYS A 17 17.457 16.020 -11.109 1.00 0.00 N ATOM 224 CA CYS A 17 18.821 16.034 -10.514 1.00 0.00 C ATOM 225 C CYS A 17 19.578 14.657 -10.480 1.00 0.00 C ATOM 226 O CYS A 17 20.807 14.645 -10.614 1.00 0.00 O ATOM 227 CB CYS A 17 18.661 16.593 -9.088 1.00 0.00 C ATOM 228 SG CYS A 17 17.705 18.140 -9.035 1.00 0.00 S ATOM 0 H CYS A 17 16.783 15.483 -10.563 1.00 0.00 H new ATOM 0 HA CYS A 17 19.453 16.647 -11.157 1.00 0.00 H new ATOM 0 HB2 CYS A 17 18.169 15.847 -8.464 1.00 0.00 H new ATOM 0 HB3 CYS A 17 19.648 16.767 -8.659 1.00 0.00 H new ATOM 233 N HIS A 18 18.876 13.533 -10.234 1.00 0.00 N ATOM 234 CA HIS A 18 19.479 12.191 -10.000 1.00 0.00 C ATOM 235 C HIS A 18 19.149 11.202 -11.163 1.00 0.00 C ATOM 236 O HIS A 18 18.009 11.145 -11.640 1.00 0.00 O ATOM 237 CB HIS A 18 18.878 11.616 -8.692 1.00 0.00 C ATOM 238 CG HIS A 18 19.337 12.253 -7.382 1.00 0.00 C ATOM 239 ND1 HIS A 18 20.457 11.849 -6.704 1.00 0.00 N ATOM 240 CD2 HIS A 18 18.533 13.026 -6.545 1.00 0.00 C ATOM 241 CE1 HIS A 18 20.203 12.347 -5.459 1.00 0.00 C ATOM 242 NE2 HIS A 18 19.036 13.064 -5.231 1.00 0.00 N ATOM 0 H HIS A 18 17.857 13.524 -10.190 1.00 0.00 H new ATOM 0 HA HIS A 18 20.561 12.302 -9.938 1.00 0.00 H new ATOM 0 HB2 HIS A 18 17.793 11.704 -8.750 1.00 0.00 H new ATOM 0 HB3 HIS A 18 19.110 10.552 -8.651 1.00 0.00 H new ATOM 0 HD1 HIS A 18 21.262 11.320 -7.039 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.635 13.533 -6.866 1.00 0.00 H new ATOM 0 HE1 HIS A 18 20.906 12.184 -4.655 1.00 0.00 H new ATOM 250 N LYS A 19 20.119 10.352 -11.551 1.00 0.00 N ATOM 251 CA LYS A 19 19.881 9.244 -12.524 1.00 0.00 C ATOM 252 C LYS A 19 19.997 7.824 -11.886 1.00 0.00 C ATOM 253 O LYS A 19 20.711 7.587 -10.905 1.00 0.00 O ATOM 254 CB LYS A 19 20.764 9.405 -13.794 1.00 0.00 C ATOM 255 CG LYS A 19 22.302 9.365 -13.638 1.00 0.00 C ATOM 256 CD LYS A 19 23.090 9.798 -14.896 1.00 0.00 C ATOM 257 CE LYS A 19 23.129 8.808 -16.077 1.00 0.00 C ATOM 258 NZ LYS A 19 21.924 8.895 -16.926 1.00 0.00 N ATOM 0 H LYS A 19 21.079 10.403 -11.211 1.00 0.00 H new ATOM 0 HA LYS A 19 18.841 9.327 -12.840 1.00 0.00 H new ATOM 0 HB2 LYS A 19 20.482 8.619 -14.495 1.00 0.00 H new ATOM 0 HB3 LYS A 19 20.503 10.355 -14.260 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.586 10.011 -12.807 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.600 8.351 -13.370 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.665 10.736 -15.255 1.00 0.00 H new ATOM 0 HD3 LYS A 19 24.117 10.007 -14.596 1.00 0.00 H new ATOM 0 HE2 LYS A 19 24.013 9.006 -16.684 1.00 0.00 H new ATOM 0 HE3 LYS A 19 23.227 7.793 -15.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.146 8.547 -17.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 21.166 8.314 -16.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 21.610 9.885 -16.982 1.00 0.00 H new ATOM 271 N LEU A 20 19.306 6.863 -12.517 1.00 0.00 N ATOM 272 CA LEU A 20 19.435 5.410 -12.194 1.00 0.00 C ATOM 273 C LEU A 20 20.451 4.611 -13.091 1.00 0.00 C ATOM 274 O LEU A 20 20.423 3.377 -13.061 1.00 0.00 O ATOM 275 CB LEU A 20 18.005 4.794 -12.279 1.00 0.00 C ATOM 276 CG LEU A 20 16.937 5.342 -11.296 1.00 0.00 C ATOM 277 CD1 LEU A 20 15.530 4.946 -11.754 1.00 0.00 C ATOM 278 CD2 LEU A 20 17.164 4.887 -9.846 1.00 0.00 C ATOM 0 H LEU A 20 18.641 7.057 -13.265 1.00 0.00 H new ATOM 0 HA LEU A 20 19.860 5.327 -11.194 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.635 4.938 -13.294 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.090 3.719 -12.120 1.00 0.00 H new ATOM 0 HG LEU A 20 17.036 6.427 -11.309 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.795 5.339 -11.052 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.341 5.357 -12.746 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.452 3.859 -11.791 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.385 5.303 -9.208 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.131 3.799 -9.797 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.138 5.236 -9.503 1.00 0.00 H new ATOM 290 N ASP A 21 21.358 5.259 -13.856 1.00 0.00 N ATOM 291 CA ASP A 21 22.335 4.538 -14.733 1.00 0.00 C ATOM 292 C ASP A 21 23.826 4.837 -14.354 1.00 0.00 C ATOM 293 O ASP A 21 24.621 5.268 -15.197 1.00 0.00 O ATOM 294 CB ASP A 21 21.990 4.838 -16.220 1.00 0.00 C ATOM 295 CG ASP A 21 20.673 4.248 -16.726 1.00 0.00 C ATOM 296 OD1 ASP A 21 20.547 3.092 -17.115 1.00 0.00 O ATOM 297 OD2 ASP A 21 19.654 5.152 -16.700 1.00 0.00 O ATOM 0 H ASP A 21 21.441 6.275 -13.891 1.00 0.00 H new ATOM 0 HA ASP A 21 22.239 3.464 -14.573 1.00 0.00 H new ATOM 0 HB2 ASP A 21 21.959 5.919 -16.356 1.00 0.00 H new ATOM 0 HB3 ASP A 21 22.800 4.461 -16.845 1.00 0.00 H new ATOM 302 N GLY A 22 24.226 4.570 -13.092 1.00 0.00 N ATOM 303 CA GLY A 22 25.656 4.595 -12.656 1.00 0.00 C ATOM 304 C GLY A 22 26.384 5.955 -12.486 1.00 0.00 C ATOM 305 O GLY A 22 27.102 6.158 -11.507 1.00 0.00 O ATOM 0 H GLY A 22 23.576 4.331 -12.343 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.715 4.073 -11.701 1.00 0.00 H new ATOM 0 HA3 GLY A 22 26.226 4.008 -13.376 1.00 0.00 H new ATOM 309 N ASN A 23 26.232 6.860 -13.458 1.00 0.00 N ATOM 310 CA ASN A 23 26.879 8.200 -13.463 1.00 0.00 C ATOM 311 C ASN A 23 26.175 9.235 -12.519 1.00 0.00 C ATOM 312 O ASN A 23 25.007 9.100 -12.147 1.00 0.00 O ATOM 313 CB ASN A 23 26.917 8.692 -14.940 1.00 0.00 C ATOM 314 CG ASN A 23 27.949 7.998 -15.837 1.00 0.00 C ATOM 315 OD1 ASN A 23 29.124 8.342 -15.850 1.00 0.00 O ATOM 316 ND2 ASN A 23 27.558 7.008 -16.606 1.00 0.00 N ATOM 0 H ASN A 23 25.651 6.692 -14.279 1.00 0.00 H new ATOM 0 HA ASN A 23 27.888 8.111 -13.060 1.00 0.00 H new ATOM 0 HB2 ASN A 23 25.928 8.553 -15.377 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.119 9.763 -14.943 1.00 0.00 H new ATOM 0 HD21 ASN A 23 28.231 6.533 -17.207 1.00 0.00 H new ATOM 0 HD22 ASN A 23 26.581 6.714 -16.602 1.00 0.00 H new ATOM 323 N ASP A 24 26.918 10.276 -12.109 1.00 0.00 N ATOM 324 CA ASP A 24 26.393 11.342 -11.201 1.00 0.00 C ATOM 325 C ASP A 24 25.984 12.622 -12.004 1.00 0.00 C ATOM 326 O ASP A 24 26.682 13.020 -12.943 1.00 0.00 O ATOM 327 CB ASP A 24 27.491 11.656 -10.147 1.00 0.00 C ATOM 328 CG ASP A 24 27.782 10.586 -9.085 1.00 0.00 C ATOM 329 OD1 ASP A 24 27.902 9.334 -9.610 1.00 0.00 O ATOM 330 OD2 ASP A 24 27.888 10.841 -7.893 1.00 0.00 O ATOM 0 H ASP A 24 27.890 10.414 -12.386 1.00 0.00 H new ATOM 0 HA ASP A 24 25.490 10.994 -10.700 1.00 0.00 H new ATOM 0 HB2 ASP A 24 28.419 11.862 -10.680 1.00 0.00 H new ATOM 0 HB3 ASP A 24 27.209 12.574 -9.631 1.00 0.00 H new ATOM 335 N GLY A 25 24.865 13.271 -11.626 1.00 0.00 N ATOM 336 CA GLY A 25 24.404 14.527 -12.286 1.00 0.00 C ATOM 337 C GLY A 25 24.520 15.765 -11.375 1.00 0.00 C ATOM 338 O GLY A 25 25.621 16.145 -10.970 1.00 0.00 O ATOM 0 H GLY A 25 24.259 12.954 -10.869 1.00 0.00 H new ATOM 0 HA2 GLY A 25 24.990 14.692 -13.190 1.00 0.00 H new ATOM 0 HA3 GLY A 25 23.366 14.408 -12.597 1.00 0.00 H new ATOM 342 N VAL A 26 23.378 16.383 -11.038 1.00 0.00 N ATOM 343 CA VAL A 26 23.310 17.411 -9.942 1.00 0.00 C ATOM 344 C VAL A 26 23.359 16.725 -8.530 1.00 0.00 C ATOM 345 O VAL A 26 24.176 17.120 -7.695 1.00 0.00 O ATOM 346 CB VAL A 26 22.098 18.389 -10.151 1.00 0.00 C ATOM 347 CG1 VAL A 26 21.944 19.452 -9.037 1.00 0.00 C ATOM 348 CG2 VAL A 26 22.138 19.157 -11.495 1.00 0.00 C ATOM 0 H VAL A 26 22.484 16.203 -11.495 1.00 0.00 H new ATOM 0 HA VAL A 26 24.195 18.045 -9.990 1.00 0.00 H new ATOM 0 HB VAL A 26 21.248 17.706 -10.133 1.00 0.00 H new ATOM 0 HG11 VAL A 26 21.085 20.087 -9.256 1.00 0.00 H new ATOM 0 HG12 VAL A 26 21.793 18.955 -8.079 1.00 0.00 H new ATOM 0 HG13 VAL A 26 22.845 20.064 -8.991 1.00 0.00 H new ATOM 0 HG21 VAL A 26 21.269 19.811 -11.566 1.00 0.00 H new ATOM 0 HG22 VAL A 26 23.048 19.755 -11.545 1.00 0.00 H new ATOM 0 HG23 VAL A 26 22.125 18.446 -12.321 1.00 0.00 H new ATOM 358 N GLY A 27 22.528 15.695 -8.282 1.00 0.00 N ATOM 359 CA GLY A 27 22.801 14.712 -7.206 1.00 0.00 C ATOM 360 C GLY A 27 23.541 13.421 -7.672 1.00 0.00 C ATOM 361 O GLY A 27 23.679 13.194 -8.882 1.00 0.00 O ATOM 0 H GLY A 27 21.669 15.519 -8.804 1.00 0.00 H new ATOM 0 HA2 GLY A 27 23.397 15.197 -6.433 1.00 0.00 H new ATOM 0 HA3 GLY A 27 21.855 14.426 -6.746 1.00 0.00 H new ATOM 365 N PRO A 28 24.008 12.516 -6.764 1.00 0.00 N ATOM 366 CA PRO A 28 24.650 11.236 -7.174 1.00 0.00 C ATOM 367 C PRO A 28 23.689 10.186 -7.823 1.00 0.00 C ATOM 368 O PRO A 28 22.470 10.372 -7.895 1.00 0.00 O ATOM 369 CB PRO A 28 25.293 10.788 -5.841 1.00 0.00 C ATOM 370 CG PRO A 28 24.370 11.344 -4.759 1.00 0.00 C ATOM 371 CD PRO A 28 23.972 12.714 -5.301 1.00 0.00 C ATOM 0 HA PRO A 28 25.362 11.351 -7.991 1.00 0.00 H new ATOM 0 HB2 PRO A 28 25.364 9.702 -5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 28 26.305 11.180 -5.738 1.00 0.00 H new ATOM 0 HG2 PRO A 28 23.501 10.705 -4.606 1.00 0.00 H new ATOM 0 HG3 PRO A 28 24.880 11.425 -3.799 1.00 0.00 H new ATOM 0 HD2 PRO A 28 22.981 13.011 -4.958 1.00 0.00 H new ATOM 0 HD3 PRO A 28 24.666 13.491 -4.982 1.00 0.00 H new ATOM 379 N HIS A 29 24.233 9.056 -8.295 1.00 0.00 N ATOM 380 CA HIS A 29 23.406 7.934 -8.824 1.00 0.00 C ATOM 381 C HIS A 29 22.505 7.262 -7.730 1.00 0.00 C ATOM 382 O HIS A 29 22.996 6.904 -6.652 1.00 0.00 O ATOM 383 CB HIS A 29 24.327 6.921 -9.558 1.00 0.00 C ATOM 384 CG HIS A 29 25.313 6.098 -8.719 1.00 0.00 C ATOM 385 ND1 HIS A 29 26.489 6.606 -8.184 1.00 0.00 N ATOM 386 CD2 HIS A 29 25.192 4.728 -8.442 1.00 0.00 C ATOM 387 CE1 HIS A 29 26.994 5.454 -7.639 1.00 0.00 C ATOM 388 NE2 HIS A 29 26.282 4.287 -7.716 1.00 0.00 N ATOM 0 H HIS A 29 25.238 8.883 -8.326 1.00 0.00 H new ATOM 0 HA HIS A 29 22.695 8.341 -9.543 1.00 0.00 H new ATOM 0 HB2 HIS A 29 23.689 6.224 -10.101 1.00 0.00 H new ATOM 0 HB3 HIS A 29 24.902 7.472 -10.302 1.00 0.00 H new ATOM 0 HD2 HIS A 29 24.365 4.107 -8.752 1.00 0.00 H new ATOM 0 HE1 HIS A 29 27.956 5.467 -7.148 1.00 0.00 H new ATOM 0 HE2 HIS A 29 26.494 3.361 -7.345 1.00 0.00 H new ATOM 396 N LEU A 30 21.198 7.096 -7.993 1.00 0.00 N ATOM 397 CA LEU A 30 20.273 6.395 -7.041 1.00 0.00 C ATOM 398 C LEU A 30 19.997 4.877 -7.316 1.00 0.00 C ATOM 399 O LEU A 30 19.331 4.240 -6.494 1.00 0.00 O ATOM 400 CB LEU A 30 18.975 7.229 -6.841 1.00 0.00 C ATOM 401 CG LEU A 30 19.128 8.611 -6.146 1.00 0.00 C ATOM 402 CD1 LEU A 30 17.774 9.336 -6.094 1.00 0.00 C ATOM 403 CD2 LEU A 30 19.694 8.553 -4.714 1.00 0.00 C ATOM 0 H LEU A 30 20.746 7.429 -8.845 1.00 0.00 H new ATOM 0 HA LEU A 30 20.818 6.347 -6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.521 7.389 -7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.274 6.632 -6.258 1.00 0.00 H new ATOM 0 HG LEU A 30 19.853 9.149 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.897 10.302 -5.605 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.403 9.487 -7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.060 8.733 -5.533 1.00 0.00 H new ATOM 0 HD21 LEU A 30 19.765 9.563 -4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.033 7.956 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.685 8.099 -4.732 1.00 0.00 H new ATOM 415 N ASN A 31 20.569 4.257 -8.371 1.00 0.00 N ATOM 416 CA ASN A 31 20.734 2.777 -8.444 1.00 0.00 C ATOM 417 C ASN A 31 21.735 2.264 -7.356 1.00 0.00 C ATOM 418 O ASN A 31 22.920 2.616 -7.351 1.00 0.00 O ATOM 419 CB ASN A 31 21.103 2.319 -9.882 1.00 0.00 C ATOM 420 CG ASN A 31 22.407 2.863 -10.491 1.00 0.00 C ATOM 421 OD1 ASN A 31 22.547 4.054 -10.753 1.00 0.00 O ATOM 422 ND2 ASN A 31 23.398 2.041 -10.738 1.00 0.00 N ATOM 0 H ASN A 31 20.926 4.753 -9.187 1.00 0.00 H new ATOM 0 HA ASN A 31 19.774 2.314 -8.217 1.00 0.00 H new ATOM 0 HB2 ASN A 31 21.160 1.231 -9.883 1.00 0.00 H new ATOM 0 HB3 ASN A 31 20.282 2.596 -10.544 1.00 0.00 H new ATOM 0 HD21 ASN A 31 24.266 2.395 -11.141 1.00 0.00 H new ATOM 0 HD22 ASN A 31 23.301 1.048 -10.527 1.00 0.00 H new ATOM 429 N GLY A 32 21.211 1.518 -6.379 1.00 0.00 N ATOM 430 CA GLY A 32 21.996 1.101 -5.187 1.00 0.00 C ATOM 431 C GLY A 32 22.170 2.172 -4.092 1.00 0.00 C ATOM 432 O GLY A 32 23.294 2.412 -3.649 1.00 0.00 O ATOM 0 H GLY A 32 20.247 1.184 -6.379 1.00 0.00 H new ATOM 0 HA2 GLY A 32 21.513 0.230 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 32 22.984 0.783 -5.519 1.00 0.00 H new ATOM 436 N VAL A 33 21.065 2.789 -3.645 1.00 0.00 N ATOM 437 CA VAL A 33 21.050 3.699 -2.457 1.00 0.00 C ATOM 438 C VAL A 33 20.511 3.035 -1.142 1.00 0.00 C ATOM 439 O VAL A 33 21.018 3.363 -0.068 1.00 0.00 O ATOM 440 CB VAL A 33 20.372 5.066 -2.812 1.00 0.00 C ATOM 441 CG1 VAL A 33 18.836 4.998 -2.964 1.00 0.00 C ATOM 442 CG2 VAL A 33 20.731 6.184 -1.805 1.00 0.00 C ATOM 0 H VAL A 33 20.152 2.681 -4.086 1.00 0.00 H new ATOM 0 HA VAL A 33 22.090 3.914 -2.210 1.00 0.00 H new ATOM 0 HB VAL A 33 20.786 5.309 -3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.451 5.988 -3.210 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.580 4.301 -3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 33 18.392 4.658 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 33 20.235 7.110 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 33 20.401 5.895 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.810 6.336 -1.800 1.00 0.00 H new ATOM 452 N VAL A 34 19.504 2.134 -1.191 1.00 0.00 N ATOM 453 CA VAL A 34 18.900 1.509 0.028 1.00 0.00 C ATOM 454 C VAL A 34 19.916 0.483 0.637 1.00 0.00 C ATOM 455 O VAL A 34 20.226 -0.541 0.020 1.00 0.00 O ATOM 456 CB VAL A 34 17.493 0.866 -0.247 1.00 0.00 C ATOM 457 CG1 VAL A 34 16.769 0.507 1.075 1.00 0.00 C ATOM 458 CG2 VAL A 34 16.513 1.726 -1.078 1.00 0.00 C ATOM 0 H VAL A 34 19.084 1.816 -2.064 1.00 0.00 H new ATOM 0 HA VAL A 34 18.710 2.295 0.759 1.00 0.00 H new ATOM 0 HB VAL A 34 17.740 -0.016 -0.837 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.799 0.064 0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.371 -0.206 1.638 1.00 0.00 H new ATOM 0 HG13 VAL A 34 16.627 1.410 1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.575 1.186 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.323 2.665 -0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 34 16.950 1.934 -2.055 1.00 0.00 H new ATOM 468 N GLY A 35 20.485 0.817 1.807 1.00 0.00 N ATOM 469 CA GLY A 35 21.727 0.162 2.304 1.00 0.00 C ATOM 470 C GLY A 35 23.083 0.884 2.084 1.00 0.00 C ATOM 471 O GLY A 35 24.042 0.514 2.764 1.00 0.00 O ATOM 0 H GLY A 35 20.114 1.533 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 35 21.609 -0.003 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 35 21.794 -0.820 1.836 1.00 0.00 H new ATOM 475 N ARG A 36 23.212 1.875 1.176 1.00 0.00 N ATOM 476 CA ARG A 36 24.509 2.565 0.913 1.00 0.00 C ATOM 477 C ARG A 36 24.930 3.546 2.054 1.00 0.00 C ATOM 478 O ARG A 36 24.106 4.273 2.616 1.00 0.00 O ATOM 479 CB ARG A 36 24.416 3.282 -0.464 1.00 0.00 C ATOM 480 CG ARG A 36 25.743 3.909 -0.977 1.00 0.00 C ATOM 481 CD ARG A 36 25.730 4.376 -2.443 1.00 0.00 C ATOM 482 NE ARG A 36 24.951 5.635 -2.641 1.00 0.00 N ATOM 483 CZ ARG A 36 24.365 5.996 -3.783 1.00 0.00 C ATOM 484 NH1 ARG A 36 24.144 5.182 -4.779 1.00 0.00 N ATOM 485 NH2 ARG A 36 23.984 7.230 -3.930 1.00 0.00 N ATOM 0 H ARG A 36 22.438 2.221 0.609 1.00 0.00 H new ATOM 0 HA ARG A 36 25.299 1.814 0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 36 24.061 2.566 -1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 36 23.664 4.068 -0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 36 25.991 4.761 -0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.542 3.178 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 36 26.755 4.531 -2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 36 25.306 3.589 -3.067 1.00 0.00 H new ATOM 0 HE ARG A 36 24.861 6.265 -1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 36 24.425 4.204 -4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.690 5.524 -5.626 1.00 0.00 H new ATOM 0 HH21 ARG A 36 24.135 7.903 -3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 36 23.534 7.525 -4.797 1.00 0.00 H new ATOM 499 N THR A 37 26.240 3.606 2.340 1.00 0.00 N ATOM 500 CA THR A 37 26.823 4.516 3.368 1.00 0.00 C ATOM 501 C THR A 37 26.561 6.035 3.085 1.00 0.00 C ATOM 502 O THR A 37 26.632 6.494 1.937 1.00 0.00 O ATOM 503 CB THR A 37 28.326 4.135 3.541 1.00 0.00 C ATOM 504 OG1 THR A 37 28.454 2.746 3.856 1.00 0.00 O ATOM 505 CG2 THR A 37 29.070 4.878 4.663 1.00 0.00 C ATOM 0 H THR A 37 26.936 3.028 1.870 1.00 0.00 H new ATOM 0 HA THR A 37 26.314 4.372 4.321 1.00 0.00 H new ATOM 0 HB THR A 37 28.770 4.413 2.585 1.00 0.00 H new ATOM 0 HG1 THR A 37 27.645 2.439 4.317 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.106 4.540 4.699 1.00 0.00 H new ATOM 0 HG22 THR A 37 29.044 5.950 4.469 1.00 0.00 H new ATOM 0 HG23 THR A 37 28.588 4.671 5.618 1.00 0.00 H new ATOM 513 N VAL A 38 26.235 6.809 4.141 1.00 0.00 N ATOM 514 CA VAL A 38 25.961 8.276 4.017 1.00 0.00 C ATOM 515 C VAL A 38 27.274 9.042 3.623 1.00 0.00 C ATOM 516 O VAL A 38 28.308 8.914 4.286 1.00 0.00 O ATOM 517 CB VAL A 38 25.286 8.878 5.300 1.00 0.00 C ATOM 518 CG1 VAL A 38 24.922 10.372 5.125 1.00 0.00 C ATOM 519 CG2 VAL A 38 23.988 8.171 5.756 1.00 0.00 C ATOM 0 H VAL A 38 26.152 6.453 5.093 1.00 0.00 H new ATOM 0 HA VAL A 38 25.234 8.410 3.216 1.00 0.00 H new ATOM 0 HB VAL A 38 26.055 8.729 6.058 1.00 0.00 H new ATOM 0 HG11 VAL A 38 24.458 10.743 6.039 1.00 0.00 H new ATOM 0 HG12 VAL A 38 25.826 10.945 4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 38 24.225 10.482 4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 38 23.601 8.662 6.649 1.00 0.00 H new ATOM 0 HG22 VAL A 38 23.245 8.226 4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 38 24.202 7.126 5.980 1.00 0.00 H new ATOM 529 N ALA A 39 27.222 9.796 2.505 1.00 0.00 N ATOM 530 CA ALA A 39 28.432 10.319 1.801 1.00 0.00 C ATOM 531 C ALA A 39 29.425 9.238 1.232 1.00 0.00 C ATOM 532 O ALA A 39 30.646 9.357 1.368 1.00 0.00 O ATOM 533 CB ALA A 39 29.094 11.443 2.631 1.00 0.00 C ATOM 0 H ALA A 39 26.345 10.064 2.058 1.00 0.00 H new ATOM 0 HA ALA A 39 28.074 10.764 0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 39 29.974 11.814 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 39 28.384 12.258 2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 39 29.391 11.050 3.603 1.00 0.00 H new ATOM 539 N GLY A 40 28.894 8.197 0.560 1.00 0.00 N ATOM 540 CA GLY A 40 29.696 7.009 0.143 1.00 0.00 C ATOM 541 C GLY A 40 30.114 6.850 -1.337 1.00 0.00 C ATOM 542 O GLY A 40 30.844 5.905 -1.639 1.00 0.00 O ATOM 0 H GLY A 40 27.912 8.147 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 40 30.607 7.005 0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 40 29.129 6.120 0.419 1.00 0.00 H new ATOM 546 N VAL A 41 29.684 7.727 -2.260 1.00 0.00 N ATOM 547 CA VAL A 41 30.101 7.669 -3.694 1.00 0.00 C ATOM 548 C VAL A 41 31.465 8.416 -3.858 1.00 0.00 C ATOM 549 O VAL A 41 31.533 9.650 -3.887 1.00 0.00 O ATOM 550 CB VAL A 41 28.955 8.195 -4.628 1.00 0.00 C ATOM 551 CG1 VAL A 41 29.346 8.248 -6.125 1.00 0.00 C ATOM 552 CG2 VAL A 41 27.657 7.359 -4.537 1.00 0.00 C ATOM 0 H VAL A 41 29.044 8.493 -2.049 1.00 0.00 H new ATOM 0 HA VAL A 41 30.267 6.638 -4.008 1.00 0.00 H new ATOM 0 HB VAL A 41 28.783 9.204 -4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 41 28.504 8.621 -6.708 1.00 0.00 H new ATOM 0 HG12 VAL A 41 30.200 8.913 -6.255 1.00 0.00 H new ATOM 0 HG13 VAL A 41 29.610 7.247 -6.468 1.00 0.00 H new ATOM 0 HG21 VAL A 41 26.907 7.778 -5.208 1.00 0.00 H new ATOM 0 HG22 VAL A 41 27.867 6.329 -4.825 1.00 0.00 H new ATOM 0 HG23 VAL A 41 27.281 7.381 -3.514 1.00 0.00 H new ATOM 562 N ASP A 42 32.544 7.624 -3.980 1.00 0.00 N ATOM 563 CA ASP A 42 33.941 8.127 -4.063 1.00 0.00 C ATOM 564 C ASP A 42 34.268 8.890 -5.391 1.00 0.00 C ATOM 565 O ASP A 42 34.588 8.278 -6.414 1.00 0.00 O ATOM 566 CB ASP A 42 34.884 6.930 -3.749 1.00 0.00 C ATOM 567 CG ASP A 42 34.831 5.634 -4.581 1.00 0.00 C ATOM 568 OD1 ASP A 42 34.888 5.852 -5.929 1.00 0.00 O ATOM 569 OD2 ASP A 42 34.751 4.523 -4.068 1.00 0.00 O ATOM 0 H ASP A 42 32.479 6.607 -4.025 1.00 0.00 H new ATOM 0 HA ASP A 42 34.098 8.908 -3.319 1.00 0.00 H new ATOM 0 HB2 ASP A 42 35.906 7.305 -3.809 1.00 0.00 H new ATOM 0 HB3 ASP A 42 34.708 6.649 -2.711 1.00 0.00 H new ATOM 574 N GLY A 43 34.138 10.222 -5.365 1.00 0.00 N ATOM 575 CA GLY A 43 34.012 11.034 -6.607 1.00 0.00 C ATOM 576 C GLY A 43 33.083 12.264 -6.490 1.00 0.00 C ATOM 577 O GLY A 43 33.451 13.347 -6.947 1.00 0.00 O ATOM 0 H GLY A 43 34.116 10.770 -4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 43 35.004 11.374 -6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 43 33.642 10.393 -7.407 1.00 0.00 H new ATOM 581 N PHE A 44 31.882 12.106 -5.902 1.00 0.00 N ATOM 582 CA PHE A 44 30.943 13.235 -5.667 1.00 0.00 C ATOM 583 C PHE A 44 31.371 14.119 -4.447 1.00 0.00 C ATOM 584 O PHE A 44 31.635 13.612 -3.350 1.00 0.00 O ATOM 585 CB PHE A 44 29.526 12.621 -5.491 1.00 0.00 C ATOM 586 CG PHE A 44 28.374 13.641 -5.540 1.00 0.00 C ATOM 587 CD1 PHE A 44 27.804 14.019 -6.760 1.00 0.00 C ATOM 588 CD2 PHE A 44 27.930 14.246 -4.361 1.00 0.00 C ATOM 589 CE1 PHE A 44 26.811 14.996 -6.800 1.00 0.00 C ATOM 590 CE2 PHE A 44 26.943 15.224 -4.400 1.00 0.00 C ATOM 591 CZ PHE A 44 26.386 15.601 -5.620 1.00 0.00 C ATOM 0 H PHE A 44 31.532 11.205 -5.577 1.00 0.00 H new ATOM 0 HA PHE A 44 30.951 13.918 -6.517 1.00 0.00 H new ATOM 0 HB2 PHE A 44 29.368 11.876 -6.271 1.00 0.00 H new ATOM 0 HB3 PHE A 44 29.488 12.096 -4.537 1.00 0.00 H new ATOM 0 HD1 PHE A 44 28.135 13.551 -7.676 1.00 0.00 H new ATOM 0 HD2 PHE A 44 28.357 13.952 -3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 44 26.372 15.283 -7.744 1.00 0.00 H new ATOM 0 HE2 PHE A 44 26.608 15.691 -3.486 1.00 0.00 H new ATOM 0 HZ PHE A 44 25.623 16.364 -5.651 1.00 0.00 H new ATOM 601 N ASN A 45 31.390 15.453 -4.629 1.00 0.00 N ATOM 602 CA ASN A 45 31.749 16.408 -3.544 1.00 0.00 C ATOM 603 C ASN A 45 30.539 16.691 -2.587 1.00 0.00 C ATOM 604 O ASN A 45 29.832 17.696 -2.718 1.00 0.00 O ATOM 605 CB ASN A 45 32.340 17.672 -4.232 1.00 0.00 C ATOM 606 CG ASN A 45 33.057 18.650 -3.298 1.00 0.00 C ATOM 607 OD1 ASN A 45 34.267 18.602 -3.113 1.00 0.00 O ATOM 608 ND2 ASN A 45 32.350 19.563 -2.679 1.00 0.00 N ATOM 0 H ASN A 45 31.162 15.902 -5.516 1.00 0.00 H new ATOM 0 HA ASN A 45 32.502 15.989 -2.877 1.00 0.00 H new ATOM 0 HB2 ASN A 45 33.041 17.352 -5.003 1.00 0.00 H new ATOM 0 HB3 ASN A 45 31.532 18.203 -4.736 1.00 0.00 H new ATOM 0 HD21 ASN A 45 32.808 20.224 -2.051 1.00 0.00 H new ATOM 0 HD22 ASN A 45 31.342 19.613 -2.825 1.00 0.00 H new ATOM 615 N TYR A 46 30.342 15.810 -1.592 1.00 0.00 N ATOM 616 CA TYR A 46 29.279 15.966 -0.558 1.00 0.00 C ATOM 617 C TYR A 46 29.581 17.122 0.459 1.00 0.00 C ATOM 618 O TYR A 46 30.741 17.359 0.814 1.00 0.00 O ATOM 619 CB TYR A 46 29.104 14.613 0.196 1.00 0.00 C ATOM 620 CG TYR A 46 28.563 13.414 -0.610 1.00 0.00 C ATOM 621 CD1 TYR A 46 27.187 13.240 -0.787 1.00 0.00 C ATOM 622 CD2 TYR A 46 29.445 12.461 -1.133 1.00 0.00 C ATOM 623 CE1 TYR A 46 26.699 12.122 -1.461 1.00 0.00 C ATOM 624 CE2 TYR A 46 28.955 11.346 -1.808 1.00 0.00 C ATOM 625 CZ TYR A 46 27.582 11.163 -1.954 1.00 0.00 C ATOM 626 OH TYR A 46 27.122 10.013 -2.547 1.00 0.00 O ATOM 0 H TYR A 46 30.907 14.969 -1.473 1.00 0.00 H new ATOM 0 HA TYR A 46 28.356 16.241 -1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 46 30.072 14.331 0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 46 28.434 14.782 1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 46 26.498 13.976 -0.399 1.00 0.00 H new ATOM 0 HD2 TYR A 46 30.510 12.591 -1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 46 25.635 11.999 -1.601 1.00 0.00 H new ATOM 0 HE2 TYR A 46 29.642 10.621 -2.220 1.00 0.00 H new ATOM 0 HH TYR A 46 26.153 9.945 -2.420 1.00 0.00 H new ATOM 636 N SER A 47 28.544 17.830 0.958 1.00 0.00 N ATOM 637 CA SER A 47 28.739 18.910 1.973 1.00 0.00 C ATOM 638 C SER A 47 29.219 18.401 3.377 1.00 0.00 C ATOM 639 O SER A 47 29.007 17.239 3.742 1.00 0.00 O ATOM 640 CB SER A 47 27.461 19.790 2.046 1.00 0.00 C ATOM 641 OG SER A 47 26.397 19.176 2.780 1.00 0.00 O ATOM 0 H SER A 47 27.573 17.682 0.684 1.00 0.00 H new ATOM 0 HA SER A 47 29.571 19.528 1.635 1.00 0.00 H new ATOM 0 HB2 SER A 47 27.710 20.744 2.510 1.00 0.00 H new ATOM 0 HB3 SER A 47 27.118 20.007 1.034 1.00 0.00 H new ATOM 0 HG SER A 47 25.797 19.869 3.127 1.00 0.00 H new ATOM 647 N ASP A 48 29.865 19.274 4.180 1.00 0.00 N ATOM 648 CA ASP A 48 30.397 18.893 5.523 1.00 0.00 C ATOM 649 C ASP A 48 29.381 18.272 6.553 1.00 0.00 C ATOM 650 O ASP A 48 29.801 17.296 7.181 1.00 0.00 O ATOM 651 CB ASP A 48 31.179 20.075 6.157 1.00 0.00 C ATOM 652 CG ASP A 48 32.358 19.704 7.070 1.00 0.00 C ATOM 653 OD1 ASP A 48 32.090 18.655 7.914 1.00 0.00 O ATOM 654 OD2 ASP A 48 33.425 20.309 7.044 1.00 0.00 O ATOM 0 H ASP A 48 30.035 20.248 3.929 1.00 0.00 H new ATOM 0 HA ASP A 48 31.064 18.059 5.304 1.00 0.00 H new ATOM 0 HB2 ASP A 48 31.556 20.706 5.352 1.00 0.00 H new ATOM 0 HB3 ASP A 48 30.478 20.678 6.733 1.00 0.00 H new ATOM 659 N PRO A 49 28.120 18.743 6.787 1.00 0.00 N ATOM 660 CA PRO A 49 27.119 17.982 7.586 1.00 0.00 C ATOM 661 C PRO A 49 26.553 16.669 6.950 1.00 0.00 C ATOM 662 O PRO A 49 26.209 15.756 7.701 1.00 0.00 O ATOM 663 CB PRO A 49 26.057 19.049 7.901 1.00 0.00 C ATOM 664 CG PRO A 49 26.190 20.114 6.814 1.00 0.00 C ATOM 665 CD PRO A 49 27.614 20.029 6.271 1.00 0.00 C ATOM 0 HA PRO A 49 27.576 17.543 8.473 1.00 0.00 H new ATOM 0 HB2 PRO A 49 25.057 18.615 7.901 1.00 0.00 H new ATOM 0 HB3 PRO A 49 26.218 19.479 8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 49 25.464 19.945 6.019 1.00 0.00 H new ATOM 0 HG3 PRO A 49 25.992 21.106 7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 49 27.627 20.054 5.181 1.00 0.00 H new ATOM 0 HD3 PRO A 49 28.223 20.864 6.617 1.00 0.00 H new ATOM 673 N MET A 50 26.495 16.529 5.609 1.00 0.00 N ATOM 674 CA MET A 50 26.315 15.204 4.939 1.00 0.00 C ATOM 675 C MET A 50 27.493 14.196 5.189 1.00 0.00 C ATOM 676 O MET A 50 27.241 13.054 5.581 1.00 0.00 O ATOM 677 CB MET A 50 26.007 15.476 3.440 1.00 0.00 C ATOM 678 CG MET A 50 25.661 14.235 2.590 1.00 0.00 C ATOM 679 SD MET A 50 24.287 13.302 3.297 1.00 0.00 S ATOM 680 CE MET A 50 22.889 14.123 2.518 1.00 0.00 C ATOM 0 H MET A 50 26.569 17.312 4.960 1.00 0.00 H new ATOM 0 HA MET A 50 25.472 14.678 5.387 1.00 0.00 H new ATOM 0 HB2 MET A 50 25.175 16.177 3.381 1.00 0.00 H new ATOM 0 HB3 MET A 50 26.871 15.969 2.995 1.00 0.00 H new ATOM 0 HG2 MET A 50 25.406 14.547 1.577 1.00 0.00 H new ATOM 0 HG3 MET A 50 26.537 13.591 2.514 1.00 0.00 H new ATOM 0 HE1 MET A 50 21.978 13.896 3.072 1.00 0.00 H new ATOM 0 HE2 MET A 50 23.054 15.200 2.517 1.00 0.00 H new ATOM 0 HE3 MET A 50 22.786 13.771 1.491 1.00 0.00 H new ATOM 690 N LYS A 51 28.760 14.626 5.028 1.00 0.00 N ATOM 691 CA LYS A 51 29.959 13.858 5.483 1.00 0.00 C ATOM 692 C LYS A 51 30.011 13.510 7.011 1.00 0.00 C ATOM 693 O LYS A 51 30.278 12.357 7.360 1.00 0.00 O ATOM 694 CB LYS A 51 31.240 14.602 5.010 1.00 0.00 C ATOM 695 CG LYS A 51 31.449 14.687 3.476 1.00 0.00 C ATOM 696 CD LYS A 51 32.657 15.546 3.036 1.00 0.00 C ATOM 697 CE LYS A 51 34.060 15.024 3.403 1.00 0.00 C ATOM 698 NZ LYS A 51 34.408 13.794 2.664 1.00 0.00 N ATOM 0 H LYS A 51 28.992 15.513 4.581 1.00 0.00 H new ATOM 0 HA LYS A 51 29.889 12.875 5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 51 31.216 15.616 5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 51 32.107 14.107 5.448 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.576 13.678 3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.546 15.095 3.022 1.00 0.00 H new ATOM 0 HD2 LYS A 51 32.612 15.663 1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.542 16.539 3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 51 34.800 15.795 3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 51 34.104 14.827 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 35.359 13.479 2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 33.718 13.048 2.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 34.392 13.987 1.642 1.00 0.00 H new ATOM 711 N ALA A 52 29.727 14.469 7.910 1.00 0.00 N ATOM 712 CA ALA A 52 29.601 14.205 9.369 1.00 0.00 C ATOM 713 C ALA A 52 28.345 13.424 9.892 1.00 0.00 C ATOM 714 O ALA A 52 28.379 12.967 11.037 1.00 0.00 O ATOM 715 CB ALA A 52 29.697 15.586 10.036 1.00 0.00 C ATOM 0 H ALA A 52 29.578 15.445 7.656 1.00 0.00 H new ATOM 0 HA ALA A 52 30.394 13.503 9.628 1.00 0.00 H new ATOM 0 HB1 ALA A 52 29.612 15.475 11.117 1.00 0.00 H new ATOM 0 HB2 ALA A 52 30.657 16.042 9.792 1.00 0.00 H new ATOM 0 HB3 ALA A 52 28.890 16.223 9.672 1.00 0.00 H new ATOM 721 N HIS A 53 27.263 13.250 9.103 1.00 0.00 N ATOM 722 CA HIS A 53 26.063 12.462 9.516 1.00 0.00 C ATOM 723 C HIS A 53 26.349 10.948 9.813 1.00 0.00 C ATOM 724 O HIS A 53 26.019 10.475 10.904 1.00 0.00 O ATOM 725 CB HIS A 53 24.958 12.710 8.447 1.00 0.00 C ATOM 726 CG HIS A 53 23.571 12.133 8.748 1.00 0.00 C ATOM 727 ND1 HIS A 53 23.140 10.882 8.332 1.00 0.00 N ATOM 728 CD2 HIS A 53 22.535 12.810 9.408 1.00 0.00 C ATOM 729 CE1 HIS A 53 21.855 10.916 8.802 1.00 0.00 C ATOM 730 NE2 HIS A 53 21.394 12.030 9.451 1.00 0.00 N ATOM 0 H HIS A 53 27.188 13.646 8.166 1.00 0.00 H new ATOM 0 HA HIS A 53 25.716 12.812 10.488 1.00 0.00 H new ATOM 0 HB2 HIS A 53 24.856 13.786 8.306 1.00 0.00 H new ATOM 0 HB3 HIS A 53 25.301 12.295 7.499 1.00 0.00 H new ATOM 0 HD2 HIS A 53 22.617 13.803 9.825 1.00 0.00 H new ATOM 0 HE1 HIS A 53 21.205 10.065 8.661 1.00 0.00 H new ATOM 0 HE2 HIS A 53 20.476 12.227 9.850 1.00 0.00 H new ATOM 738 N GLY A 54 26.968 10.209 8.872 1.00 0.00 N ATOM 739 CA GLY A 54 27.400 8.809 9.119 1.00 0.00 C ATOM 740 C GLY A 54 26.310 7.714 9.042 1.00 0.00 C ATOM 741 O GLY A 54 25.119 7.966 8.843 1.00 0.00 O ATOM 0 H GLY A 54 27.182 10.552 7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 54 28.179 8.563 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 54 27.856 8.765 10.108 1.00 0.00 H new ATOM 745 N GLY A 55 26.755 6.459 9.191 1.00 0.00 N ATOM 746 CA GLY A 55 25.860 5.281 9.045 1.00 0.00 C ATOM 747 C GLY A 55 25.498 4.915 7.586 1.00 0.00 C ATOM 748 O GLY A 55 26.288 5.118 6.660 1.00 0.00 O ATOM 0 H GLY A 55 27.723 6.224 9.411 1.00 0.00 H new ATOM 0 HA2 GLY A 55 26.338 4.420 9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 55 24.939 5.472 9.595 1.00 0.00 H new ATOM 752 N ASP A 56 24.301 4.343 7.390 1.00 0.00 N ATOM 753 CA ASP A 56 23.829 3.905 6.043 1.00 0.00 C ATOM 754 C ASP A 56 22.381 4.397 5.748 1.00 0.00 C ATOM 755 O ASP A 56 21.567 4.610 6.655 1.00 0.00 O ATOM 756 CB ASP A 56 23.940 2.359 5.900 1.00 0.00 C ATOM 757 CG ASP A 56 25.359 1.778 6.001 1.00 0.00 C ATOM 758 OD1 ASP A 56 26.214 1.899 5.126 1.00 0.00 O ATOM 759 OD2 ASP A 56 25.565 1.136 7.188 1.00 0.00 O ATOM 0 H ASP A 56 23.632 4.167 8.140 1.00 0.00 H new ATOM 0 HA ASP A 56 24.479 4.365 5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 56 23.323 1.897 6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 56 23.517 2.071 4.937 1.00 0.00 H new ATOM 764 N TRP A 57 22.038 4.509 4.451 1.00 0.00 N ATOM 765 CA TRP A 57 20.662 4.851 3.997 1.00 0.00 C ATOM 766 C TRP A 57 19.665 3.652 4.113 1.00 0.00 C ATOM 767 O TRP A 57 19.235 3.033 3.136 1.00 0.00 O ATOM 768 CB TRP A 57 20.745 5.453 2.566 1.00 0.00 C ATOM 769 CG TRP A 57 21.287 6.886 2.477 1.00 0.00 C ATOM 770 CD1 TRP A 57 22.492 7.271 1.854 1.00 0.00 C ATOM 771 CD2 TRP A 57 20.772 8.043 3.043 1.00 0.00 C ATOM 772 NE1 TRP A 57 22.726 8.650 1.992 1.00 0.00 N ATOM 773 CE2 TRP A 57 21.665 9.103 2.752 1.00 0.00 C ATOM 774 CE3 TRP A 57 19.656 8.261 3.894 1.00 0.00 C ATOM 775 CZ2 TRP A 57 21.463 10.380 3.321 1.00 0.00 C ATOM 776 CZ3 TRP A 57 19.486 9.525 4.456 1.00 0.00 C ATOM 777 CH2 TRP A 57 20.378 10.569 4.177 1.00 0.00 C ATOM 0 H TRP A 57 22.698 4.367 3.686 1.00 0.00 H new ATOM 0 HA TRP A 57 20.242 5.603 4.665 1.00 0.00 H new ATOM 0 HB2 TRP A 57 21.376 4.807 1.956 1.00 0.00 H new ATOM 0 HB3 TRP A 57 19.748 5.433 2.125 1.00 0.00 H new ATOM 0 HD1 TRP A 57 23.152 6.591 1.336 1.00 0.00 H new ATOM 0 HE1 TRP A 57 23.503 9.193 1.616 1.00 0.00 H new ATOM 0 HE3 TRP A 57 18.955 7.466 4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 22.136 11.195 3.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 18.652 9.703 5.118 1.00 0.00 H new ATOM 0 HH2 TRP A 57 20.223 11.536 4.632 1.00 0.00 H new ATOM 788 N THR A 58 19.280 3.374 5.362 1.00 0.00 N ATOM 789 CA THR A 58 18.241 2.376 5.732 1.00 0.00 C ATOM 790 C THR A 58 16.784 2.878 5.405 1.00 0.00 C ATOM 791 O THR A 58 16.585 4.093 5.261 1.00 0.00 O ATOM 792 CB THR A 58 18.415 2.040 7.253 1.00 0.00 C ATOM 793 OG1 THR A 58 18.235 3.192 8.072 1.00 0.00 O ATOM 794 CG2 THR A 58 19.762 1.403 7.645 1.00 0.00 C ATOM 0 H THR A 58 19.685 3.842 6.173 1.00 0.00 H new ATOM 0 HA THR A 58 18.375 1.474 5.134 1.00 0.00 H new ATOM 0 HB THR A 58 17.637 1.296 7.425 1.00 0.00 H new ATOM 0 HG1 THR A 58 18.349 2.945 9.014 1.00 0.00 H new ATOM 0 HG21 THR A 58 19.776 1.212 8.718 1.00 0.00 H new ATOM 0 HG22 THR A 58 19.890 0.463 7.108 1.00 0.00 H new ATOM 0 HG23 THR A 58 20.574 2.082 7.387 1.00 0.00 H new ATOM 802 N PRO A 59 15.718 2.026 5.306 1.00 0.00 N ATOM 803 CA PRO A 59 14.325 2.510 5.057 1.00 0.00 C ATOM 804 C PRO A 59 13.725 3.548 6.069 1.00 0.00 C ATOM 805 O PRO A 59 13.038 4.475 5.636 1.00 0.00 O ATOM 806 CB PRO A 59 13.531 1.196 4.906 1.00 0.00 C ATOM 807 CG PRO A 59 14.372 0.112 5.582 1.00 0.00 C ATOM 808 CD PRO A 59 15.822 0.556 5.393 1.00 0.00 C ATOM 0 HA PRO A 59 14.283 3.146 4.173 1.00 0.00 H new ATOM 0 HB2 PRO A 59 12.550 1.277 5.375 1.00 0.00 H new ATOM 0 HB3 PRO A 59 13.363 0.960 3.855 1.00 0.00 H new ATOM 0 HG2 PRO A 59 14.122 0.021 6.639 1.00 0.00 H new ATOM 0 HG3 PRO A 59 14.196 -0.863 5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 59 16.450 0.246 6.228 1.00 0.00 H new ATOM 0 HD3 PRO A 59 16.259 0.129 4.490 1.00 0.00 H new ATOM 816 N GLU A 60 14.045 3.457 7.375 1.00 0.00 N ATOM 817 CA GLU A 60 13.803 4.559 8.354 1.00 0.00 C ATOM 818 C GLU A 60 14.626 5.874 8.099 1.00 0.00 C ATOM 819 O GLU A 60 14.026 6.952 8.073 1.00 0.00 O ATOM 820 CB GLU A 60 13.997 3.972 9.779 1.00 0.00 C ATOM 821 CG GLU A 60 13.528 4.898 10.930 1.00 0.00 C ATOM 822 CD GLU A 60 13.742 4.301 12.318 1.00 0.00 C ATOM 823 OE1 GLU A 60 14.766 4.454 12.976 1.00 0.00 O ATOM 824 OE2 GLU A 60 12.669 3.580 12.746 1.00 0.00 O ATOM 0 H GLU A 60 14.475 2.629 7.788 1.00 0.00 H new ATOM 0 HA GLU A 60 12.779 4.912 8.228 1.00 0.00 H new ATOM 0 HB2 GLU A 60 13.455 3.029 9.846 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.053 3.743 9.922 1.00 0.00 H new ATOM 0 HG2 GLU A 60 14.063 5.845 10.864 1.00 0.00 H new ATOM 0 HG3 GLU A 60 12.469 5.120 10.798 1.00 0.00 H new ATOM 831 N ALA A 61 15.961 5.808 7.894 1.00 0.00 N ATOM 832 CA ALA A 61 16.779 6.990 7.488 1.00 0.00 C ATOM 833 C ALA A 61 16.370 7.691 6.147 1.00 0.00 C ATOM 834 O ALA A 61 16.252 8.920 6.116 1.00 0.00 O ATOM 835 CB ALA A 61 18.254 6.544 7.484 1.00 0.00 C ATOM 0 H ALA A 61 16.502 4.950 8.002 1.00 0.00 H new ATOM 0 HA ALA A 61 16.594 7.778 8.218 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.887 7.382 7.191 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.535 6.208 8.482 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.385 5.726 6.776 1.00 0.00 H new ATOM 841 N LEU A 62 16.093 6.924 5.073 1.00 0.00 N ATOM 842 CA LEU A 62 15.411 7.444 3.853 1.00 0.00 C ATOM 843 C LEU A 62 13.975 8.016 4.088 1.00 0.00 C ATOM 844 O LEU A 62 13.707 9.111 3.596 1.00 0.00 O ATOM 845 CB LEU A 62 15.398 6.351 2.747 1.00 0.00 C ATOM 846 CG LEU A 62 16.758 5.992 2.096 1.00 0.00 C ATOM 847 CD1 LEU A 62 16.612 4.716 1.256 1.00 0.00 C ATOM 848 CD2 LEU A 62 17.303 7.121 1.200 1.00 0.00 C ATOM 0 H LEU A 62 16.330 5.933 5.019 1.00 0.00 H new ATOM 0 HA LEU A 62 15.999 8.303 3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 62 14.977 5.441 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 62 14.720 6.676 1.958 1.00 0.00 H new ATOM 0 HG LEU A 62 17.468 5.840 2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 62 17.571 4.468 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.291 3.894 1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.870 4.878 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 62 18.257 6.816 0.770 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.592 7.325 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.446 8.022 1.796 1.00 0.00 H new ATOM 860 N GLN A 63 13.066 7.362 4.848 1.00 0.00 N ATOM 861 CA GLN A 63 11.787 8.004 5.283 1.00 0.00 C ATOM 862 C GLN A 63 11.921 9.351 6.067 1.00 0.00 C ATOM 863 O GLN A 63 11.195 10.295 5.744 1.00 0.00 O ATOM 864 CB GLN A 63 10.868 7.008 6.041 1.00 0.00 C ATOM 865 CG GLN A 63 10.082 6.020 5.137 1.00 0.00 C ATOM 866 CD GLN A 63 8.689 5.679 5.669 1.00 0.00 C ATOM 867 OE1 GLN A 63 7.819 6.543 5.766 1.00 0.00 O ATOM 868 NE2 GLN A 63 8.427 4.445 6.024 1.00 0.00 N ATOM 0 H GLN A 63 13.184 6.403 5.173 1.00 0.00 H new ATOM 0 HA GLN A 63 11.317 8.287 4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 63 11.478 6.433 6.737 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.155 7.577 6.637 1.00 0.00 H new ATOM 0 HG2 GLN A 63 9.986 6.451 4.140 1.00 0.00 H new ATOM 0 HG3 GLN A 63 10.657 5.100 5.033 1.00 0.00 H new ATOM 0 HE21 GLN A 63 9.147 3.727 5.944 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.503 4.202 6.380 1.00 0.00 H new ATOM 877 N GLU A 64 12.839 9.474 7.043 1.00 0.00 N ATOM 878 CA GLU A 64 13.171 10.783 7.680 1.00 0.00 C ATOM 879 C GLU A 64 13.741 11.849 6.683 1.00 0.00 C ATOM 880 O GLU A 64 13.147 12.923 6.544 1.00 0.00 O ATOM 881 CB GLU A 64 14.103 10.554 8.908 1.00 0.00 C ATOM 882 CG GLU A 64 13.507 9.771 10.107 1.00 0.00 C ATOM 883 CD GLU A 64 12.315 10.432 10.799 1.00 0.00 C ATOM 884 OE1 GLU A 64 12.703 11.392 11.688 1.00 0.00 O ATOM 885 OE2 GLU A 64 11.148 10.130 10.566 1.00 0.00 O ATOM 0 H GLU A 64 13.371 8.687 7.415 1.00 0.00 H new ATOM 0 HA GLU A 64 12.234 11.218 8.028 1.00 0.00 H new ATOM 0 HB2 GLU A 64 14.991 10.024 8.565 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.433 11.528 9.270 1.00 0.00 H new ATOM 0 HG2 GLU A 64 13.201 8.785 9.758 1.00 0.00 H new ATOM 0 HG3 GLU A 64 14.294 9.618 10.845 1.00 0.00 H new ATOM 892 N PHE A 65 14.853 11.562 5.975 1.00 0.00 N ATOM 893 CA PHE A 65 15.434 12.488 4.957 1.00 0.00 C ATOM 894 C PHE A 65 14.511 12.856 3.747 1.00 0.00 C ATOM 895 O PHE A 65 14.473 14.020 3.354 1.00 0.00 O ATOM 896 CB PHE A 65 16.792 11.877 4.521 1.00 0.00 C ATOM 897 CG PHE A 65 17.684 12.778 3.647 1.00 0.00 C ATOM 898 CD1 PHE A 65 18.408 13.826 4.225 1.00 0.00 C ATOM 899 CD2 PHE A 65 17.791 12.547 2.271 1.00 0.00 C ATOM 900 CE1 PHE A 65 19.215 14.640 3.435 1.00 0.00 C ATOM 901 CE2 PHE A 65 18.606 13.359 1.485 1.00 0.00 C ATOM 902 CZ PHE A 65 19.311 14.409 2.065 1.00 0.00 C ATOM 0 H PHE A 65 15.376 10.693 6.084 1.00 0.00 H new ATOM 0 HA PHE A 65 15.563 13.464 5.424 1.00 0.00 H new ATOM 0 HB2 PHE A 65 17.350 11.605 5.417 1.00 0.00 H new ATOM 0 HB3 PHE A 65 16.595 10.954 3.975 1.00 0.00 H new ATOM 0 HD1 PHE A 65 18.341 14.004 5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 65 17.240 11.737 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 65 19.767 15.452 3.885 1.00 0.00 H new ATOM 0 HE2 PHE A 65 18.691 13.173 0.424 1.00 0.00 H new ATOM 0 HZ PHE A 65 19.933 15.045 1.453 1.00 0.00 H new ATOM 912 N LEU A 66 13.756 11.910 3.167 1.00 0.00 N ATOM 913 CA LEU A 66 12.731 12.229 2.131 1.00 0.00 C ATOM 914 C LEU A 66 11.409 12.885 2.664 1.00 0.00 C ATOM 915 O LEU A 66 10.731 13.540 1.874 1.00 0.00 O ATOM 916 CB LEU A 66 12.472 10.982 1.238 1.00 0.00 C ATOM 917 CG LEU A 66 13.707 10.331 0.547 1.00 0.00 C ATOM 918 CD1 LEU A 66 13.297 9.056 -0.202 1.00 0.00 C ATOM 919 CD2 LEU A 66 14.433 11.299 -0.401 1.00 0.00 C ATOM 0 H LEU A 66 13.827 10.917 3.389 1.00 0.00 H new ATOM 0 HA LEU A 66 13.159 13.023 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.989 10.222 1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.761 11.264 0.462 1.00 0.00 H new ATOM 0 HG LEU A 66 14.410 10.072 1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 66 14.173 8.616 -0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.869 8.342 0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.557 9.303 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.285 10.793 -0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.747 11.626 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.783 12.165 0.161 1.00 0.00 H new ATOM 931 N THR A 67 11.062 12.796 3.969 1.00 0.00 N ATOM 932 CA THR A 67 10.060 13.700 4.614 1.00 0.00 C ATOM 933 C THR A 67 10.499 15.209 4.629 1.00 0.00 C ATOM 934 O THR A 67 9.710 16.054 4.205 1.00 0.00 O ATOM 935 CB THR A 67 9.694 13.172 6.037 1.00 0.00 C ATOM 936 OG1 THR A 67 9.254 11.820 5.990 1.00 0.00 O ATOM 937 CG2 THR A 67 8.545 13.928 6.712 1.00 0.00 C ATOM 0 H THR A 67 11.460 12.105 4.606 1.00 0.00 H new ATOM 0 HA THR A 67 9.161 13.678 3.998 1.00 0.00 H new ATOM 0 HB THR A 67 10.617 13.305 6.601 1.00 0.00 H new ATOM 0 HG1 THR A 67 9.954 11.235 6.348 1.00 0.00 H new ATOM 0 HG21 THR A 67 8.355 13.498 7.695 1.00 0.00 H new ATOM 0 HG22 THR A 67 8.815 14.978 6.821 1.00 0.00 H new ATOM 0 HG23 THR A 67 7.647 13.846 6.100 1.00 0.00 H new ATOM 945 N ASN A 68 11.715 15.556 5.104 1.00 0.00 N ATOM 946 CA ASN A 68 12.303 16.913 4.913 1.00 0.00 C ATOM 947 C ASN A 68 13.874 16.795 4.908 1.00 0.00 C ATOM 948 O ASN A 68 14.438 16.505 5.973 1.00 0.00 O ATOM 949 CB ASN A 68 11.769 17.904 5.986 1.00 0.00 C ATOM 950 CG ASN A 68 12.135 19.377 5.731 1.00 0.00 C ATOM 951 OD1 ASN A 68 13.282 19.743 5.490 1.00 0.00 O ATOM 952 ND2 ASN A 68 11.190 20.280 5.799 1.00 0.00 N ATOM 0 H ASN A 68 12.315 14.917 5.625 1.00 0.00 H new ATOM 0 HA ASN A 68 11.997 17.324 3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 68 10.684 17.816 6.036 1.00 0.00 H new ATOM 0 HB3 ASN A 68 12.158 17.609 6.961 1.00 0.00 H new ATOM 0 HD21 ASN A 68 11.414 21.264 5.653 1.00 0.00 H new ATOM 0 HD22 ASN A 68 10.230 19.999 5.998 1.00 0.00 H new ATOM 959 N PRO A 69 14.629 17.023 3.790 1.00 0.00 N ATOM 960 CA PRO A 69 16.102 16.782 3.763 1.00 0.00 C ATOM 961 C PRO A 69 17.002 17.830 4.485 1.00 0.00 C ATOM 962 O PRO A 69 17.880 17.446 5.263 1.00 0.00 O ATOM 963 CB PRO A 69 16.376 16.620 2.258 1.00 0.00 C ATOM 964 CG PRO A 69 15.287 17.423 1.551 1.00 0.00 C ATOM 965 CD PRO A 69 14.059 17.312 2.457 1.00 0.00 C ATOM 0 HA PRO A 69 16.378 15.911 4.357 1.00 0.00 H new ATOM 0 HB2 PRO A 69 17.367 16.991 1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 69 16.342 15.571 1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 69 15.587 18.463 1.419 1.00 0.00 H new ATOM 0 HG3 PRO A 69 15.082 17.021 0.559 1.00 0.00 H new ATOM 0 HD2 PRO A 69 13.480 18.236 2.461 1.00 0.00 H new ATOM 0 HD3 PRO A 69 13.389 16.518 2.128 1.00 0.00 H new ATOM 973 N LYS A 70 16.770 19.131 4.248 1.00 0.00 N ATOM 974 CA LYS A 70 17.464 20.240 4.971 1.00 0.00 C ATOM 975 C LYS A 70 17.141 20.398 6.498 1.00 0.00 C ATOM 976 O LYS A 70 18.014 20.854 7.240 1.00 0.00 O ATOM 977 CB LYS A 70 17.255 21.560 4.177 1.00 0.00 C ATOM 978 CG LYS A 70 18.038 21.645 2.842 1.00 0.00 C ATOM 979 CD LYS A 70 17.755 22.943 2.061 1.00 0.00 C ATOM 980 CE LYS A 70 18.620 23.050 0.796 1.00 0.00 C ATOM 981 NZ LYS A 70 18.261 24.260 0.031 1.00 0.00 N ATOM 0 H LYS A 70 16.099 19.457 3.553 1.00 0.00 H new ATOM 0 HA LYS A 70 18.519 19.967 4.999 1.00 0.00 H new ATOM 0 HB2 LYS A 70 16.192 21.677 3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 70 17.549 22.398 4.809 1.00 0.00 H new ATOM 0 HG2 LYS A 70 19.106 21.577 3.048 1.00 0.00 H new ATOM 0 HG3 LYS A 70 17.778 20.789 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 70 16.701 22.978 1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 70 17.944 23.802 2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 70 19.674 23.084 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 70 18.480 22.165 0.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 18.853 24.320 -0.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 17.260 24.211 -0.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 18.417 25.102 0.621 1.00 0.00 H new ATOM 994 N ALA A 71 15.952 19.997 6.996 1.00 0.00 N ATOM 995 CA ALA A 71 15.730 19.766 8.452 1.00 0.00 C ATOM 996 C ALA A 71 16.510 18.561 9.082 1.00 0.00 C ATOM 997 O ALA A 71 17.056 18.710 10.178 1.00 0.00 O ATOM 998 CB ALA A 71 14.213 19.634 8.674 1.00 0.00 C ATOM 0 H ALA A 71 15.129 19.825 6.419 1.00 0.00 H new ATOM 0 HA ALA A 71 16.146 20.624 8.980 1.00 0.00 H new ATOM 0 HB1 ALA A 71 14.014 19.464 9.732 1.00 0.00 H new ATOM 0 HB2 ALA A 71 13.717 20.551 8.354 1.00 0.00 H new ATOM 0 HB3 ALA A 71 13.832 18.794 8.093 1.00 0.00 H new ATOM 1004 N VAL A 72 16.581 17.390 8.412 1.00 0.00 N ATOM 1005 CA VAL A 72 17.403 16.226 8.878 1.00 0.00 C ATOM 1006 C VAL A 72 18.946 16.494 8.775 1.00 0.00 C ATOM 1007 O VAL A 72 19.641 16.390 9.789 1.00 0.00 O ATOM 1008 CB VAL A 72 16.917 14.902 8.184 1.00 0.00 C ATOM 1009 CG1 VAL A 72 17.805 13.659 8.447 1.00 0.00 C ATOM 1010 CG2 VAL A 72 15.485 14.504 8.609 1.00 0.00 C ATOM 0 H VAL A 72 16.080 17.215 7.541 1.00 0.00 H new ATOM 0 HA VAL A 72 17.239 16.089 9.947 1.00 0.00 H new ATOM 0 HB VAL A 72 16.970 15.161 7.127 1.00 0.00 H new ATOM 0 HG11 VAL A 72 17.388 12.797 7.927 1.00 0.00 H new ATOM 0 HG12 VAL A 72 18.814 13.849 8.082 1.00 0.00 H new ATOM 0 HG13 VAL A 72 17.838 13.455 9.517 1.00 0.00 H new ATOM 0 HG21 VAL A 72 15.198 13.583 8.101 1.00 0.00 H new ATOM 0 HG22 VAL A 72 15.456 14.348 9.687 1.00 0.00 H new ATOM 0 HG23 VAL A 72 14.791 15.299 8.338 1.00 0.00 H new ATOM 1020 N VAL A 73 19.483 16.821 7.583 1.00 0.00 N ATOM 1021 CA VAL A 73 20.906 17.243 7.431 1.00 0.00 C ATOM 1022 C VAL A 73 20.916 18.801 7.303 1.00 0.00 C ATOM 1023 O VAL A 73 20.661 19.352 6.224 1.00 0.00 O ATOM 1024 CB VAL A 73 21.609 16.512 6.236 1.00 0.00 C ATOM 1025 CG1 VAL A 73 23.087 16.938 6.088 1.00 0.00 C ATOM 1026 CG2 VAL A 73 21.605 14.968 6.335 1.00 0.00 C ATOM 0 H VAL A 73 18.960 16.804 6.707 1.00 0.00 H new ATOM 0 HA VAL A 73 21.492 16.952 8.303 1.00 0.00 H new ATOM 0 HB VAL A 73 21.013 16.814 5.375 1.00 0.00 H new ATOM 0 HG11 VAL A 73 23.536 16.408 5.248 1.00 0.00 H new ATOM 0 HG12 VAL A 73 23.140 18.012 5.909 1.00 0.00 H new ATOM 0 HG13 VAL A 73 23.629 16.695 7.002 1.00 0.00 H new ATOM 0 HG21 VAL A 73 22.112 14.546 5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 73 22.124 14.660 7.243 1.00 0.00 H new ATOM 0 HG23 VAL A 73 20.577 14.608 6.365 1.00 0.00 H new ATOM 1036 N LYS A 74 21.253 19.508 8.398 1.00 0.00 N ATOM 1037 CA LYS A 74 21.307 20.997 8.416 1.00 0.00 C ATOM 1038 C LYS A 74 22.555 21.538 7.635 1.00 0.00 C ATOM 1039 O LYS A 74 23.666 21.608 8.166 1.00 0.00 O ATOM 1040 CB LYS A 74 21.231 21.446 9.900 1.00 0.00 C ATOM 1041 CG LYS A 74 21.017 22.966 10.100 1.00 0.00 C ATOM 1042 CD LYS A 74 20.863 23.398 11.577 1.00 0.00 C ATOM 1043 CE LYS A 74 22.135 23.330 12.448 1.00 0.00 C ATOM 1044 NZ LYS A 74 23.127 24.358 12.064 1.00 0.00 N ATOM 0 H LYS A 74 21.495 19.077 9.290 1.00 0.00 H new ATOM 0 HA LYS A 74 20.461 21.432 7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 74 20.417 20.910 10.387 1.00 0.00 H new ATOM 0 HB3 LYS A 74 22.152 21.152 10.403 1.00 0.00 H new ATOM 0 HG2 LYS A 74 21.861 23.500 9.663 1.00 0.00 H new ATOM 0 HG3 LYS A 74 20.127 23.271 9.550 1.00 0.00 H new ATOM 0 HD2 LYS A 74 20.490 24.422 11.596 1.00 0.00 H new ATOM 0 HD3 LYS A 74 20.099 22.772 12.038 1.00 0.00 H new ATOM 0 HE2 LYS A 74 21.864 23.461 13.496 1.00 0.00 H new ATOM 0 HE3 LYS A 74 22.584 22.341 12.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 23.965 24.277 12.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 23.406 24.218 11.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 22.708 25.303 12.176 1.00 0.00 H new ATOM 1057 N GLY A 75 22.347 21.871 6.351 1.00 0.00 N ATOM 1058 CA GLY A 75 23.453 22.124 5.382 1.00 0.00 C ATOM 1059 C GLY A 75 23.735 21.057 4.288 1.00 0.00 C ATOM 1060 O GLY A 75 24.854 21.011 3.764 1.00 0.00 O ATOM 0 H GLY A 75 21.417 21.975 5.946 1.00 0.00 H new ATOM 0 HA2 GLY A 75 23.244 23.068 4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 75 24.370 22.264 5.954 1.00 0.00 H new ATOM 1064 N THR A 76 22.747 20.242 3.881 1.00 0.00 N ATOM 1065 CA THR A 76 22.798 19.498 2.591 1.00 0.00 C ATOM 1066 C THR A 76 22.504 20.438 1.381 1.00 0.00 C ATOM 1067 O THR A 76 21.561 21.235 1.400 1.00 0.00 O ATOM 1068 CB THR A 76 21.879 18.238 2.608 1.00 0.00 C ATOM 1069 OG1 THR A 76 22.053 17.483 1.412 1.00 0.00 O ATOM 1070 CG2 THR A 76 20.364 18.468 2.750 1.00 0.00 C ATOM 0 H THR A 76 21.898 20.075 4.421 1.00 0.00 H new ATOM 0 HA THR A 76 23.816 19.129 2.464 1.00 0.00 H new ATOM 0 HB THR A 76 22.205 17.727 3.514 1.00 0.00 H new ATOM 0 HG1 THR A 76 22.966 17.128 1.379 1.00 0.00 H new ATOM 0 HG21 THR A 76 19.848 17.508 2.747 1.00 0.00 H new ATOM 0 HG22 THR A 76 20.161 18.986 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 76 20.008 19.073 1.916 1.00 0.00 H new ATOM 1078 N LYS A 77 23.275 20.285 0.294 1.00 0.00 N ATOM 1079 CA LYS A 77 22.936 20.926 -1.016 1.00 0.00 C ATOM 1080 C LYS A 77 21.750 20.296 -1.846 1.00 0.00 C ATOM 1081 O LYS A 77 21.495 20.738 -2.970 1.00 0.00 O ATOM 1082 CB LYS A 77 24.253 21.121 -1.820 1.00 0.00 C ATOM 1083 CG LYS A 77 24.923 19.847 -2.383 1.00 0.00 C ATOM 1084 CD LYS A 77 26.219 20.130 -3.164 1.00 0.00 C ATOM 1085 CE LYS A 77 26.701 18.873 -3.901 1.00 0.00 C ATOM 1086 NZ LYS A 77 28.009 19.101 -4.537 1.00 0.00 N ATOM 0 H LYS A 77 24.132 19.732 0.280 1.00 0.00 H new ATOM 0 HA LYS A 77 22.492 21.894 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 77 24.046 21.792 -2.654 1.00 0.00 H new ATOM 0 HB3 LYS A 77 24.972 21.626 -1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 77 25.145 19.168 -1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 77 24.218 19.334 -3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 77 26.048 20.933 -3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 77 26.994 20.474 -2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 77 26.774 18.042 -3.200 1.00 0.00 H new ATOM 0 HE3 LYS A 77 25.970 18.588 -4.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 28.001 18.706 -5.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 28.199 20.122 -4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 28.753 18.636 -3.978 1.00 0.00 H new ATOM 1099 N MET A 78 20.989 19.322 -1.299 1.00 0.00 N ATOM 1100 CA MET A 78 19.750 18.794 -1.923 1.00 0.00 C ATOM 1101 C MET A 78 18.562 19.803 -1.784 1.00 0.00 C ATOM 1102 O MET A 78 17.857 19.828 -0.768 1.00 0.00 O ATOM 1103 CB MET A 78 19.475 17.385 -1.316 1.00 0.00 C ATOM 1104 CG MET A 78 18.163 16.732 -1.803 1.00 0.00 C ATOM 1105 SD MET A 78 18.270 14.911 -2.019 1.00 0.00 S ATOM 1106 CE MET A 78 16.673 14.543 -1.197 1.00 0.00 C ATOM 0 H MET A 78 21.216 18.877 -0.410 1.00 0.00 H new ATOM 0 HA MET A 78 19.871 18.678 -3.000 1.00 0.00 H new ATOM 0 HB2 MET A 78 20.308 16.727 -1.562 1.00 0.00 H new ATOM 0 HB3 MET A 78 19.445 17.469 -0.230 1.00 0.00 H new ATOM 0 HG2 MET A 78 17.371 16.957 -1.089 1.00 0.00 H new ATOM 0 HG3 MET A 78 17.875 17.184 -2.752 1.00 0.00 H new ATOM 0 HE1 MET A 78 16.544 13.463 -1.120 1.00 0.00 H new ATOM 0 HE2 MET A 78 16.668 14.981 -0.199 1.00 0.00 H new ATOM 0 HE3 MET A 78 15.856 14.965 -1.783 1.00 0.00 H new ATOM 1116 N ALA A 79 18.315 20.597 -2.844 1.00 0.00 N ATOM 1117 CA ALA A 79 17.157 21.529 -2.899 1.00 0.00 C ATOM 1118 C ALA A 79 15.802 20.822 -3.255 1.00 0.00 C ATOM 1119 O ALA A 79 15.236 20.977 -4.341 1.00 0.00 O ATOM 1120 CB ALA A 79 17.562 22.658 -3.868 1.00 0.00 C ATOM 0 H ALA A 79 18.900 20.616 -3.679 1.00 0.00 H new ATOM 0 HA ALA A 79 16.943 21.944 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 79 16.747 23.377 -3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 79 18.452 23.160 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 79 17.773 22.236 -4.851 1.00 0.00 H new ATOM 1126 N PHE A 80 15.288 20.050 -2.286 1.00 0.00 N ATOM 1127 CA PHE A 80 13.989 19.337 -2.380 1.00 0.00 C ATOM 1128 C PHE A 80 13.157 19.653 -1.097 1.00 0.00 C ATOM 1129 O PHE A 80 13.658 19.559 0.028 1.00 0.00 O ATOM 1130 CB PHE A 80 14.287 17.821 -2.582 1.00 0.00 C ATOM 1131 CG PHE A 80 13.049 16.915 -2.719 1.00 0.00 C ATOM 1132 CD1 PHE A 80 12.264 16.963 -3.876 1.00 0.00 C ATOM 1133 CD2 PHE A 80 12.655 16.094 -1.656 1.00 0.00 C ATOM 1134 CE1 PHE A 80 11.083 16.229 -3.953 1.00 0.00 C ATOM 1135 CE2 PHE A 80 11.478 15.354 -1.739 1.00 0.00 C ATOM 1136 CZ PHE A 80 10.686 15.433 -2.882 1.00 0.00 C ATOM 0 H PHE A 80 15.765 19.896 -1.398 1.00 0.00 H new ATOM 0 HA PHE A 80 13.389 19.664 -3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 80 14.901 17.705 -3.475 1.00 0.00 H new ATOM 0 HB3 PHE A 80 14.881 17.470 -1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 80 12.575 17.571 -4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 80 13.266 16.034 -0.768 1.00 0.00 H new ATOM 0 HE1 PHE A 80 10.475 16.277 -4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 80 11.180 14.719 -0.918 1.00 0.00 H new ATOM 0 HZ PHE A 80 9.762 14.876 -2.938 1.00 0.00 H new ATOM 1146 N ALA A 81 11.867 19.996 -1.259 1.00 0.00 N ATOM 1147 CA ALA A 81 10.973 20.302 -0.108 1.00 0.00 C ATOM 1148 C ALA A 81 10.616 19.089 0.815 1.00 0.00 C ATOM 1149 O ALA A 81 10.858 19.164 2.024 1.00 0.00 O ATOM 1150 CB ALA A 81 9.737 21.028 -0.677 1.00 0.00 C ATOM 0 H ALA A 81 11.413 20.071 -2.169 1.00 0.00 H new ATOM 0 HA ALA A 81 11.514 20.944 0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 81 9.052 21.272 0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 81 10.051 21.945 -1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 81 9.233 20.380 -1.394 1.00 0.00 H new ATOM 1156 N GLY A 82 10.052 17.995 0.270 1.00 0.00 N ATOM 1157 CA GLY A 82 9.656 16.820 1.087 1.00 0.00 C ATOM 1158 C GLY A 82 8.445 16.010 0.573 1.00 0.00 C ATOM 1159 O GLY A 82 7.544 16.525 -0.095 1.00 0.00 O ATOM 0 H GLY A 82 9.859 17.895 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 82 10.512 16.149 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 82 9.434 17.164 2.097 1.00 0.00 H new ATOM 1163 N LEU A 83 8.407 14.731 0.965 1.00 0.00 N ATOM 1164 CA LEU A 83 7.257 13.821 0.720 1.00 0.00 C ATOM 1165 C LEU A 83 6.469 13.603 2.066 1.00 0.00 C ATOM 1166 O LEU A 83 6.889 12.748 2.859 1.00 0.00 O ATOM 1167 CB LEU A 83 7.779 12.474 0.132 1.00 0.00 C ATOM 1168 CG LEU A 83 8.398 12.478 -1.289 1.00 0.00 C ATOM 1169 CD1 LEU A 83 8.988 11.096 -1.619 1.00 0.00 C ATOM 1170 CD2 LEU A 83 7.388 12.867 -2.382 1.00 0.00 C ATOM 0 H LEU A 83 9.175 14.285 1.466 1.00 0.00 H new ATOM 0 HA LEU A 83 6.572 14.261 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 83 8.528 12.081 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 83 6.948 11.769 0.129 1.00 0.00 H new ATOM 0 HG LEU A 83 9.183 13.234 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 83 9.419 11.114 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.764 10.849 -0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 83 8.200 10.344 -1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 83 7.880 12.852 -3.354 1.00 0.00 H new ATOM 0 HD22 LEU A 83 6.561 12.157 -2.383 1.00 0.00 H new ATOM 0 HD23 LEU A 83 7.006 13.868 -2.184 1.00 0.00 H new ATOM 1182 N PRO A 84 5.337 14.304 2.384 1.00 0.00 N ATOM 1183 CA PRO A 84 4.593 14.097 3.666 1.00 0.00 C ATOM 1184 C PRO A 84 3.813 12.749 3.847 1.00 0.00 C ATOM 1185 O PRO A 84 3.758 12.226 4.965 1.00 0.00 O ATOM 1186 CB PRO A 84 3.700 15.353 3.727 1.00 0.00 C ATOM 1187 CG PRO A 84 3.487 15.771 2.271 1.00 0.00 C ATOM 1188 CD PRO A 84 4.807 15.427 1.581 1.00 0.00 C ATOM 0 HA PRO A 84 5.283 13.986 4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 84 2.750 15.137 4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.179 16.148 4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 84 2.652 15.234 1.821 1.00 0.00 H new ATOM 0 HG3 PRO A 84 3.262 16.835 2.192 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.653 15.139 0.541 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.491 16.276 1.578 1.00 0.00 H new ATOM 1196 N LYS A 85 3.260 12.166 2.770 1.00 0.00 N ATOM 1197 CA LYS A 85 2.581 10.843 2.805 1.00 0.00 C ATOM 1198 C LYS A 85 3.573 9.636 2.888 1.00 0.00 C ATOM 1199 O LYS A 85 4.499 9.507 2.079 1.00 0.00 O ATOM 1200 CB LYS A 85 1.684 10.727 1.535 1.00 0.00 C ATOM 1201 CG LYS A 85 0.320 11.461 1.600 1.00 0.00 C ATOM 1202 CD LYS A 85 -0.884 10.604 2.066 1.00 0.00 C ATOM 1203 CE LYS A 85 -0.826 9.980 3.474 1.00 0.00 C ATOM 1204 NZ LYS A 85 -0.869 11.002 4.538 1.00 0.00 N ATOM 0 H LYS A 85 3.267 12.594 1.844 1.00 0.00 H new ATOM 0 HA LYS A 85 1.984 10.792 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.243 11.114 0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.497 9.671 1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 85 0.418 12.312 2.273 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.096 11.861 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.777 11.226 2.013 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.016 9.795 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.662 9.292 3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.087 9.393 3.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -0.828 10.537 5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -0.057 11.644 4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -1.752 11.546 4.462 1.00 0.00 H new ATOM 1217 N ILE A 86 3.313 8.701 3.826 1.00 0.00 N ATOM 1218 CA ILE A 86 4.004 7.373 3.871 1.00 0.00 C ATOM 1219 C ILE A 86 3.893 6.503 2.574 1.00 0.00 C ATOM 1220 O ILE A 86 4.914 5.956 2.157 1.00 0.00 O ATOM 1221 CB ILE A 86 3.655 6.585 5.187 1.00 0.00 C ATOM 1222 CG1 ILE A 86 4.560 5.325 5.347 1.00 0.00 C ATOM 1223 CG2 ILE A 86 2.157 6.201 5.323 1.00 0.00 C ATOM 1224 CD1 ILE A 86 4.612 4.684 6.741 1.00 0.00 C ATOM 0 H ILE A 86 2.628 8.832 4.570 1.00 0.00 H new ATOM 0 HA ILE A 86 5.067 7.612 3.902 1.00 0.00 H new ATOM 0 HB ILE A 86 3.860 7.282 6.000 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.220 4.570 4.638 1.00 0.00 H new ATOM 0 HG13 ILE A 86 5.576 5.597 5.060 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.003 5.661 6.257 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.548 7.105 5.322 1.00 0.00 H new ATOM 0 HG23 ILE A 86 1.866 5.567 4.485 1.00 0.00 H new ATOM 0 HD11 ILE A 86 5.274 3.819 6.719 1.00 0.00 H new ATOM 0 HD12 ILE A 86 4.988 5.410 7.462 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.611 4.367 7.033 1.00 0.00 H new ATOM 1236 N GLU A 87 2.713 6.385 1.932 1.00 0.00 N ATOM 1237 CA GLU A 87 2.570 5.677 0.625 1.00 0.00 C ATOM 1238 C GLU A 87 3.539 6.141 -0.514 1.00 0.00 C ATOM 1239 O GLU A 87 4.213 5.293 -1.094 1.00 0.00 O ATOM 1240 CB GLU A 87 1.076 5.603 0.203 1.00 0.00 C ATOM 1241 CG GLU A 87 0.353 6.936 -0.129 1.00 0.00 C ATOM 1242 CD GLU A 87 -1.096 6.751 -0.573 1.00 0.00 C ATOM 1243 OE1 GLU A 87 -1.951 6.639 0.487 1.00 0.00 O ATOM 1244 OE2 GLU A 87 -1.439 6.710 -1.751 1.00 0.00 O ATOM 0 H GLU A 87 1.839 6.769 2.291 1.00 0.00 H new ATOM 0 HA GLU A 87 2.917 4.659 0.799 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.006 4.957 -0.672 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.525 5.113 1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.376 7.581 0.750 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.903 7.451 -0.917 1.00 0.00 H new ATOM 1251 N ASP A 88 3.698 7.454 -0.765 1.00 0.00 N ATOM 1252 CA ASP A 88 4.750 7.992 -1.686 1.00 0.00 C ATOM 1253 C ASP A 88 6.225 7.602 -1.323 1.00 0.00 C ATOM 1254 O ASP A 88 6.964 7.148 -2.200 1.00 0.00 O ATOM 1255 CB ASP A 88 4.601 9.535 -1.805 1.00 0.00 C ATOM 1256 CG ASP A 88 3.294 10.028 -2.428 1.00 0.00 C ATOM 1257 OD1 ASP A 88 2.258 10.194 -1.791 1.00 0.00 O ATOM 1258 OD2 ASP A 88 3.406 10.256 -3.764 1.00 0.00 O ATOM 0 H ASP A 88 3.113 8.177 -0.346 1.00 0.00 H new ATOM 0 HA ASP A 88 4.572 7.511 -2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 88 4.694 9.969 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 88 5.432 9.917 -2.398 1.00 0.00 H new ATOM 1263 N ARG A 89 6.635 7.737 -0.045 1.00 0.00 N ATOM 1264 CA ARG A 89 7.961 7.255 0.444 1.00 0.00 C ATOM 1265 C ARG A 89 8.150 5.698 0.394 1.00 0.00 C ATOM 1266 O ARG A 89 9.136 5.231 -0.177 1.00 0.00 O ATOM 1267 CB ARG A 89 8.247 7.800 1.872 1.00 0.00 C ATOM 1268 CG ARG A 89 8.146 9.335 2.079 1.00 0.00 C ATOM 1269 CD ARG A 89 8.647 9.861 3.438 1.00 0.00 C ATOM 1270 NE ARG A 89 7.934 9.239 4.594 1.00 0.00 N ATOM 1271 CZ ARG A 89 6.901 9.760 5.251 1.00 0.00 C ATOM 1272 NH1 ARG A 89 6.374 10.924 4.982 1.00 0.00 N ATOM 1273 NH2 ARG A 89 6.385 9.059 6.214 1.00 0.00 N ATOM 0 H ARG A 89 6.068 8.178 0.679 1.00 0.00 H new ATOM 0 HA ARG A 89 8.693 7.655 -0.257 1.00 0.00 H new ATOM 0 HB2 ARG A 89 7.553 7.320 2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 89 9.251 7.486 2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 89 8.712 9.828 1.289 1.00 0.00 H new ATOM 0 HG3 ARG A 89 7.104 9.632 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 89 9.716 9.665 3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 89 8.517 10.943 3.475 1.00 0.00 H new ATOM 0 HE ARG A 89 8.271 8.329 4.909 1.00 0.00 H new ATOM 0 HH11 ARG A 89 6.755 11.494 4.227 1.00 0.00 H new ATOM 0 HH12 ARG A 89 5.581 11.263 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 89 6.773 8.144 6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 89 5.592 9.423 6.742 1.00 0.00 H new ATOM 1287 N ALA A 90 7.214 4.904 0.953 1.00 0.00 N ATOM 1288 CA ALA A 90 7.195 3.421 0.819 1.00 0.00 C ATOM 1289 C ALA A 90 7.154 2.848 -0.635 1.00 0.00 C ATOM 1290 O ALA A 90 7.933 1.943 -0.945 1.00 0.00 O ATOM 1291 CB ALA A 90 6.001 2.932 1.665 1.00 0.00 C ATOM 0 H ALA A 90 6.444 5.269 1.514 1.00 0.00 H new ATOM 0 HA ALA A 90 8.153 3.041 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 90 5.934 1.846 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.144 3.231 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.080 3.373 1.284 1.00 0.00 H new ATOM 1297 N ASN A 91 6.301 3.385 -1.532 1.00 0.00 N ATOM 1298 CA ASN A 91 6.347 3.086 -2.995 1.00 0.00 C ATOM 1299 C ASN A 91 7.725 3.386 -3.683 1.00 0.00 C ATOM 1300 O ASN A 91 8.284 2.513 -4.353 1.00 0.00 O ATOM 1301 CB ASN A 91 5.193 3.844 -3.718 1.00 0.00 C ATOM 1302 CG ASN A 91 3.746 3.447 -3.399 1.00 0.00 C ATOM 1303 OD1 ASN A 91 3.447 2.468 -2.726 1.00 0.00 O ATOM 1304 ND2 ASN A 91 2.786 4.206 -3.868 1.00 0.00 N ATOM 0 H ASN A 91 5.560 4.037 -1.273 1.00 0.00 H new ATOM 0 HA ASN A 91 6.216 2.008 -3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 91 5.303 4.905 -3.495 1.00 0.00 H new ATOM 0 HB3 ASN A 91 5.340 3.727 -4.792 1.00 0.00 H new ATOM 0 HD21 ASN A 91 1.812 3.977 -3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 91 3.013 5.026 -4.431 1.00 0.00 H new ATOM 1311 N LEU A 92 8.283 4.598 -3.486 1.00 0.00 N ATOM 1312 CA LEU A 92 9.674 4.945 -3.890 1.00 0.00 C ATOM 1313 C LEU A 92 10.814 4.050 -3.291 1.00 0.00 C ATOM 1314 O LEU A 92 11.683 3.609 -4.045 1.00 0.00 O ATOM 1315 CB LEU A 92 9.835 6.457 -3.574 1.00 0.00 C ATOM 1316 CG LEU A 92 11.180 7.124 -3.951 1.00 0.00 C ATOM 1317 CD1 LEU A 92 11.463 7.090 -5.460 1.00 0.00 C ATOM 1318 CD2 LEU A 92 11.186 8.579 -3.471 1.00 0.00 C ATOM 0 H LEU A 92 7.786 5.370 -3.042 1.00 0.00 H new ATOM 0 HA LEU A 92 9.802 4.734 -4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.037 6.995 -4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 92 9.678 6.596 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 92 11.966 6.551 -3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 92 12.419 7.572 -5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 92 11.500 6.055 -5.800 1.00 0.00 H new ATOM 0 HD13 LEU A 92 10.671 7.618 -5.991 1.00 0.00 H new ATOM 0 HD21 LEU A 92 12.134 9.046 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 92 10.368 9.122 -3.945 1.00 0.00 H new ATOM 0 HD23 LEU A 92 11.060 8.606 -2.389 1.00 0.00 H new ATOM 1330 N ILE A 93 10.815 3.753 -1.978 1.00 0.00 N ATOM 1331 CA ILE A 93 11.783 2.792 -1.354 1.00 0.00 C ATOM 1332 C ILE A 93 11.615 1.313 -1.877 1.00 0.00 C ATOM 1333 O ILE A 93 12.637 0.678 -2.145 1.00 0.00 O ATOM 1334 CB ILE A 93 11.804 2.973 0.210 1.00 0.00 C ATOM 1335 CG1 ILE A 93 12.260 4.400 0.663 1.00 0.00 C ATOM 1336 CG2 ILE A 93 12.702 1.932 0.931 1.00 0.00 C ATOM 1337 CD1 ILE A 93 11.838 4.804 2.088 1.00 0.00 C ATOM 0 H ILE A 93 10.157 4.161 -1.314 1.00 0.00 H new ATOM 0 HA ILE A 93 12.790 3.040 -1.689 1.00 0.00 H new ATOM 0 HB ILE A 93 10.765 2.820 0.501 1.00 0.00 H new ATOM 0 HG12 ILE A 93 13.346 4.455 0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 93 11.858 5.131 -0.038 1.00 0.00 H new ATOM 0 HG21 ILE A 93 12.674 2.110 2.006 1.00 0.00 H new ATOM 0 HG22 ILE A 93 12.336 0.927 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 93 13.728 2.027 0.574 1.00 0.00 H new ATOM 0 HD11 ILE A 93 12.202 5.808 2.304 1.00 0.00 H new ATOM 0 HD12 ILE A 93 10.751 4.788 2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 93 12.262 4.102 2.806 1.00 0.00 H new ATOM 1349 N ALA A 94 10.392 0.776 -2.097 1.00 0.00 N ATOM 1350 CA ALA A 94 10.184 -0.455 -2.922 1.00 0.00 C ATOM 1351 C ALA A 94 10.759 -0.427 -4.383 1.00 0.00 C ATOM 1352 O ALA A 94 11.425 -1.381 -4.793 1.00 0.00 O ATOM 1353 CB ALA A 94 8.677 -0.782 -2.918 1.00 0.00 C ATOM 0 H ALA A 94 9.530 1.170 -1.719 1.00 0.00 H new ATOM 0 HA ALA A 94 10.774 -1.241 -2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 94 8.497 -1.677 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 94 8.345 -0.955 -1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 94 8.122 0.054 -3.343 1.00 0.00 H new ATOM 1359 N TYR A 95 10.555 0.668 -5.143 1.00 0.00 N ATOM 1360 CA TYR A 95 11.281 0.927 -6.422 1.00 0.00 C ATOM 1361 C TYR A 95 12.847 0.965 -6.313 1.00 0.00 C ATOM 1362 O TYR A 95 13.520 0.258 -7.064 1.00 0.00 O ATOM 1363 CB TYR A 95 10.644 2.206 -7.035 1.00 0.00 C ATOM 1364 CG TYR A 95 11.168 2.631 -8.412 1.00 0.00 C ATOM 1365 CD1 TYR A 95 10.887 1.862 -9.546 1.00 0.00 C ATOM 1366 CD2 TYR A 95 11.934 3.794 -8.542 1.00 0.00 C ATOM 1367 CE1 TYR A 95 11.380 2.243 -10.791 1.00 0.00 C ATOM 1368 CE2 TYR A 95 12.412 4.179 -9.790 1.00 0.00 C ATOM 1369 CZ TYR A 95 12.141 3.402 -10.912 1.00 0.00 C ATOM 1370 OH TYR A 95 12.612 3.782 -12.139 1.00 0.00 O ATOM 0 H TYR A 95 9.888 1.399 -4.897 1.00 0.00 H new ATOM 0 HA TYR A 95 11.153 0.077 -7.093 1.00 0.00 H new ATOM 0 HB2 TYR A 95 9.568 2.050 -7.111 1.00 0.00 H new ATOM 0 HB3 TYR A 95 10.798 3.032 -6.340 1.00 0.00 H new ATOM 0 HD1 TYR A 95 10.286 0.970 -9.456 1.00 0.00 H new ATOM 0 HD2 TYR A 95 12.155 4.394 -7.672 1.00 0.00 H new ATOM 0 HE1 TYR A 95 11.172 1.640 -11.662 1.00 0.00 H new ATOM 0 HE2 TYR A 95 12.995 5.083 -9.888 1.00 0.00 H new ATOM 0 HH TYR A 95 12.685 4.759 -12.173 1.00 0.00 H new ATOM 1380 N LEU A 96 13.423 1.735 -5.375 1.00 0.00 N ATOM 1381 CA LEU A 96 14.893 1.745 -5.113 1.00 0.00 C ATOM 1382 C LEU A 96 15.506 0.428 -4.498 1.00 0.00 C ATOM 1383 O LEU A 96 16.676 0.142 -4.755 1.00 0.00 O ATOM 1384 CB LEU A 96 15.215 3.009 -4.265 1.00 0.00 C ATOM 1385 CG LEU A 96 14.878 4.405 -4.871 1.00 0.00 C ATOM 1386 CD1 LEU A 96 15.006 5.505 -3.805 1.00 0.00 C ATOM 1387 CD2 LEU A 96 15.755 4.749 -6.086 1.00 0.00 C ATOM 0 H LEU A 96 12.896 2.369 -4.774 1.00 0.00 H new ATOM 0 HA LEU A 96 15.390 1.782 -6.083 1.00 0.00 H new ATOM 0 HB2 LEU A 96 14.683 2.919 -3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 96 16.280 2.994 -4.035 1.00 0.00 H new ATOM 0 HG LEU A 96 13.846 4.353 -5.217 1.00 0.00 H new ATOM 0 HD11 LEU A 96 14.767 6.471 -4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 96 14.316 5.301 -2.987 1.00 0.00 H new ATOM 0 HD13 LEU A 96 16.027 5.524 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 96 15.478 5.731 -6.468 1.00 0.00 H new ATOM 0 HD22 LEU A 96 16.803 4.758 -5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 96 15.607 4.001 -6.865 1.00 0.00 H new ATOM 1399 N GLU A 97 14.745 -0.401 -3.749 1.00 0.00 N ATOM 1400 CA GLU A 97 15.072 -1.844 -3.517 1.00 0.00 C ATOM 1401 C GLU A 97 15.100 -2.755 -4.794 1.00 0.00 C ATOM 1402 O GLU A 97 15.995 -3.593 -4.910 1.00 0.00 O ATOM 1403 CB GLU A 97 14.065 -2.406 -2.473 1.00 0.00 C ATOM 1404 CG GLU A 97 14.281 -1.939 -1.014 1.00 0.00 C ATOM 1405 CD GLU A 97 15.360 -2.719 -0.262 1.00 0.00 C ATOM 1406 OE1 GLU A 97 16.557 -2.458 -0.312 1.00 0.00 O ATOM 1407 OE2 GLU A 97 14.843 -3.744 0.470 1.00 0.00 O ATOM 0 H GLU A 97 13.888 -0.099 -3.286 1.00 0.00 H new ATOM 0 HA GLU A 97 16.100 -1.870 -3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 97 13.057 -2.125 -2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 97 14.114 -3.495 -2.498 1.00 0.00 H new ATOM 0 HG2 GLU A 97 14.548 -0.882 -1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 97 13.339 -2.028 -0.472 1.00 0.00 H new ATOM 1414 N GLY A 98 14.163 -2.600 -5.750 1.00 0.00 N ATOM 1415 CA GLY A 98 14.326 -3.159 -7.126 1.00 0.00 C ATOM 1416 C GLY A 98 15.524 -2.639 -7.964 1.00 0.00 C ATOM 1417 O GLY A 98 16.262 -3.435 -8.547 1.00 0.00 O ATOM 0 H GLY A 98 13.287 -2.097 -5.606 1.00 0.00 H new ATOM 0 HA2 GLY A 98 14.417 -4.242 -7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 98 13.411 -2.958 -7.683 1.00 0.00 H new ATOM 1421 N GLN A 99 15.718 -1.313 -8.016 1.00 0.00 N ATOM 1422 CA GLN A 99 16.879 -0.674 -8.696 1.00 0.00 C ATOM 1423 C GLN A 99 18.142 -0.615 -7.770 1.00 0.00 C ATOM 1424 O GLN A 99 18.494 0.434 -7.216 1.00 0.00 O ATOM 1425 CB GLN A 99 16.394 0.718 -9.211 1.00 0.00 C ATOM 1426 CG GLN A 99 15.667 0.762 -10.583 1.00 0.00 C ATOM 1427 CD GLN A 99 14.478 -0.188 -10.794 1.00 0.00 C ATOM 1428 OE1 GLN A 99 13.416 -0.061 -10.197 1.00 0.00 O ATOM 1429 NE2 GLN A 99 14.609 -1.179 -11.642 1.00 0.00 N ATOM 0 H GLN A 99 15.078 -0.643 -7.590 1.00 0.00 H new ATOM 0 HA GLN A 99 17.216 -1.267 -9.546 1.00 0.00 H new ATOM 0 HB2 GLN A 99 15.724 1.139 -8.462 1.00 0.00 H new ATOM 0 HB3 GLN A 99 17.261 1.376 -9.269 1.00 0.00 H new ATOM 0 HG2 GLN A 99 15.314 1.781 -10.743 1.00 0.00 H new ATOM 0 HG3 GLN A 99 16.404 0.554 -11.359 1.00 0.00 H new ATOM 0 HE21 GLN A 99 15.485 -1.303 -12.150 1.00 0.00 H new ATOM 0 HE22 GLN A 99 13.835 -1.826 -11.794 1.00 0.00 H new ATOM 1438 N GLN A 100 18.839 -1.759 -7.645 1.00 0.00 N ATOM 1439 CA GLN A 100 20.119 -1.864 -6.898 1.00 0.00 C ATOM 1440 C GLN A 100 21.268 -2.184 -7.884 1.00 0.00 C ATOM 1441 O GLN A 100 21.500 -3.370 -8.217 1.00 0.00 O ATOM 1442 CB GLN A 100 19.995 -2.836 -5.694 1.00 0.00 C ATOM 1443 CG GLN A 100 19.143 -2.289 -4.514 1.00 0.00 C ATOM 1444 CD GLN A 100 19.050 -3.216 -3.296 1.00 0.00 C ATOM 1445 OE1 GLN A 100 18.688 -4.385 -3.378 1.00 0.00 O ATOM 1446 NE2 GLN A 100 19.339 -2.736 -2.110 1.00 0.00 N ATOM 1447 OXT GLN A 100 21.948 -1.230 -8.333 1.00 0.00 O ATOM 0 H GLN A 100 18.536 -2.641 -8.057 1.00 0.00 H new ATOM 0 HA GLN A 100 20.369 -0.907 -6.440 1.00 0.00 H new ATOM 0 HB2 GLN A 100 19.555 -3.771 -6.041 1.00 0.00 H new ATOM 0 HB3 GLN A 100 20.994 -3.070 -5.327 1.00 0.00 H new ATOM 0 HG2 GLN A 100 19.563 -1.335 -4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 100 18.135 -2.088 -4.876 1.00 0.00 H new ATOM 0 HE21 GLN A 100 19.643 -1.767 -2.012 1.00 0.00 H new ATOM 0 HE22 GLN A 100 19.260 -3.332 -1.286 1.00 0.00 H new TER 1456 GLN A 100 HETATM 1457 FE HEC A 101 18.502 14.276 -4.029 1.00 0.00 FE HETATM 1458 CHA HEC A 101 21.395 13.651 -2.285 1.00 0.00 C HETATM 1459 CHB HEC A 101 17.545 11.220 -2.680 1.00 0.00 C HETATM 1460 CHC HEC A 101 15.478 14.929 -5.133 1.00 0.00 C HETATM 1461 CHD HEC A 101 19.584 16.910 -5.454 1.00 0.00 C HETATM 1462 NA HEC A 101 19.179 12.933 -2.694 1.00 0.00 N HETATM 1463 C1A HEC A 101 20.368 12.811 -2.133 1.00 0.00 C HETATM 1464 C2A HEC A 101 20.600 11.709 -1.373 1.00 0.00 C HETATM 1465 C3A HEC A 101 19.467 11.032 -1.448 1.00 0.00 C HETATM 1466 C4A HEC A 101 18.705 11.762 -2.303 1.00 0.00 C HETATM 1467 CMA HEC A 101 19.164 9.710 -0.711 1.00 0.00 C HETATM 1468 CAA HEC A 101 21.859 11.204 -0.621 1.00 0.00 C HETATM 1469 CBA HEC A 101 22.639 10.184 -1.491 1.00 0.00 C HETATM 1470 CGA HEC A 101 24.047 9.781 -1.051 1.00 0.00 C HETATM 1471 O1A HEC A 101 24.735 9.121 -1.866 1.00 0.00 O HETATM 1472 O2A HEC A 101 24.498 10.130 0.063 1.00 0.00 O HETATM 1473 NB HEC A 101 16.937 13.257 -3.970 1.00 0.00 N HETATM 1474 C1B HEC A 101 16.612 11.936 -3.546 1.00 0.00 C HETATM 1475 C2B HEC A 101 15.350 11.484 -3.918 1.00 0.00 C HETATM 1476 C3B HEC A 101 14.709 12.568 -4.481 1.00 0.00 C HETATM 1477 C4B HEC A 101 15.655 13.614 -4.481 1.00 0.00 C HETATM 1478 CMB HEC A 101 14.807 10.055 -3.777 1.00 0.00 C HETATM 1479 CAB HEC A 101 13.312 12.548 -5.141 1.00 0.00 C HETATM 1480 CBB HEC A 101 12.189 12.351 -4.107 1.00 0.00 C HETATM 1481 NC HEC A 101 17.662 15.715 -4.870 1.00 0.00 N HETATM 1482 C1C HEC A 101 16.461 15.816 -5.338 1.00 0.00 C HETATM 1483 C2C HEC A 101 16.255 16.879 -6.151 1.00 0.00 C HETATM 1484 C3C HEC A 101 17.463 17.424 -6.309 1.00 0.00 C HETATM 1485 C4C HEC A 101 18.265 16.668 -5.516 1.00 0.00 C HETATM 1486 CMC HEC A 101 14.978 17.379 -6.847 1.00 0.00 C HETATM 1487 CAC HEC A 101 17.827 18.583 -7.284 1.00 0.00 C HETATM 1488 CBC HEC A 101 17.082 19.906 -7.041 1.00 0.00 C HETATM 1489 ND HEC A 101 20.193 14.969 -4.023 1.00 0.00 N HETATM 1490 C1D HEC A 101 20.576 16.161 -4.659 1.00 0.00 C HETATM 1491 C2D HEC A 101 21.858 16.620 -4.323 1.00 0.00 C HETATM 1492 C3D HEC A 101 22.361 15.723 -3.403 1.00 0.00 C HETATM 1493 C4D HEC A 101 21.353 14.767 -3.231 1.00 0.00 C HETATM 1494 CMD HEC A 101 22.567 17.853 -4.895 1.00 0.00 C HETATM 1495 CAD HEC A 101 23.693 15.833 -2.637 1.00 0.00 C HETATM 1496 CBD HEC A 101 23.484 16.464 -1.242 1.00 0.00 C HETATM 1497 CGD HEC A 101 24.711 16.682 -0.360 1.00 0.00 C HETATM 1498 O1D HEC A 101 24.508 17.142 0.787 1.00 0.00 O HETATM 1499 O2D HEC A 101 25.860 16.438 -0.785 1.00 0.00 O HETATM 0 HMD3 HEC A 101 22.676 17.742 -5.974 1.00 0.00 H new HETATM 0 HMD2 HEC A 101 21.978 18.744 -4.679 1.00 0.00 H new HETATM 0 HMD1 HEC A 101 23.552 17.950 -4.439 1.00 0.00 H new HETATM 0 HMC3 HEC A 101 14.599 16.604 -7.513 1.00 0.00 H new HETATM 0 HMC2 HEC A 101 14.223 17.614 -6.097 1.00 0.00 H new HETATM 0 HMC1 HEC A 101 15.206 18.274 -7.425 1.00 0.00 H new HETATM 0 HMB3 HEC A 101 15.434 9.370 -4.347 1.00 0.00 H new HETATM 0 HMB2 HEC A 101 14.815 9.765 -2.726 1.00 0.00 H new HETATM 0 HMB1 HEC A 101 13.786 10.014 -4.157 1.00 0.00 H new HETATM 0 HMA3 HEC A 101 19.881 8.949 -1.019 1.00 0.00 H new HETATM 0 HMA2 HEC A 101 19.241 9.867 0.365 1.00 0.00 H new HETATM 0 HMA1 HEC A 101 18.155 9.379 -0.958 1.00 0.00 H new HETATM 0 HBD2 HEC A 101 22.998 17.430 -1.382 1.00 0.00 H new HETATM 0 HBD1 HEC A 101 22.786 15.833 -0.692 1.00 0.00 H new HETATM 0 HBC3 HEC A 101 16.009 19.743 -7.142 1.00 0.00 H new HETATM 0 HBC2 HEC A 101 17.301 20.268 -6.036 1.00 0.00 H new HETATM 0 HBC1 HEC A 101 17.407 20.646 -7.772 1.00 0.00 H new HETATM 0 HBB3 HEC A 101 12.334 11.403 -3.589 1.00 0.00 H new HETATM 0 HBB2 HEC A 101 12.212 13.167 -3.385 1.00 0.00 H new HETATM 0 HBB1 HEC A 101 11.224 12.343 -4.615 1.00 0.00 H new HETATM 0 HBA2 HEC A 101 22.039 9.276 -1.557 1.00 0.00 H new HETATM 0 HBA1 HEC A 101 22.710 10.593 -2.499 1.00 0.00 H new HETATM 0 HAD2 HEC A 101 24.136 14.843 -2.529 1.00 0.00 H new HETATM 0 HAD1 HEC A 101 24.397 16.436 -3.210 1.00 0.00 H new HETATM 0 HAA2 HEC A 101 22.504 12.047 -0.372 1.00 0.00 H new HETATM 0 HAA1 HEC A 101 21.566 10.739 0.320 1.00 0.00 H new HETATM 0 HHD HEC A 101 19.959 17.742 -6.050 1.00 0.00 H new HETATM 0 HHC HEC A 101 14.477 15.196 -5.471 1.00 0.00 H new HETATM 0 HHB HEC A 101 17.288 10.219 -2.333 1.00 0.00 H new HETATM 0 HHA HEC A 101 22.293 13.501 -1.686 1.00 0.00 H new HETATM 0 H2D HEC A 101 26.389 16.019 -0.075 1.00 0.00 H new HETATM 0 H2A HEC A 101 25.227 10.772 -0.066 1.00 0.00 H new