USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 15 GLN : amide:sc= 0.589 K(o=0.9,f=-0.22) USER MOD Set 1.2: A 18 ASN : amide:sc= 0.316 K(o=0.9,f=-0.65) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.618 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.423 X(o=-0.42,f=-0.42) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.455 K(o=0.45,f=-0.8) USER MOD Single : B 1 PHE N :NH3+ -158:sc= 0.142 (180deg=-0.159) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0 K(o=0,f=-0.97) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.198 K(o=-0.2,f=-1.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.03 X(o=-1,f=-0.95) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 47:sc= 0.0944 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.880 1.544 0.638 1.00 0.00 N ATOM 2 CA GLY A 1 -10.353 2.903 0.393 1.00 0.00 C ATOM 3 C GLY A 1 -8.845 2.965 0.567 1.00 0.00 C ATOM 4 O GLY A 1 -8.363 3.462 1.584 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.234 1.143 -0.254 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.121 0.940 1.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.656 1.592 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.615 3.218 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.827 3.605 1.079 1.00 0.00 H new ATOM 10 N ILE A 2 -8.096 2.471 -0.423 1.00 0.00 N ATOM 11 CA ILE A 2 -6.623 2.517 -0.518 1.00 0.00 C ATOM 12 C ILE A 2 -6.171 2.252 -1.961 1.00 0.00 C ATOM 13 O ILE A 2 -5.713 3.171 -2.633 1.00 0.00 O ATOM 14 CB ILE A 2 -5.935 1.608 0.540 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.401 1.736 0.409 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.396 0.134 0.523 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.614 0.849 1.374 1.00 0.00 C ATOM 0 H ILE A 2 -8.517 2.002 -1.225 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.290 3.524 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.253 1.970 1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.113 1.488 -0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.119 2.775 0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.863 -0.423 1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.468 0.086 0.716 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.183 -0.303 -0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.546 0.999 1.217 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.870 1.111 2.400 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.864 -0.196 1.193 1.00 0.00 H new ATOM 29 N VAL A 3 -6.334 1.030 -2.471 1.00 0.00 N ATOM 30 CA VAL A 3 -5.885 0.637 -3.822 1.00 0.00 C ATOM 31 C VAL A 3 -6.678 1.360 -4.921 1.00 0.00 C ATOM 32 O VAL A 3 -6.147 1.614 -6.000 1.00 0.00 O ATOM 33 CB VAL A 3 -5.903 -0.902 -3.993 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.320 -1.500 -4.011 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.128 -1.348 -5.244 1.00 0.00 C ATOM 0 H VAL A 3 -6.785 0.272 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.849 0.957 -3.933 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.401 -1.292 -3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.257 -2.581 -4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.824 -1.270 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.885 -1.073 -4.840 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.165 -2.434 -5.327 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.579 -0.901 -6.130 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.090 -1.026 -5.163 1.00 0.00 H new ATOM 45 N GLU A 4 -7.910 1.783 -4.618 1.00 0.00 N ATOM 46 CA GLU A 4 -8.747 2.633 -5.470 1.00 0.00 C ATOM 47 C GLU A 4 -8.123 4.022 -5.724 1.00 0.00 C ATOM 48 O GLU A 4 -8.515 4.709 -6.670 1.00 0.00 O ATOM 49 CB GLU A 4 -10.145 2.803 -4.842 1.00 0.00 C ATOM 50 CG GLU A 4 -10.831 1.496 -4.398 1.00 0.00 C ATOM 51 CD GLU A 4 -10.655 1.225 -2.898 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.500 1.169 -2.414 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -11.668 1.102 -2.173 1.00 0.00 O ATOM 0 H GLU A 4 -8.368 1.534 -3.741 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.827 2.130 -6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.059 3.461 -3.977 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.790 3.306 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.894 1.549 -4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.420 0.662 -4.966 1.00 0.00 H new ATOM 60 N GLN A 5 -7.149 4.435 -4.903 1.00 0.00 N ATOM 61 CA GLN A 5 -6.316 5.620 -5.106 1.00 0.00 C ATOM 62 C GLN A 5 -4.904 5.204 -5.543 1.00 0.00 C ATOM 63 O GLN A 5 -4.428 5.673 -6.574 1.00 0.00 O ATOM 64 CB GLN A 5 -6.256 6.451 -3.808 1.00 0.00 C ATOM 65 CG GLN A 5 -7.573 7.166 -3.448 1.00 0.00 C ATOM 66 CD GLN A 5 -8.712 6.240 -3.001 1.00 0.00 C ATOM 67 OE1 GLN A 5 -8.564 5.366 -2.155 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.904 6.396 -3.544 1.00 0.00 N ATOM 0 H GLN A 5 -6.913 3.932 -4.048 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.756 6.233 -5.893 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.976 5.795 -2.984 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.467 7.197 -3.904 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.374 7.883 -2.651 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.908 7.737 -4.314 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.052 7.117 -4.250 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.677 5.796 -3.257 1.00 0.00 H new ATOM 77 N CYS A 6 -4.230 4.309 -4.806 1.00 0.00 N ATOM 78 CA CYS A 6 -2.818 3.979 -5.051 1.00 0.00 C ATOM 79 C CYS A 6 -2.548 3.391 -6.448 1.00 0.00 C ATOM 80 O CYS A 6 -1.491 3.637 -7.031 1.00 0.00 O ATOM 81 CB CYS A 6 -2.291 3.050 -3.950 1.00 0.00 C ATOM 82 SG CYS A 6 -2.350 3.717 -2.260 1.00 0.00 S ATOM 0 H CYS A 6 -4.645 3.796 -4.028 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.273 4.922 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.866 2.124 -3.976 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.258 2.791 -4.183 1.00 0.00 H new ATOM 87 N CYS A 7 -3.507 2.662 -7.032 1.00 0.00 N ATOM 88 CA CYS A 7 -3.360 2.050 -8.362 1.00 0.00 C ATOM 89 C CYS A 7 -3.408 3.071 -9.521 1.00 0.00 C ATOM 90 O CYS A 7 -2.999 2.739 -10.639 1.00 0.00 O ATOM 91 CB CYS A 7 -4.437 0.963 -8.516 1.00 0.00 C ATOM 92 SG CYS A 7 -4.092 -0.359 -9.710 1.00 0.00 S ATOM 0 H CYS A 7 -4.410 2.478 -6.595 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.366 1.608 -8.426 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.602 0.506 -7.540 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.371 1.447 -8.803 1.00 0.00 H new ATOM 97 N THR A 8 -3.895 4.300 -9.275 1.00 0.00 N ATOM 98 CA THR A 8 -4.085 5.371 -10.281 1.00 0.00 C ATOM 99 C THR A 8 -3.396 6.692 -9.925 1.00 0.00 C ATOM 100 O THR A 8 -3.241 7.546 -10.797 1.00 0.00 O ATOM 101 CB THR A 8 -5.582 5.622 -10.519 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.213 5.919 -9.291 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.273 4.407 -11.143 1.00 0.00 C ATOM 0 H THR A 8 -4.178 4.589 -8.339 1.00 0.00 H new ATOM 0 HA THR A 8 -3.608 5.007 -11.191 1.00 0.00 H new ATOM 0 HB THR A 8 -5.667 6.460 -11.211 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.167 6.080 -9.444 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.330 4.627 -11.294 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.809 4.178 -12.102 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.173 3.550 -10.477 1.00 0.00 H new ATOM 111 N SER A 9 -2.951 6.867 -8.684 1.00 0.00 N ATOM 112 CA SER A 9 -2.179 8.017 -8.197 1.00 0.00 C ATOM 113 C SER A 9 -1.190 7.586 -7.100 1.00 0.00 C ATOM 114 O SER A 9 -1.369 6.555 -6.452 1.00 0.00 O ATOM 115 CB SER A 9 -3.134 9.092 -7.659 1.00 0.00 C ATOM 116 OG SER A 9 -2.460 10.340 -7.537 1.00 0.00 O ATOM 0 H SER A 9 -3.125 6.179 -7.951 1.00 0.00 H new ATOM 0 HA SER A 9 -1.606 8.429 -9.027 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.988 9.197 -8.329 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.525 8.787 -6.689 1.00 0.00 H new ATOM 0 HG SER A 9 -3.082 11.016 -7.195 1.00 0.00 H new ATOM 122 N ILE A 10 -0.108 8.337 -6.892 1.00 0.00 N ATOM 123 CA ILE A 10 1.067 7.835 -6.161 1.00 0.00 C ATOM 124 C ILE A 10 0.891 7.869 -4.636 1.00 0.00 C ATOM 125 O ILE A 10 0.629 8.919 -4.041 1.00 0.00 O ATOM 126 CB ILE A 10 2.339 8.550 -6.662 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.482 8.179 -8.160 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.568 8.181 -5.809 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.836 8.440 -8.799 1.00 0.00 C ATOM 0 H ILE A 10 -0.016 9.299 -7.219 1.00 0.00 H new ATOM 0 HA ILE A 10 1.180 6.774 -6.382 1.00 0.00 H new ATOM 0 HB ILE A 10 2.264 9.633 -6.561 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.251 7.120 -8.272 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.728 8.731 -8.721 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.446 8.703 -6.191 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.393 8.474 -4.774 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.736 7.105 -5.859 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.808 8.139 -9.846 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.071 9.502 -8.733 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.601 7.866 -8.277 1.00 0.00 H new ATOM 141 N CYS A 11 1.100 6.710 -4.005 1.00 0.00 N ATOM 142 CA CYS A 11 1.134 6.526 -2.550 1.00 0.00 C ATOM 143 C CYS A 11 2.586 6.389 -2.067 1.00 0.00 C ATOM 144 O CYS A 11 3.169 5.307 -2.103 1.00 0.00 O ATOM 145 CB CYS A 11 0.282 5.301 -2.178 1.00 0.00 C ATOM 146 SG CYS A 11 -1.500 5.568 -2.400 1.00 0.00 S ATOM 0 H CYS A 11 1.256 5.840 -4.513 1.00 0.00 H new ATOM 0 HA CYS A 11 0.712 7.398 -2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.593 4.453 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.475 5.035 -1.139 1.00 0.00 H new ATOM 151 N SER A 12 3.183 7.492 -1.623 1.00 0.00 N ATOM 152 CA SER A 12 4.528 7.521 -1.021 1.00 0.00 C ATOM 153 C SER A 12 4.505 7.171 0.479 1.00 0.00 C ATOM 154 O SER A 12 3.441 7.137 1.098 1.00 0.00 O ATOM 155 CB SER A 12 5.149 8.910 -1.219 1.00 0.00 C ATOM 156 OG SER A 12 5.298 9.207 -2.601 1.00 0.00 O ATOM 0 H SER A 12 2.744 8.411 -1.669 1.00 0.00 H new ATOM 0 HA SER A 12 5.130 6.763 -1.523 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.520 9.665 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.121 8.952 -0.727 1.00 0.00 H new ATOM 0 HG SER A 12 5.694 10.098 -2.703 1.00 0.00 H new ATOM 162 N LEU A 13 5.681 6.942 1.085 1.00 0.00 N ATOM 163 CA LEU A 13 5.864 6.471 2.471 1.00 0.00 C ATOM 164 C LEU A 13 4.991 7.168 3.526 1.00 0.00 C ATOM 165 O LEU A 13 4.370 6.503 4.353 1.00 0.00 O ATOM 166 CB LEU A 13 7.368 6.530 2.812 1.00 0.00 C ATOM 167 CG LEU A 13 8.041 7.927 2.794 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.177 8.523 4.205 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.440 7.840 2.168 1.00 0.00 C ATOM 0 H LEU A 13 6.569 7.085 0.604 1.00 0.00 H new ATOM 0 HA LEU A 13 5.506 5.442 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.507 6.100 3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.900 5.889 2.109 1.00 0.00 H new ATOM 0 HG LEU A 13 7.397 8.576 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.654 9.501 4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.189 8.629 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.785 7.862 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.899 8.829 2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.058 7.157 2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.359 7.473 1.145 1.00 0.00 H new ATOM 181 N TYR A 14 4.882 8.493 3.476 1.00 0.00 N ATOM 182 CA TYR A 14 4.114 9.285 4.446 1.00 0.00 C ATOM 183 C TYR A 14 2.589 9.112 4.312 1.00 0.00 C ATOM 184 O TYR A 14 1.854 9.312 5.280 1.00 0.00 O ATOM 185 CB TYR A 14 4.521 10.760 4.304 1.00 0.00 C ATOM 186 CG TYR A 14 4.542 11.274 2.877 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.350 11.678 2.249 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.753 11.285 2.157 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.359 12.077 0.900 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.775 11.692 0.812 1.00 0.00 C ATOM 191 CZ TYR A 14 4.577 12.103 0.181 1.00 0.00 C ATOM 192 OH TYR A 14 4.586 12.501 -1.123 1.00 0.00 O ATOM 0 H TYR A 14 5.328 9.058 2.754 1.00 0.00 H new ATOM 0 HA TYR A 14 4.354 8.918 5.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.832 11.371 4.886 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.511 10.894 4.739 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.424 11.682 2.805 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.669 10.979 2.641 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.438 12.363 0.414 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.704 11.691 0.261 1.00 0.00 H new ATOM 0 HH TYR A 14 5.502 12.463 -1.470 1.00 0.00 H new ATOM 202 N GLN A 15 2.113 8.713 3.128 1.00 0.00 N ATOM 203 CA GLN A 15 0.718 8.352 2.874 1.00 0.00 C ATOM 204 C GLN A 15 0.483 6.855 3.119 1.00 0.00 C ATOM 205 O GLN A 15 -0.534 6.496 3.702 1.00 0.00 O ATOM 206 CB GLN A 15 0.339 8.758 1.437 1.00 0.00 C ATOM 207 CG GLN A 15 -0.049 10.245 1.324 1.00 0.00 C ATOM 208 CD GLN A 15 -1.566 10.473 1.287 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.127 10.895 0.283 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.304 10.204 2.347 1.00 0.00 N ATOM 0 H GLN A 15 2.703 8.631 2.300 1.00 0.00 H new ATOM 0 HA GLN A 15 0.075 8.891 3.569 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.178 8.554 0.772 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.494 8.142 1.097 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.373 10.789 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.397 10.663 0.421 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.865 9.851 3.198 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.313 10.349 2.316 1.00 0.00 H new ATOM 219 N LEU A 16 1.432 5.982 2.764 1.00 0.00 N ATOM 220 CA LEU A 16 1.397 4.549 3.073 1.00 0.00 C ATOM 221 C LEU A 16 1.316 4.277 4.582 1.00 0.00 C ATOM 222 O LEU A 16 0.627 3.351 5.009 1.00 0.00 O ATOM 223 CB LEU A 16 2.649 3.893 2.475 1.00 0.00 C ATOM 224 CG LEU A 16 2.641 3.749 0.943 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.026 3.282 0.481 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.607 2.726 0.470 1.00 0.00 C ATOM 0 H LEU A 16 2.264 6.258 2.242 1.00 0.00 H new ATOM 0 HA LEU A 16 0.495 4.122 2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.521 4.479 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.768 2.904 2.917 1.00 0.00 H new ATOM 0 HG LEU A 16 2.384 4.720 0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.031 3.177 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.775 4.016 0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.258 2.321 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.635 2.656 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.835 1.752 0.902 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.613 3.040 0.788 1.00 0.00 H new ATOM 238 N GLU A 17 1.975 5.107 5.394 1.00 0.00 N ATOM 239 CA GLU A 17 1.920 5.036 6.856 1.00 0.00 C ATOM 240 C GLU A 17 0.493 5.218 7.408 1.00 0.00 C ATOM 241 O GLU A 17 0.165 4.684 8.466 1.00 0.00 O ATOM 242 CB GLU A 17 2.864 6.092 7.446 1.00 0.00 C ATOM 243 CG GLU A 17 3.193 5.818 8.918 1.00 0.00 C ATOM 244 CD GLU A 17 4.211 6.835 9.455 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.800 7.941 9.881 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.428 6.533 9.470 1.00 0.00 O ATOM 0 H GLU A 17 2.571 5.859 5.049 1.00 0.00 H new ATOM 0 HA GLU A 17 2.239 4.037 7.154 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.787 6.115 6.867 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.406 7.077 7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.281 5.863 9.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.592 4.809 9.023 1.00 0.00 H new ATOM 253 N ASN A 18 -0.389 5.912 6.684 1.00 0.00 N ATOM 254 CA ASN A 18 -1.796 6.070 7.081 1.00 0.00 C ATOM 255 C ASN A 18 -2.580 4.741 7.097 1.00 0.00 C ATOM 256 O ASN A 18 -3.629 4.657 7.739 1.00 0.00 O ATOM 257 CB ASN A 18 -2.515 7.081 6.169 1.00 0.00 C ATOM 258 CG ASN A 18 -1.864 8.463 6.071 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.888 9.106 5.028 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.279 8.983 7.138 1.00 0.00 N ATOM 0 H ASN A 18 -0.152 6.380 5.809 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.774 6.445 8.104 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.579 6.657 5.167 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.537 7.205 6.529 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.855 9.909 7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.252 8.458 8.012 1.00 0.00 H new ATOM 267 N TYR A 19 -2.078 3.700 6.420 1.00 0.00 N ATOM 268 CA TYR A 19 -2.670 2.357 6.378 1.00 0.00 C ATOM 269 C TYR A 19 -1.867 1.327 7.208 1.00 0.00 C ATOM 270 O TYR A 19 -2.151 0.128 7.174 1.00 0.00 O ATOM 271 CB TYR A 19 -2.829 1.926 4.911 1.00 0.00 C ATOM 272 CG TYR A 19 -3.289 3.024 3.964 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.635 3.432 3.910 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.338 3.654 3.143 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.022 4.472 3.040 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.709 4.693 2.272 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.060 5.108 2.219 1.00 0.00 C ATOM 278 OH TYR A 19 -4.441 6.110 1.379 1.00 0.00 O ATOM 0 H TYR A 19 -1.222 3.772 5.870 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.654 2.395 6.846 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.874 1.538 4.557 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.544 1.104 4.865 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.371 2.949 4.535 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.307 3.335 3.182 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.055 4.784 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.968 5.171 1.648 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.660 6.440 0.887 1.00 0.00 H new ATOM 288 N CYS A 20 -0.858 1.789 7.957 1.00 0.00 N ATOM 289 CA CYS A 20 -0.051 0.968 8.872 1.00 0.00 C ATOM 290 C CYS A 20 -0.855 0.576 10.126 1.00 0.00 C ATOM 291 O CYS A 20 -1.565 1.409 10.696 1.00 0.00 O ATOM 292 CB CYS A 20 1.219 1.756 9.231 1.00 0.00 C ATOM 293 SG CYS A 20 2.396 1.003 10.387 1.00 0.00 S ATOM 0 H CYS A 20 -0.572 2.768 7.944 1.00 0.00 H new ATOM 0 HA CYS A 20 0.229 0.034 8.385 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.752 1.969 8.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.910 2.714 9.648 1.00 0.00 H new ATOM 298 N ASN A 21 -0.742 -0.677 10.580 1.00 0.00 N ATOM 299 CA ASN A 21 -1.411 -1.156 11.799 1.00 0.00 C ATOM 300 C ASN A 21 -0.923 -0.407 13.054 1.00 0.00 C ATOM 301 O ASN A 21 0.242 -0.521 13.459 1.00 0.00 O ATOM 302 CB ASN A 21 -1.210 -2.673 11.955 1.00 0.00 C ATOM 303 CG ASN A 21 -2.024 -3.527 11.020 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.971 -3.115 10.360 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.673 -4.790 11.005 1.00 0.00 N ATOM 0 H ASN A 21 -0.183 -1.391 10.113 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.476 -0.950 11.696 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.155 -2.901 11.804 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.453 -2.952 12.980 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.192 -5.457 10.434 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.880 -5.106 11.564 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 11.210 0.123 -2.641 1.00 0.00 N ATOM 314 CA PHE B 1 10.073 -0.185 -3.512 1.00 0.00 C ATOM 315 C PHE B 1 9.721 0.955 -4.486 1.00 0.00 C ATOM 316 O PHE B 1 8.991 0.716 -5.448 1.00 0.00 O ATOM 317 CB PHE B 1 8.870 -0.581 -2.646 1.00 0.00 C ATOM 318 CG PHE B 1 8.372 0.515 -1.730 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.491 1.494 -2.219 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.796 0.562 -0.391 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.014 2.504 -1.366 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.297 1.551 0.473 1.00 0.00 C ATOM 323 CZ PHE B 1 7.396 2.515 -0.012 1.00 0.00 C ATOM 0 H1 PHE B 1 11.629 -0.762 -2.292 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.924 0.656 -3.177 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.885 0.694 -1.835 1.00 0.00 H new ATOM 0 HA PHE B 1 10.359 -1.022 -4.149 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.054 -0.891 -3.299 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.142 -1.447 -2.042 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.180 1.470 -3.253 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.507 -0.164 -0.025 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.356 3.270 -1.749 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.605 1.571 1.508 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.997 3.265 0.655 1.00 0.00 H new ATOM 333 N VAL B 2 10.241 2.159 -4.216 1.00 0.00 N ATOM 334 CA VAL B 2 10.094 3.455 -4.919 1.00 0.00 C ATOM 335 C VAL B 2 8.658 4.006 -4.989 1.00 0.00 C ATOM 336 O VAL B 2 7.678 3.267 -5.064 1.00 0.00 O ATOM 337 CB VAL B 2 10.791 3.534 -6.305 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.290 3.211 -6.188 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.173 2.701 -7.439 1.00 0.00 C ATOM 0 H VAL B 2 10.848 2.268 -3.404 1.00 0.00 H new ATOM 0 HA VAL B 2 10.645 4.122 -4.256 1.00 0.00 H new ATOM 0 HB VAL B 2 10.631 4.570 -6.602 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.754 3.273 -7.173 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.765 3.927 -5.517 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.415 2.203 -5.791 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.751 2.843 -8.352 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.184 1.647 -7.163 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.145 3.022 -7.607 1.00 0.00 H new ATOM 349 N ASN B 3 8.533 5.340 -4.999 1.00 0.00 N ATOM 350 CA ASN B 3 7.255 6.021 -5.244 1.00 0.00 C ATOM 351 C ASN B 3 6.745 5.725 -6.670 1.00 0.00 C ATOM 352 O ASN B 3 7.495 5.813 -7.647 1.00 0.00 O ATOM 353 CB ASN B 3 7.358 7.522 -4.921 1.00 0.00 C ATOM 354 CG ASN B 3 8.224 8.320 -5.895 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.753 8.810 -6.915 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.505 8.487 -5.608 1.00 0.00 N ATOM 0 H ASN B 3 9.314 5.976 -4.838 1.00 0.00 H new ATOM 0 HA ASN B 3 6.501 5.624 -4.564 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.355 7.949 -4.912 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.763 7.638 -3.916 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.103 9.024 -6.236 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.895 8.078 -4.759 1.00 0.00 H new ATOM 363 N GLN B 4 5.479 5.313 -6.781 1.00 0.00 N ATOM 364 CA GLN B 4 4.886 4.750 -7.996 1.00 0.00 C ATOM 365 C GLN B 4 3.361 4.643 -7.834 1.00 0.00 C ATOM 366 O GLN B 4 2.828 4.807 -6.735 1.00 0.00 O ATOM 367 CB GLN B 4 5.521 3.367 -8.279 1.00 0.00 C ATOM 368 CG GLN B 4 5.592 3.026 -9.779 1.00 0.00 C ATOM 369 CD GLN B 4 6.425 1.770 -10.053 1.00 0.00 C ATOM 370 OE1 GLN B 4 5.948 0.774 -10.585 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.698 1.766 -9.707 1.00 0.00 N ATOM 0 H GLN B 4 4.819 5.364 -6.005 1.00 0.00 H new ATOM 0 HA GLN B 4 5.086 5.403 -8.845 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.527 3.344 -7.860 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.944 2.598 -7.765 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.583 2.881 -10.164 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.021 3.869 -10.321 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.109 2.588 -9.263 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.272 0.941 -9.883 1.00 0.00 H new ATOM 380 N HIS B 5 2.648 4.322 -8.914 1.00 0.00 N ATOM 381 CA HIS B 5 1.209 4.019 -8.896 1.00 0.00 C ATOM 382 C HIS B 5 0.940 2.591 -8.345 1.00 0.00 C ATOM 383 O HIS B 5 0.423 1.713 -9.044 1.00 0.00 O ATOM 384 CB HIS B 5 0.633 4.245 -10.302 1.00 0.00 C ATOM 385 CG HIS B 5 0.823 5.647 -10.814 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.048 6.753 -10.458 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.773 6.043 -11.710 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.546 7.785 -11.157 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.586 7.392 -11.915 1.00 0.00 N ATOM 0 H HIS B 5 3.059 4.263 -9.846 1.00 0.00 H new ATOM 0 HA HIS B 5 0.695 4.694 -8.212 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.104 3.548 -10.995 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.432 4.013 -10.291 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.526 5.419 -12.169 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.164 8.794 -11.117 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.138 7.988 -12.532 1.00 0.00 H new ATOM 397 N LEU B 6 1.395 2.341 -7.109 1.00 0.00 N ATOM 398 CA LEU B 6 1.453 1.036 -6.439 1.00 0.00 C ATOM 399 C LEU B 6 0.108 0.297 -6.435 1.00 0.00 C ATOM 400 O LEU B 6 -0.927 0.852 -6.071 1.00 0.00 O ATOM 401 CB LEU B 6 1.914 1.237 -4.987 1.00 0.00 C ATOM 402 CG LEU B 6 3.333 1.803 -4.791 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.532 1.989 -3.289 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.413 0.860 -5.324 1.00 0.00 C ATOM 0 H LEU B 6 1.753 3.089 -6.516 1.00 0.00 H new ATOM 0 HA LEU B 6 2.157 0.421 -7.000 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.208 1.906 -4.494 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.855 0.277 -4.474 1.00 0.00 H new ATOM 0 HG LEU B 6 3.425 2.739 -5.343 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.528 2.390 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.783 2.682 -2.906 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.427 1.028 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.395 1.304 -5.163 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.355 -0.094 -4.799 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.259 0.697 -6.391 1.00 0.00 H new ATOM 416 N CYS B 7 0.133 -0.991 -6.780 1.00 0.00 N ATOM 417 CA CYS B 7 -1.076 -1.806 -6.943 1.00 0.00 C ATOM 418 C CYS B 7 -0.772 -3.296 -6.734 1.00 0.00 C ATOM 419 O CYS B 7 0.304 -3.767 -7.115 1.00 0.00 O ATOM 420 CB CYS B 7 -1.655 -1.515 -8.335 1.00 0.00 C ATOM 421 SG CYS B 7 -3.411 -1.890 -8.540 1.00 0.00 S ATOM 0 H CYS B 7 0.997 -1.503 -6.956 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.816 -1.547 -6.186 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.497 -0.461 -8.562 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.091 -2.087 -9.071 1.00 0.00 H new ATOM 426 N GLY B 8 -1.691 -4.033 -6.096 1.00 0.00 N ATOM 427 CA GLY B 8 -1.530 -5.465 -5.805 1.00 0.00 C ATOM 428 C GLY B 8 -0.323 -5.744 -4.906 1.00 0.00 C ATOM 429 O GLY B 8 -0.157 -5.119 -3.856 1.00 0.00 O ATOM 0 H GLY B 8 -2.576 -3.649 -5.764 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.433 -5.839 -5.323 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.418 -6.013 -6.740 1.00 0.00 H new ATOM 433 N SER B 9 0.527 -6.679 -5.325 1.00 0.00 N ATOM 434 CA SER B 9 1.750 -7.077 -4.611 1.00 0.00 C ATOM 435 C SER B 9 2.659 -5.882 -4.282 1.00 0.00 C ATOM 436 O SER B 9 3.056 -5.723 -3.132 1.00 0.00 O ATOM 437 CB SER B 9 2.525 -8.109 -5.446 1.00 0.00 C ATOM 438 OG SER B 9 1.701 -9.203 -5.838 1.00 0.00 O ATOM 0 H SER B 9 0.386 -7.197 -6.192 1.00 0.00 H new ATOM 0 HA SER B 9 1.442 -7.516 -3.662 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.932 -7.625 -6.334 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.372 -8.481 -4.869 1.00 0.00 H new ATOM 0 HG SER B 9 2.229 -9.836 -6.368 1.00 0.00 H new ATOM 444 N HIS B 10 2.932 -4.981 -5.234 1.00 0.00 N ATOM 445 CA HIS B 10 3.768 -3.788 -5.017 1.00 0.00 C ATOM 446 C HIS B 10 3.277 -2.931 -3.833 1.00 0.00 C ATOM 447 O HIS B 10 4.079 -2.456 -3.030 1.00 0.00 O ATOM 448 CB HIS B 10 3.800 -2.936 -6.304 1.00 0.00 C ATOM 449 CG HIS B 10 5.142 -2.329 -6.634 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.576 -2.030 -7.928 1.00 0.00 N ATOM 451 CD2 HIS B 10 6.075 -1.883 -5.745 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.754 -1.402 -7.781 1.00 0.00 C ATOM 453 NE2 HIS B 10 7.078 -1.293 -6.481 1.00 0.00 N ATOM 0 H HIS B 10 2.576 -5.058 -6.187 1.00 0.00 H new ATOM 0 HA HIS B 10 4.772 -4.133 -4.770 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.484 -3.558 -7.141 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.069 -2.133 -6.209 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.035 -1.975 -4.670 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.359 -1.034 -8.597 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.918 -0.852 -6.106 1.00 0.00 H new ATOM 461 N LEU B 11 1.952 -2.774 -3.702 1.00 0.00 N ATOM 462 CA LEU B 11 1.320 -2.041 -2.603 1.00 0.00 C ATOM 463 C LEU B 11 1.464 -2.792 -1.272 1.00 0.00 C ATOM 464 O LEU B 11 1.820 -2.168 -0.280 1.00 0.00 O ATOM 465 CB LEU B 11 -0.140 -1.737 -2.994 1.00 0.00 C ATOM 466 CG LEU B 11 -0.947 -0.899 -1.981 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.285 0.448 -1.649 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.343 -0.639 -2.562 1.00 0.00 C ATOM 0 H LEU B 11 1.282 -3.159 -4.368 1.00 0.00 H new ATOM 0 HA LEU B 11 1.826 -1.090 -2.439 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.139 -1.214 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.659 -2.683 -3.149 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.997 -1.468 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.902 0.989 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.702 0.273 -1.220 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.185 1.038 -2.560 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.926 -0.047 -1.857 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.250 -0.095 -3.502 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.846 -1.590 -2.740 1.00 0.00 H new ATOM 480 N VAL B 12 1.288 -4.118 -1.251 1.00 0.00 N ATOM 481 CA VAL B 12 1.530 -4.949 -0.047 1.00 0.00 C ATOM 482 C VAL B 12 2.993 -4.877 0.408 1.00 0.00 C ATOM 483 O VAL B 12 3.252 -4.699 1.598 1.00 0.00 O ATOM 484 CB VAL B 12 1.147 -6.435 -0.288 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.535 -7.381 0.866 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.357 -6.593 -0.550 1.00 0.00 C ATOM 0 H VAL B 12 0.975 -4.652 -2.061 1.00 0.00 H new ATOM 0 HA VAL B 12 0.893 -4.540 0.738 1.00 0.00 H new ATOM 0 HB VAL B 12 1.724 -6.723 -1.167 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.233 -8.399 0.619 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.614 -7.349 1.016 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.032 -7.065 1.780 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.589 -7.645 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.917 -6.228 0.311 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.635 -6.018 -1.433 1.00 0.00 H new ATOM 496 N GLU B 13 3.935 -4.991 -0.530 1.00 0.00 N ATOM 497 CA GLU B 13 5.377 -4.907 -0.275 1.00 0.00 C ATOM 498 C GLU B 13 5.751 -3.530 0.284 1.00 0.00 C ATOM 499 O GLU B 13 6.449 -3.439 1.293 1.00 0.00 O ATOM 500 CB GLU B 13 6.160 -5.155 -1.576 1.00 0.00 C ATOM 501 CG GLU B 13 6.026 -6.570 -2.155 1.00 0.00 C ATOM 502 CD GLU B 13 6.923 -7.579 -1.422 1.00 0.00 C ATOM 503 OE1 GLU B 13 8.114 -7.714 -1.791 1.00 0.00 O ATOM 504 OE2 GLU B 13 6.441 -8.256 -0.483 1.00 0.00 O1- ATOM 0 H GLU B 13 3.712 -5.148 -1.513 1.00 0.00 H new ATOM 0 HA GLU B 13 5.635 -5.670 0.459 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.825 -4.439 -2.326 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.215 -4.953 -1.391 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.987 -6.893 -2.087 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.287 -6.555 -3.213 1.00 0.00 H new ATOM 511 N ALA B 14 5.251 -2.455 -0.331 1.00 0.00 N ATOM 512 CA ALA B 14 5.481 -1.082 0.099 1.00 0.00 C ATOM 513 C ALA B 14 4.928 -0.821 1.504 1.00 0.00 C ATOM 514 O ALA B 14 5.657 -0.352 2.380 1.00 0.00 O ATOM 515 CB ALA B 14 4.829 -0.166 -0.936 1.00 0.00 C ATOM 0 H ALA B 14 4.662 -2.522 -1.161 1.00 0.00 H new ATOM 0 HA ALA B 14 6.551 -0.887 0.162 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.980 0.874 -0.648 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.280 -0.341 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.761 -0.377 -0.987 1.00 0.00 H new ATOM 521 N LEU B 15 3.659 -1.172 1.743 1.00 0.00 N ATOM 522 CA LEU B 15 3.015 -1.030 3.048 1.00 0.00 C ATOM 523 C LEU B 15 3.786 -1.773 4.139 1.00 0.00 C ATOM 524 O LEU B 15 4.029 -1.206 5.201 1.00 0.00 O ATOM 525 CB LEU B 15 1.567 -1.532 2.970 1.00 0.00 C ATOM 526 CG LEU B 15 0.589 -0.607 2.234 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.705 -1.374 1.956 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.292 0.649 3.057 1.00 0.00 C ATOM 0 H LEU B 15 3.047 -1.566 1.028 1.00 0.00 H new ATOM 0 HA LEU B 15 3.014 0.027 3.315 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.563 -2.504 2.476 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.199 -1.689 3.984 1.00 0.00 H new ATOM 0 HG LEU B 15 1.041 -0.288 1.295 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.407 -0.725 1.433 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.486 -2.245 1.338 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.145 -1.699 2.899 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.404 1.286 2.511 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.151 0.363 4.011 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.219 1.194 3.236 1.00 0.00 H new ATOM 540 N TYR B 16 4.240 -2.998 3.870 1.00 0.00 N ATOM 541 CA TYR B 16 5.100 -3.750 4.785 1.00 0.00 C ATOM 542 C TYR B 16 6.461 -3.062 5.018 1.00 0.00 C ATOM 543 O TYR B 16 6.903 -2.961 6.161 1.00 0.00 O ATOM 544 CB TYR B 16 5.284 -5.178 4.255 1.00 0.00 C ATOM 545 CG TYR B 16 6.381 -5.926 4.984 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.204 -6.291 6.333 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.623 -6.135 4.354 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.268 -6.859 7.057 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.692 -6.700 5.074 1.00 0.00 C ATOM 550 CZ TYR B 16 8.519 -7.065 6.428 1.00 0.00 C ATOM 551 OH TYR B 16 9.560 -7.601 7.125 1.00 0.00 O ATOM 0 H TYR B 16 4.021 -3.498 3.009 1.00 0.00 H new ATOM 0 HA TYR B 16 4.608 -3.784 5.757 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.346 -5.724 4.356 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.518 -5.141 3.191 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.249 -6.134 6.813 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.755 -5.861 3.318 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.130 -7.137 8.091 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.646 -6.855 4.591 1.00 0.00 H new ATOM 0 HH TYR B 16 10.343 -7.674 6.540 1.00 0.00 H new ATOM 561 N LEU B 17 7.117 -2.553 3.969 1.00 0.00 N ATOM 562 CA LEU B 17 8.425 -1.891 4.076 1.00 0.00 C ATOM 563 C LEU B 17 8.348 -0.544 4.815 1.00 0.00 C ATOM 564 O LEU B 17 9.277 -0.203 5.547 1.00 0.00 O ATOM 565 CB LEU B 17 9.035 -1.757 2.669 1.00 0.00 C ATOM 566 CG LEU B 17 9.591 -3.091 2.118 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.890 -2.953 0.621 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.870 -3.536 2.846 1.00 0.00 C ATOM 0 H LEU B 17 6.755 -2.588 3.016 1.00 0.00 H new ATOM 0 HA LEU B 17 9.082 -2.510 4.688 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.276 -1.377 1.985 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.837 -1.020 2.696 1.00 0.00 H new ATOM 0 HG LEU B 17 8.827 -3.850 2.286 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.281 -3.896 0.240 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.973 -2.699 0.089 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.628 -2.166 0.468 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.221 -4.477 2.423 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.641 -2.775 2.726 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.657 -3.672 3.906 1.00 0.00 H new ATOM 580 N VAL B 18 7.238 0.188 4.683 1.00 0.00 N ATOM 581 CA VAL B 18 6.949 1.412 5.460 1.00 0.00 C ATOM 582 C VAL B 18 6.612 1.077 6.919 1.00 0.00 C ATOM 583 O VAL B 18 7.222 1.619 7.841 1.00 0.00 O ATOM 584 CB VAL B 18 5.785 2.207 4.826 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.325 3.414 5.662 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.206 2.727 3.450 1.00 0.00 C ATOM 0 H VAL B 18 6.498 -0.052 4.023 1.00 0.00 H new ATOM 0 HA VAL B 18 7.848 2.028 5.443 1.00 0.00 H new ATOM 0 HB VAL B 18 4.950 1.509 4.764 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.506 3.920 5.151 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.986 3.071 6.640 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.157 4.107 5.789 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.383 3.287 3.005 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.073 3.379 3.557 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.462 1.886 2.806 1.00 0.00 H new ATOM 596 N CYS B 19 5.630 0.195 7.130 1.00 0.00 N ATOM 597 CA CYS B 19 5.061 -0.098 8.456 1.00 0.00 C ATOM 598 C CYS B 19 5.954 -0.970 9.360 1.00 0.00 C ATOM 599 O CYS B 19 5.892 -0.865 10.588 1.00 0.00 O ATOM 600 CB CYS B 19 3.702 -0.779 8.247 1.00 0.00 C ATOM 601 SG CYS B 19 2.673 -0.901 9.729 1.00 0.00 S ATOM 0 H CYS B 19 5.200 -0.344 6.378 1.00 0.00 H new ATOM 0 HA CYS B 19 4.967 0.851 8.983 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.151 -0.229 7.484 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.871 -1.783 7.857 1.00 0.00 H new ATOM 606 N GLY B 20 6.780 -1.838 8.768 1.00 0.00 N ATOM 607 CA GLY B 20 7.577 -2.855 9.463 1.00 0.00 C ATOM 608 C GLY B 20 6.761 -4.102 9.817 1.00 0.00 C ATOM 609 O GLY B 20 5.712 -4.372 9.228 1.00 0.00 O ATOM 0 H GLY B 20 6.917 -1.853 7.757 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.420 -3.143 8.834 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.992 -2.426 10.375 1.00 0.00 H new ATOM 613 N GLU B 21 7.243 -4.860 10.806 1.00 0.00 N ATOM 614 CA GLU B 21 6.672 -6.145 11.250 1.00 0.00 C ATOM 615 C GLU B 21 5.228 -6.074 11.794 1.00 0.00 C ATOM 616 O GLU B 21 4.587 -7.112 11.976 1.00 0.00 O ATOM 617 CB GLU B 21 7.615 -6.798 12.278 1.00 0.00 C ATOM 618 CG GLU B 21 7.716 -6.034 13.608 1.00 0.00 C ATOM 619 CD GLU B 21 8.700 -6.727 14.563 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.272 -7.607 15.348 1.00 0.00 O ATOM 621 OE2 GLU B 21 9.909 -6.393 14.539 1.00 0.00 O1- ATOM 0 H GLU B 21 8.069 -4.591 11.341 1.00 0.00 H new ATOM 0 HA GLU B 21 6.591 -6.760 10.354 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.270 -7.812 12.479 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.610 -6.880 11.842 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.043 -5.011 13.421 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.732 -5.974 14.073 1.00 0.00 H new ATOM 628 N ARG B 22 4.699 -4.866 12.039 1.00 0.00 N ATOM 629 CA ARG B 22 3.324 -4.637 12.509 1.00 0.00 C ATOM 630 C ARG B 22 2.259 -4.990 11.452 1.00 0.00 C ATOM 631 O ARG B 22 1.123 -5.309 11.816 1.00 0.00 O ATOM 632 CB ARG B 22 3.157 -3.169 12.951 1.00 0.00 C ATOM 633 CG ARG B 22 4.145 -2.694 14.032 1.00 0.00 C ATOM 634 CD ARG B 22 4.085 -3.529 15.319 1.00 0.00 C ATOM 635 NE ARG B 22 4.998 -2.989 16.343 1.00 0.00 N ATOM 636 CZ ARG B 22 5.220 -3.503 17.547 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.611 -4.594 17.966 1.00 0.00 N ATOM 638 NH2 ARG B 22 6.069 -2.915 18.361 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.226 -4.002 11.913 1.00 0.00 H new ATOM 0 HA ARG B 22 3.164 -5.305 13.355 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.265 -2.528 12.076 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.142 -3.032 13.323 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.158 -2.731 13.630 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.935 -1.652 14.273 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.065 -3.537 15.704 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.351 -4.563 15.099 1.00 0.00 H new ATOM 0 HE ARG B 22 5.508 -2.139 16.104 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.945 -5.071 17.359 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.806 -4.961 18.898 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.554 -2.067 18.067 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.242 -3.307 19.287 1.00 0.00 H new ATOM 652 N GLY B 23 2.612 -4.947 10.160 1.00 0.00 N ATOM 653 CA GLY B 23 1.725 -5.285 9.038 1.00 0.00 C ATOM 654 C GLY B 23 0.659 -4.224 8.753 1.00 0.00 C ATOM 655 O GLY B 23 0.680 -3.122 9.294 1.00 0.00 O ATOM 0 H GLY B 23 3.546 -4.669 9.858 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.328 -5.431 8.142 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.232 -6.234 9.249 1.00 0.00 H new ATOM 659 N HIS B 24 -0.292 -4.563 7.890 1.00 0.00 N ATOM 660 CA HIS B 24 -1.344 -3.654 7.415 1.00 0.00 C ATOM 661 C HIS B 24 -2.664 -4.389 7.111 1.00 0.00 C ATOM 662 O HIS B 24 -2.679 -5.589 6.823 1.00 0.00 O ATOM 663 CB HIS B 24 -0.820 -2.876 6.197 1.00 0.00 C ATOM 664 CG HIS B 24 -0.264 -3.757 5.113 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.004 -4.341 4.084 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.055 -4.066 4.955 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.102 -4.979 3.322 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.140 -4.841 3.822 1.00 0.00 N ATOM 0 H HIS B 24 -0.360 -5.498 7.488 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.583 -2.949 8.211 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.630 -2.274 5.785 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -0.044 -2.184 6.525 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.871 -3.762 5.593 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.341 -5.531 2.425 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.993 -5.240 3.430 1.00 0.00 H new ATOM 676 N PHE B 25 -3.779 -3.657 7.183 1.00 0.00 N ATOM 677 CA PHE B 25 -5.137 -4.188 7.022 1.00 0.00 C ATOM 678 C PHE B 25 -5.573 -4.372 5.555 1.00 0.00 C ATOM 679 O PHE B 25 -6.607 -4.988 5.297 1.00 0.00 O ATOM 680 CB PHE B 25 -6.105 -3.281 7.800 1.00 0.00 C ATOM 681 CG PHE B 25 -6.035 -1.801 7.458 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.600 -1.320 6.259 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.406 -0.900 8.342 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.542 0.051 5.950 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.367 0.471 8.040 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.943 0.949 6.851 1.00 0.00 C ATOM 0 H PHE B 25 -3.763 -2.653 7.359 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.153 -5.199 7.430 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.123 -3.629 7.623 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.909 -3.399 8.866 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.079 -2.006 5.576 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.954 -1.265 9.252 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.957 0.414 5.021 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.893 1.160 8.724 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.926 2.006 6.629 1.00 0.00 H new ATOM 696 N TYR B 26 -4.808 -3.851 4.585 1.00 0.00 N ATOM 697 CA TYR B 26 -5.147 -3.913 3.155 1.00 0.00 C ATOM 698 C TYR B 26 -5.146 -5.341 2.572 1.00 0.00 C ATOM 699 O TYR B 26 -6.002 -5.631 1.734 1.00 0.00 O ATOM 700 CB TYR B 26 -4.177 -3.005 2.377 1.00 0.00 C ATOM 701 CG TYR B 26 -4.115 -3.263 0.877 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.281 -3.199 0.088 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.898 -3.650 0.284 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.238 -3.551 -1.275 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.835 -3.943 -1.090 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.010 -3.909 -1.873 1.00 0.00 C ATOM 707 OH TYR B 26 -3.957 -4.231 -3.195 1.00 0.00 O ATOM 0 H TYR B 26 -3.928 -3.370 4.772 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.174 -3.563 3.049 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.466 -1.967 2.540 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.177 -3.127 2.793 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.212 -2.878 0.531 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.006 -3.722 0.889 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.144 -3.547 -1.863 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.889 -4.194 -1.546 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.034 -4.451 -3.441 1.00 0.00 H new ATOM 717 N THR B 27 -4.195 -6.192 3.002 1.00 0.00 N ATOM 718 CA THR B 27 -3.818 -7.513 2.437 1.00 0.00 C ATOM 719 C THR B 27 -4.913 -8.151 1.551 1.00 0.00 C ATOM 720 O THR B 27 -5.881 -8.692 2.098 1.00 0.00 O ATOM 721 CB THR B 27 -3.366 -8.480 3.545 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.307 -8.503 4.597 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.010 -8.071 4.127 1.00 0.00 C ATOM 0 H THR B 27 -3.624 -5.962 3.815 1.00 0.00 H new ATOM 0 HA THR B 27 -2.976 -7.322 1.772 1.00 0.00 H new ATOM 0 HB THR B 27 -3.282 -9.467 3.090 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.210 -8.588 4.226 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.721 -8.776 4.907 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.259 -8.076 3.337 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.083 -7.070 4.552 1.00 0.00 H new ATOM 731 N PRO B 28 -4.806 -8.053 0.206 1.00 0.00 N ATOM 732 CA PRO B 28 -5.905 -8.318 -0.719 1.00 0.00 C ATOM 733 C PRO B 28 -6.176 -9.820 -0.880 1.00 0.00 C ATOM 734 O PRO B 28 -5.312 -10.659 -0.619 1.00 0.00 O ATOM 735 CB PRO B 28 -5.491 -7.669 -2.045 1.00 0.00 C ATOM 736 CG PRO B 28 -3.969 -7.764 -2.013 1.00 0.00 C ATOM 737 CD PRO B 28 -3.658 -7.550 -0.534 1.00 0.00 C ATOM 0 HA PRO B 28 -6.842 -7.904 -0.346 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.910 -8.197 -2.901 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.830 -6.635 -2.111 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.615 -8.732 -2.367 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.501 -7.005 -2.640 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.749 -8.080 -0.248 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.492 -6.494 -0.321 1.00 0.00 H new ATOM 745 N LYS B 29 -7.378 -10.159 -1.359 1.00 0.00 N ATOM 746 CA LYS B 29 -7.850 -11.542 -1.563 1.00 0.00 C ATOM 747 C LYS B 29 -7.330 -12.234 -2.849 1.00 0.00 C ATOM 748 O LYS B 29 -7.949 -13.168 -3.368 1.00 0.00 O ATOM 749 CB LYS B 29 -9.385 -11.572 -1.415 1.00 0.00 C ATOM 750 CG LYS B 29 -10.135 -10.783 -2.504 1.00 0.00 C ATOM 751 CD LYS B 29 -11.650 -10.892 -2.295 1.00 0.00 C ATOM 752 CE LYS B 29 -12.392 -10.105 -3.383 1.00 0.00 C ATOM 753 NZ LYS B 29 -13.866 -10.189 -3.216 1.00 0.00 N1+ ATOM 0 H LYS B 29 -8.073 -9.461 -1.625 1.00 0.00 H new ATOM 0 HA LYS B 29 -7.405 -12.160 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -9.721 -12.609 -1.435 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -9.654 -11.169 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -9.832 -9.736 -2.477 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -9.869 -11.167 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -11.954 -11.938 -2.321 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -11.917 -10.507 -1.311 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -12.082 -9.061 -3.352 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -12.115 -10.491 -4.364 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -14.332 -9.645 -3.970 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -14.165 -11.183 -3.271 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -14.133 -9.798 -2.290 1.00 0.00 H new ATOM 767 N THR B 30 -6.198 -11.751 -3.366 1.00 0.00 N ATOM 768 CA THR B 30 -5.506 -12.208 -4.591 1.00 0.00 C ATOM 769 C THR B 30 -5.087 -13.681 -4.514 1.00 0.00 C ATOM 770 O THR B 30 -5.421 -14.445 -5.448 1.00 0.00 O ATOM 771 CB THR B 30 -4.278 -11.329 -4.871 1.00 0.00 C ATOM 772 OG1 THR B 30 -4.673 -9.972 -4.856 1.00 0.00 O ATOM 773 CG2 THR B 30 -3.649 -11.609 -6.237 1.00 0.00 C ATOM 774 OXT THR B 30 -4.430 -14.076 -3.523 1.00 0.00 O1- ATOM 0 H THR B 30 -5.702 -10.981 -2.918 1.00 0.00 H new ATOM 0 HA THR B 30 -6.218 -12.114 -5.411 1.00 0.00 H new ATOM 0 HB THR B 30 -3.542 -11.555 -4.099 1.00 0.00 H new ATOM 0 HG1 THR B 30 -3.895 -9.403 -5.032 1.00 0.00 H new ATOM 0 HG21 THR B 30 -2.786 -10.959 -6.380 1.00 0.00 H new ATOM 0 HG22 THR B 30 -3.331 -12.650 -6.285 1.00 0.00 H new ATOM 0 HG23 THR B 30 -4.382 -11.417 -7.021 1.00 0.00 H new TER 782 THR B 30