USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 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: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 GLN : amide:sc= -0.116 K(o=-0.12,f=-2.2!) USER MOD Single : B 4 HIS : no HE2:sc= -3.19! C(o=-3.2!,f=-3.3!) USER MOD Single : B 5 THR OG1 : rot -179:sc= 0.049 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B -1 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.017) USER MOD Single : B -2 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 HIS : no HD1:sc= -0.0812 X(o=-0.081,f=-0.32) USER MOD Single : B 14 THR OG1 : rot 94:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.722 4.035 -13.598 1.00 0.78 N ATOM 2 CA GLY A 1 -0.441 4.426 -12.191 1.00 1.15 C ATOM 3 C GLY A 1 -0.219 3.171 -11.345 1.00 0.67 C ATOM 4 O GLY A 1 -1.083 2.322 -11.253 1.00 0.73 O ATOM 0 H1 GLY A 1 -0.873 4.889 -14.172 1.00 0.78 H new ATOM 0 H2 GLY A 1 0.085 3.501 -13.978 1.00 0.78 H new ATOM 0 H3 GLY A 1 -1.575 3.442 -13.630 1.00 0.78 H new ATOM 0 HA2 GLY A 1 0.441 5.065 -12.150 1.00 1.15 H new ATOM 0 HA3 GLY A 1 -1.273 5.005 -11.790 1.00 1.15 H new ATOM 10 N ILE A 2 0.934 3.084 -10.749 1.00 0.49 N ATOM 11 CA ILE A 2 1.246 1.919 -9.914 1.00 0.24 C ATOM 12 C ILE A 2 0.597 2.092 -8.529 1.00 0.34 C ATOM 13 O ILE A 2 0.604 1.197 -7.705 1.00 0.56 O ATOM 14 CB ILE A 2 2.789 1.904 -9.846 1.00 0.62 C ATOM 15 CG1 ILE A 2 3.327 1.008 -8.736 1.00 1.06 C ATOM 16 CG2 ILE A 2 3.264 3.348 -9.602 1.00 1.03 C ATOM 17 CD1 ILE A 2 3.041 -0.468 -9.054 1.00 2.93 C ATOM 0 H ILE A 2 1.674 3.783 -10.812 1.00 0.49 H new ATOM 0 HA ILE A 2 0.863 0.977 -10.307 1.00 0.24 H new ATOM 0 HB ILE A 2 3.166 1.502 -10.787 1.00 0.62 H new ATOM 0 HG12 ILE A 2 4.400 1.161 -8.624 1.00 1.06 H new ATOM 0 HG13 ILE A 2 2.866 1.278 -7.786 1.00 1.06 H new ATOM 0 HG21 ILE A 2 4.353 3.369 -9.549 1.00 1.03 H new ATOM 0 HG22 ILE A 2 2.928 3.985 -10.420 1.00 1.03 H new ATOM 0 HG23 ILE A 2 2.848 3.714 -8.663 1.00 1.03 H new ATOM 0 HD11 ILE A 2 3.431 -1.095 -8.252 1.00 2.93 H new ATOM 0 HD12 ILE A 2 1.965 -0.619 -9.142 1.00 2.93 H new ATOM 0 HD13 ILE A 2 3.524 -0.738 -9.993 1.00 2.93 H new ATOM 29 N VAL A 3 0.008 3.244 -8.333 1.00 0.28 N ATOM 30 CA VAL A 3 -0.663 3.554 -7.034 1.00 0.42 C ATOM 31 C VAL A 3 -1.861 2.655 -6.749 1.00 0.52 C ATOM 32 O VAL A 3 -2.019 2.176 -5.643 1.00 0.60 O ATOM 33 CB VAL A 3 -1.135 5.008 -7.104 1.00 0.46 C ATOM 34 CG1 VAL A 3 -1.650 5.281 -8.518 1.00 0.48 C ATOM 35 CG2 VAL A 3 -2.265 5.240 -6.098 1.00 0.57 C ATOM 0 H VAL A 3 -0.037 3.992 -9.026 1.00 0.28 H new ATOM 0 HA VAL A 3 0.051 3.385 -6.228 1.00 0.42 H new ATOM 0 HB VAL A 3 -0.308 5.677 -6.865 1.00 0.46 H new ATOM 0 HG11 VAL A 3 -1.991 6.314 -8.588 1.00 0.48 H new ATOM 0 HG12 VAL A 3 -0.847 5.115 -9.236 1.00 0.48 H new ATOM 0 HG13 VAL A 3 -2.479 4.609 -8.739 1.00 0.48 H new ATOM 0 HG21 VAL A 3 -2.595 6.277 -6.154 1.00 0.57 H new ATOM 0 HG22 VAL A 3 -3.101 4.580 -6.331 1.00 0.57 H new ATOM 0 HG23 VAL A 3 -1.905 5.028 -5.091 1.00 0.57 H new ATOM 45 N ASP A 4 -2.690 2.434 -7.726 1.00 0.58 N ATOM 46 CA ASP A 4 -3.860 1.566 -7.476 1.00 0.69 C ATOM 47 C ASP A 4 -3.442 0.112 -7.501 1.00 0.67 C ATOM 48 O ASP A 4 -4.217 -0.772 -7.808 1.00 0.95 O ATOM 49 CB ASP A 4 -4.913 1.833 -8.558 1.00 0.74 C ATOM 50 CG ASP A 4 -4.479 1.166 -9.865 1.00 1.35 C ATOM 51 OD1 ASP A 4 -3.295 1.244 -10.147 1.00 2.52 O ATOM 52 OD2 ASP A 4 -5.358 0.614 -10.505 1.00 1.86 O ATOM 0 H ASP A 4 -2.608 2.811 -8.670 1.00 0.58 H new ATOM 0 HA ASP A 4 -4.280 1.786 -6.494 1.00 0.69 H new ATOM 0 HB2 ASP A 4 -5.881 1.444 -8.243 1.00 0.74 H new ATOM 0 HB3 ASP A 4 -5.033 2.906 -8.707 1.00 0.74 H new ATOM 57 N GLU A 5 -2.193 -0.087 -7.218 1.00 0.42 N ATOM 58 CA GLU A 5 -1.660 -1.465 -7.199 1.00 0.38 C ATOM 59 C GLU A 5 -0.775 -1.627 -5.974 1.00 0.25 C ATOM 60 O GLU A 5 -0.715 -2.687 -5.395 1.00 0.22 O ATOM 61 CB GLU A 5 -0.836 -1.718 -8.467 1.00 0.57 C ATOM 62 CG GLU A 5 -0.576 -3.219 -8.604 1.00 0.52 C ATOM 63 CD GLU A 5 -1.611 -3.826 -9.555 1.00 0.60 C ATOM 64 OE1 GLU A 5 -2.750 -3.404 -9.453 1.00 1.96 O ATOM 65 OE2 GLU A 5 -1.203 -4.676 -10.328 1.00 1.98 O ATOM 0 H GLU A 5 -1.518 0.646 -6.999 1.00 0.42 H new ATOM 0 HA GLU A 5 -2.482 -2.180 -7.162 1.00 0.38 H new ATOM 0 HB2 GLU A 5 -1.370 -1.347 -9.342 1.00 0.57 H new ATOM 0 HB3 GLU A 5 0.108 -1.176 -8.416 1.00 0.57 H new ATOM 0 HG2 GLU A 5 0.431 -3.392 -8.985 1.00 0.52 H new ATOM 0 HG3 GLU A 5 -0.635 -3.701 -7.628 1.00 0.52 H new ATOM 72 N CYS A 6 -0.084 -0.570 -5.620 1.00 0.33 N ATOM 73 CA CYS A 6 0.801 -0.641 -4.428 1.00 0.38 C ATOM 74 C CYS A 6 0.056 -0.096 -3.213 1.00 0.36 C ATOM 75 O CYS A 6 0.160 -0.631 -2.129 1.00 0.38 O ATOM 76 CB CYS A 6 2.059 0.219 -4.641 1.00 0.56 C ATOM 77 SG CYS A 6 3.556 -0.600 -5.245 1.00 0.29 S ATOM 0 H CYS A 6 -0.098 0.328 -6.103 1.00 0.33 H new ATOM 0 HA CYS A 6 1.088 -1.681 -4.272 1.00 0.38 H new ATOM 0 HB2 CYS A 6 1.806 1.013 -5.344 1.00 0.56 H new ATOM 0 HB3 CYS A 6 2.300 0.698 -3.692 1.00 0.56 H new ATOM 82 N CYS A 7 -0.719 0.947 -3.428 1.00 0.35 N ATOM 83 CA CYS A 7 -1.475 1.537 -2.291 1.00 0.32 C ATOM 84 C CYS A 7 -2.595 0.594 -1.903 1.00 0.28 C ATOM 85 O CYS A 7 -2.764 0.231 -0.757 1.00 0.29 O ATOM 86 CB CYS A 7 -2.091 2.863 -2.768 1.00 0.30 C ATOM 87 SG CYS A 7 -2.768 3.989 -1.516 1.00 0.29 S ATOM 0 H CYS A 7 -0.854 1.403 -4.330 1.00 0.35 H new ATOM 0 HA CYS A 7 -0.817 1.701 -1.438 1.00 0.32 H new ATOM 0 HB2 CYS A 7 -1.327 3.405 -3.325 1.00 0.30 H new ATOM 0 HB3 CYS A 7 -2.890 2.626 -3.471 1.00 0.30 H new ATOM 92 N LEU A 8 -3.328 0.228 -2.898 1.00 0.26 N ATOM 93 CA LEU A 8 -4.464 -0.684 -2.723 1.00 0.25 C ATOM 94 C LEU A 8 -4.052 -2.103 -2.303 1.00 0.22 C ATOM 95 O LEU A 8 -4.612 -2.660 -1.381 1.00 0.28 O ATOM 96 CB LEU A 8 -5.107 -0.721 -4.111 1.00 0.21 C ATOM 97 CG LEU A 8 -5.903 0.573 -4.338 1.00 0.93 C ATOM 98 CD1 LEU A 8 -6.500 0.546 -5.739 1.00 0.51 C ATOM 99 CD2 LEU A 8 -7.029 0.696 -3.311 1.00 1.90 C ATOM 0 H LEU A 8 -3.179 0.536 -3.859 1.00 0.26 H new ATOM 0 HA LEU A 8 -5.123 -0.339 -1.926 1.00 0.25 H new ATOM 0 HB2 LEU A 8 -4.339 -0.828 -4.877 1.00 0.21 H new ATOM 0 HB3 LEU A 8 -5.765 -1.586 -4.196 1.00 0.21 H new ATOM 0 HG LEU A 8 -5.235 1.427 -4.228 1.00 0.93 H new ATOM 0 HD11 LEU A 8 -7.067 1.461 -5.910 1.00 0.51 H new ATOM 0 HD12 LEU A 8 -5.699 0.473 -6.475 1.00 0.51 H new ATOM 0 HD13 LEU A 8 -7.161 -0.315 -5.836 1.00 0.51 H new ATOM 0 HD21 LEU A 8 -7.583 1.618 -3.487 1.00 1.90 H new ATOM 0 HD22 LEU A 8 -7.703 -0.155 -3.406 1.00 1.90 H new ATOM 0 HD23 LEU A 8 -6.605 0.713 -2.307 1.00 1.90 H new ATOM 111 N ARG A 9 -3.085 -2.655 -2.980 1.00 0.22 N ATOM 112 CA ARG A 9 -2.629 -4.033 -2.638 1.00 0.26 C ATOM 113 C ARG A 9 -1.109 -4.153 -2.736 1.00 0.25 C ATOM 114 O ARG A 9 -0.453 -3.256 -3.214 1.00 0.25 O ATOM 115 CB ARG A 9 -3.255 -4.975 -3.683 1.00 0.26 C ATOM 116 CG ARG A 9 -3.720 -4.163 -4.898 1.00 0.24 C ATOM 117 CD ARG A 9 -3.959 -5.113 -6.074 1.00 0.24 C ATOM 118 NE ARG A 9 -4.943 -6.160 -5.673 1.00 0.34 N ATOM 119 CZ ARG A 9 -6.091 -6.239 -6.295 1.00 1.50 C ATOM 120 NH1 ARG A 9 -6.136 -6.006 -7.579 1.00 1.05 N ATOM 121 NH2 ARG A 9 -7.158 -6.558 -5.614 1.00 3.14 N ATOM 0 H ARG A 9 -2.590 -2.213 -3.755 1.00 0.22 H new ATOM 0 HA ARG A 9 -2.925 -4.278 -1.618 1.00 0.26 H new ATOM 0 HB2 ARG A 9 -2.528 -5.726 -3.992 1.00 0.26 H new ATOM 0 HB3 ARG A 9 -4.099 -5.509 -3.246 1.00 0.26 H new ATOM 0 HG2 ARG A 9 -4.636 -3.621 -4.660 1.00 0.24 H new ATOM 0 HG3 ARG A 9 -2.969 -3.419 -5.163 1.00 0.24 H new ATOM 0 HD2 ARG A 9 -4.333 -4.558 -6.934 1.00 0.24 H new ATOM 0 HD3 ARG A 9 -3.021 -5.577 -6.377 1.00 0.24 H new ATOM 0 HE ARG A 9 -4.722 -6.810 -4.919 1.00 0.34 H new ATOM 0 HH11 ARG A 9 -5.283 -5.766 -8.084 1.00 1.05 H new ATOM 0 HH12 ARG A 9 -7.024 -6.064 -8.077 1.00 1.05 H new ATOM 0 HH21 ARG A 9 -7.088 -6.741 -4.613 1.00 3.14 H new ATOM 0 HH22 ARG A 9 -8.061 -6.624 -6.083 1.00 3.14 H new ATOM 135 N PRO A 10 -0.563 -5.237 -2.215 1.00 0.28 N ATOM 136 CA PRO A 10 0.887 -5.460 -2.263 1.00 0.27 C ATOM 137 C PRO A 10 1.471 -5.128 -3.630 1.00 0.24 C ATOM 138 O PRO A 10 0.773 -4.743 -4.547 1.00 0.43 O ATOM 139 CB PRO A 10 1.048 -6.956 -1.951 1.00 0.28 C ATOM 140 CG PRO A 10 -0.302 -7.449 -1.363 1.00 0.31 C ATOM 141 CD PRO A 10 -1.304 -6.288 -1.474 1.00 0.36 C ATOM 0 HA PRO A 10 1.418 -4.818 -1.560 1.00 0.27 H new ATOM 0 HB2 PRO A 10 1.301 -7.512 -2.854 1.00 0.28 H new ATOM 0 HB3 PRO A 10 1.859 -7.116 -1.240 1.00 0.28 H new ATOM 0 HG2 PRO A 10 -0.663 -8.321 -1.909 1.00 0.31 H new ATOM 0 HG3 PRO A 10 -0.180 -7.752 -0.323 1.00 0.31 H new ATOM 0 HD2 PRO A 10 -2.206 -6.590 -2.006 1.00 0.36 H new ATOM 0 HD3 PRO A 10 -1.617 -5.937 -0.491 1.00 0.36 H new ATOM 149 N CYS A 11 2.742 -5.315 -3.717 1.00 0.06 N ATOM 150 CA CYS A 11 3.489 -5.054 -4.937 1.00 0.12 C ATOM 151 C CYS A 11 4.927 -5.330 -4.562 1.00 0.31 C ATOM 152 O CYS A 11 5.852 -4.803 -5.136 1.00 0.33 O ATOM 153 CB CYS A 11 3.323 -3.590 -5.370 1.00 0.18 C ATOM 154 SG CYS A 11 3.678 -2.299 -4.157 1.00 0.62 S ATOM 0 H CYS A 11 3.315 -5.657 -2.945 1.00 0.06 H new ATOM 0 HA CYS A 11 3.147 -5.667 -5.771 1.00 0.12 H new ATOM 0 HB2 CYS A 11 3.967 -3.423 -6.233 1.00 0.18 H new ATOM 0 HB3 CYS A 11 2.295 -3.457 -5.708 1.00 0.18 H new ATOM 159 N SER A 12 5.053 -6.110 -3.523 1.00 0.47 N ATOM 160 CA SER A 12 6.403 -6.485 -3.025 1.00 0.70 C ATOM 161 C SER A 12 7.401 -6.580 -4.177 1.00 0.59 C ATOM 162 O SER A 12 7.081 -7.102 -5.225 1.00 0.47 O ATOM 163 CB SER A 12 6.285 -7.862 -2.364 1.00 0.97 C ATOM 164 OG SER A 12 7.254 -7.844 -1.330 1.00 1.23 O ATOM 0 H SER A 12 4.274 -6.505 -2.996 1.00 0.47 H new ATOM 0 HA SER A 12 6.756 -5.729 -2.324 1.00 0.70 H new ATOM 0 HB2 SER A 12 5.284 -8.027 -1.966 1.00 0.97 H new ATOM 0 HB3 SER A 12 6.481 -8.663 -3.077 1.00 0.97 H new ATOM 0 HG SER A 12 7.239 -8.700 -0.853 1.00 1.23 H new ATOM 170 N VAL A 13 8.570 -6.033 -3.944 1.00 0.67 N ATOM 171 CA VAL A 13 9.665 -6.034 -4.951 1.00 0.59 C ATOM 172 C VAL A 13 9.411 -6.905 -6.166 1.00 0.41 C ATOM 173 O VAL A 13 9.459 -6.419 -7.264 1.00 0.22 O ATOM 174 CB VAL A 13 10.935 -6.485 -4.197 1.00 0.83 C ATOM 175 CG1 VAL A 13 11.233 -7.978 -4.398 1.00 0.89 C ATOM 176 CG2 VAL A 13 12.107 -5.682 -4.704 1.00 0.82 C ATOM 0 H VAL A 13 8.812 -5.572 -3.067 1.00 0.67 H new ATOM 0 HA VAL A 13 9.759 -5.033 -5.372 1.00 0.59 H new ATOM 0 HB VAL A 13 10.769 -6.320 -3.132 1.00 0.83 H new ATOM 0 HG11 VAL A 13 12.135 -8.246 -3.848 1.00 0.89 H new ATOM 0 HG12 VAL A 13 10.394 -8.569 -4.030 1.00 0.89 H new ATOM 0 HG13 VAL A 13 11.381 -8.180 -5.459 1.00 0.89 H new ATOM 0 HG21 VAL A 13 13.012 -5.989 -4.180 1.00 0.82 H new ATOM 0 HG22 VAL A 13 12.230 -5.854 -5.773 1.00 0.82 H new ATOM 0 HG23 VAL A 13 11.926 -4.622 -4.525 1.00 0.82 H new ATOM 186 N ASP A 14 9.088 -8.138 -5.972 1.00 0.56 N ATOM 187 CA ASP A 14 8.848 -8.994 -7.157 1.00 0.58 C ATOM 188 C ASP A 14 7.692 -8.497 -8.024 1.00 0.49 C ATOM 189 O ASP A 14 7.228 -9.209 -8.893 1.00 0.61 O ATOM 190 CB ASP A 14 8.540 -10.414 -6.684 1.00 0.83 C ATOM 191 CG ASP A 14 9.834 -11.229 -6.656 1.00 0.70 C ATOM 192 OD1 ASP A 14 10.305 -11.532 -7.738 1.00 0.66 O ATOM 193 OD2 ASP A 14 10.276 -11.505 -5.552 1.00 1.05 O ATOM 0 H ASP A 14 8.980 -8.590 -5.064 1.00 0.56 H new ATOM 0 HA ASP A 14 9.749 -8.964 -7.770 1.00 0.58 H new ATOM 0 HB2 ASP A 14 8.091 -10.390 -5.691 1.00 0.83 H new ATOM 0 HB3 ASP A 14 7.816 -10.883 -7.350 1.00 0.83 H new ATOM 198 N VAL A 15 7.256 -7.293 -7.782 1.00 0.33 N ATOM 199 CA VAL A 15 6.131 -6.741 -8.592 1.00 0.33 C ATOM 200 C VAL A 15 6.512 -5.369 -9.129 1.00 0.24 C ATOM 201 O VAL A 15 6.059 -4.964 -10.178 1.00 0.31 O ATOM 202 CB VAL A 15 4.864 -6.584 -7.735 1.00 0.37 C ATOM 203 CG1 VAL A 15 3.739 -6.104 -8.653 1.00 0.43 C ATOM 204 CG2 VAL A 15 4.462 -7.919 -7.092 1.00 0.47 C ATOM 0 H VAL A 15 7.626 -6.670 -7.064 1.00 0.33 H new ATOM 0 HA VAL A 15 5.934 -7.434 -9.410 1.00 0.33 H new ATOM 0 HB VAL A 15 5.052 -5.870 -6.933 1.00 0.37 H new ATOM 0 HG11 VAL A 15 2.824 -5.982 -8.074 1.00 0.43 H new ATOM 0 HG12 VAL A 15 4.016 -5.149 -9.099 1.00 0.43 H new ATOM 0 HG13 VAL A 15 3.575 -6.838 -9.442 1.00 0.43 H new ATOM 0 HG21 VAL A 15 3.563 -7.778 -6.492 1.00 0.47 H new ATOM 0 HG22 VAL A 15 4.266 -8.654 -7.872 1.00 0.47 H new ATOM 0 HG23 VAL A 15 5.272 -8.274 -6.454 1.00 0.47 H new ATOM 214 N LEU A 16 7.340 -4.675 -8.397 1.00 0.15 N ATOM 215 CA LEU A 16 7.753 -3.331 -8.865 1.00 0.17 C ATOM 216 C LEU A 16 8.984 -3.503 -9.708 1.00 0.21 C ATOM 217 O LEU A 16 9.260 -2.731 -10.603 1.00 0.32 O ATOM 218 CB LEU A 16 8.115 -2.447 -7.667 1.00 0.09 C ATOM 219 CG LEU A 16 6.876 -2.213 -6.805 1.00 0.12 C ATOM 220 CD1 LEU A 16 7.303 -1.587 -5.477 1.00 0.23 C ATOM 221 CD2 LEU A 16 5.905 -1.265 -7.513 1.00 0.49 C ATOM 0 H LEU A 16 7.741 -4.978 -7.509 1.00 0.15 H new ATOM 0 HA LEU A 16 6.941 -2.867 -9.425 1.00 0.17 H new ATOM 0 HB2 LEU A 16 8.897 -2.923 -7.075 1.00 0.09 H new ATOM 0 HB3 LEU A 16 8.514 -1.494 -8.014 1.00 0.09 H new ATOM 0 HG LEU A 16 6.379 -3.168 -6.632 1.00 0.12 H new ATOM 0 HD11 LEU A 16 6.424 -1.417 -4.856 1.00 0.23 H new ATOM 0 HD12 LEU A 16 7.987 -2.260 -4.961 1.00 0.23 H new ATOM 0 HD13 LEU A 16 7.803 -0.637 -5.667 1.00 0.23 H new ATOM 0 HD21 LEU A 16 5.027 -1.108 -6.886 1.00 0.49 H new ATOM 0 HD22 LEU A 16 6.397 -0.309 -7.694 1.00 0.49 H new ATOM 0 HD23 LEU A 16 5.599 -1.701 -8.464 1.00 0.49 H new ATOM 233 N LEU A 17 9.707 -4.532 -9.391 1.00 0.14 N ATOM 234 CA LEU A 17 10.931 -4.803 -10.143 1.00 0.23 C ATOM 235 C LEU A 17 10.571 -5.027 -11.596 1.00 0.28 C ATOM 236 O LEU A 17 11.414 -5.039 -12.468 1.00 0.38 O ATOM 237 CB LEU A 17 11.512 -6.081 -9.552 1.00 0.20 C ATOM 238 CG LEU A 17 12.610 -5.713 -8.579 1.00 0.27 C ATOM 239 CD1 LEU A 17 13.120 -6.985 -7.901 1.00 0.27 C ATOM 240 CD2 LEU A 17 13.776 -5.048 -9.315 1.00 0.30 C ATOM 0 H LEU A 17 9.495 -5.191 -8.642 1.00 0.14 H new ATOM 0 HA LEU A 17 11.643 -3.980 -10.084 1.00 0.23 H new ATOM 0 HB2 LEU A 17 10.733 -6.650 -9.044 1.00 0.20 H new ATOM 0 HB3 LEU A 17 11.907 -6.717 -10.344 1.00 0.20 H new ATOM 0 HG LEU A 17 12.210 -5.018 -7.841 1.00 0.27 H new ATOM 0 HD11 LEU A 17 13.912 -6.730 -7.197 1.00 0.27 H new ATOM 0 HD12 LEU A 17 12.301 -7.466 -7.366 1.00 0.27 H new ATOM 0 HD13 LEU A 17 13.511 -7.668 -8.655 1.00 0.27 H new ATOM 0 HD21 LEU A 17 14.557 -4.790 -8.600 1.00 0.30 H new ATOM 0 HD22 LEU A 17 14.177 -5.737 -10.058 1.00 0.30 H new ATOM 0 HD23 LEU A 17 13.425 -4.143 -9.811 1.00 0.30 H new ATOM 252 N SER A 18 9.302 -5.201 -11.807 1.00 0.27 N ATOM 253 CA SER A 18 8.815 -5.431 -13.190 1.00 0.37 C ATOM 254 C SER A 18 8.385 -4.123 -13.852 1.00 0.54 C ATOM 255 O SER A 18 8.320 -4.041 -15.063 1.00 0.75 O ATOM 256 CB SER A 18 7.602 -6.356 -13.124 1.00 0.38 C ATOM 257 OG SER A 18 7.933 -7.294 -12.112 1.00 1.72 O ATOM 0 H SER A 18 8.582 -5.194 -11.085 1.00 0.27 H new ATOM 0 HA SER A 18 9.623 -5.869 -13.776 1.00 0.37 H new ATOM 0 HB2 SER A 18 6.695 -5.806 -12.875 1.00 0.38 H new ATOM 0 HB3 SER A 18 7.424 -6.848 -14.080 1.00 0.38 H new ATOM 0 HG SER A 18 7.197 -7.932 -12.003 1.00 1.72 H new ATOM 263 N TYR A 19 8.099 -3.123 -13.062 1.00 0.45 N ATOM 264 CA TYR A 19 7.676 -1.837 -13.669 1.00 0.61 C ATOM 265 C TYR A 19 8.860 -1.142 -14.333 1.00 0.73 C ATOM 266 O TYR A 19 8.699 -0.401 -15.285 1.00 0.89 O ATOM 267 CB TYR A 19 7.135 -0.935 -12.557 1.00 0.49 C ATOM 268 CG TYR A 19 5.661 -1.255 -12.333 1.00 0.52 C ATOM 269 CD1 TYR A 19 5.275 -2.531 -11.989 1.00 0.54 C ATOM 270 CD2 TYR A 19 4.693 -0.288 -12.507 1.00 0.55 C ATOM 271 CE1 TYR A 19 3.946 -2.840 -11.826 1.00 0.60 C ATOM 272 CE2 TYR A 19 3.362 -0.595 -12.347 1.00 0.62 C ATOM 273 CZ TYR A 19 2.976 -1.874 -12.004 1.00 0.65 C ATOM 274 OH TYR A 19 1.640 -2.186 -11.844 1.00 0.73 O ATOM 0 H TYR A 19 8.140 -3.142 -12.043 1.00 0.45 H new ATOM 0 HA TYR A 19 6.913 -2.029 -14.423 1.00 0.61 H new ATOM 0 HB2 TYR A 19 7.699 -1.092 -11.637 1.00 0.49 H new ATOM 0 HB3 TYR A 19 7.256 0.113 -12.830 1.00 0.49 H new ATOM 0 HD1 TYR A 19 6.024 -3.296 -11.846 1.00 0.54 H new ATOM 0 HD2 TYR A 19 4.983 0.718 -12.771 1.00 0.55 H new ATOM 0 HE1 TYR A 19 3.658 -3.846 -11.557 1.00 0.60 H new ATOM 0 HE2 TYR A 19 2.614 0.171 -12.491 1.00 0.62 H new ATOM 0 HH TYR A 19 1.096 -1.387 -12.006 1.00 0.73 H new ATOM 284 N CYS A 20 10.030 -1.401 -13.818 1.00 0.74 N ATOM 285 CA CYS A 20 11.246 -0.770 -14.399 1.00 0.96 C ATOM 286 C CYS A 20 11.931 -1.706 -15.390 1.00 1.35 C ATOM 287 O CYS A 20 12.751 -1.198 -16.137 1.00 1.25 O ATOM 288 CB CYS A 20 12.221 -0.445 -13.262 1.00 1.00 C ATOM 289 SG CYS A 20 12.455 1.303 -12.848 1.00 0.80 S ATOM 290 OXT CYS A 20 11.602 -2.879 -15.343 1.00 1.74 O ATOM 0 H CYS A 20 10.196 -2.019 -13.024 1.00 0.74 H new ATOM 0 HA CYS A 20 10.952 0.136 -14.929 1.00 0.96 H new ATOM 0 HB2 CYS A 20 11.879 -0.962 -12.365 1.00 1.00 H new ATOM 0 HB3 CYS A 20 13.193 -0.864 -13.520 1.00 1.00 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 8.255 -4.507 16.063 1.00 7.61 N HETATM 297 CA PCA B -2 6.986 -4.687 15.306 1.00 5.92 C HETATM 298 CB PCA B -2 6.018 -3.649 15.908 1.00 6.94 C HETATM 299 CG PCA B -2 6.784 -2.991 17.064 1.00 8.91 C HETATM 300 CD PCA B -2 8.171 -3.616 17.002 1.00 9.05 C HETATM 301 OE PCA B -2 9.073 -3.303 17.753 1.00 10.61 O HETATM 302 C PCA B -2 7.189 -4.421 13.815 1.00 4.71 C HETATM 303 O PCA B -2 7.225 -3.286 13.380 1.00 4.92 O HETATM 0 H2 PCA B -2 8.087 -4.694 17.072 1.00 7.61 H new HETATM 0 HA PCA B -2 6.610 -5.707 15.387 1.00 5.92 H new HETATM 0 HB2 PCA B -2 5.723 -2.910 15.163 1.00 6.94 H new HETATM 0 HB3 PCA B -2 5.105 -4.125 16.264 1.00 6.94 H new HETATM 0 HG2 PCA B -2 6.830 -1.908 16.945 1.00 8.91 H new HETATM 0 HG3 PCA B -2 6.302 -3.186 18.022 1.00 8.91 H new ATOM 310 N GLN B -1 7.314 -5.482 13.062 1.00 4.64 N ATOM 311 CA GLN B -1 7.516 -5.330 11.596 1.00 3.53 C ATOM 312 C GLN B -1 6.774 -6.439 10.817 1.00 2.31 C ATOM 313 O GLN B -1 7.277 -7.538 10.699 1.00 2.36 O ATOM 314 CB GLN B -1 9.022 -5.466 11.320 1.00 4.25 C ATOM 315 CG GLN B -1 9.546 -6.780 11.911 1.00 4.83 C ATOM 316 CD GLN B -1 10.716 -6.476 12.851 1.00 6.36 C ATOM 317 OE1 GLN B -1 10.781 -6.968 13.960 1.00 7.07 O ATOM 318 NE2 GLN B -1 11.661 -5.673 12.445 1.00 6.96 N ATOM 0 H GLN B -1 7.285 -6.444 13.400 1.00 4.64 H new ATOM 0 HA GLN B -1 7.129 -4.363 11.275 1.00 3.53 H new ATOM 0 HB2 GLN B -1 9.207 -5.441 10.246 1.00 4.25 H new ATOM 0 HB3 GLN B -1 9.558 -4.622 11.755 1.00 4.25 H new ATOM 0 HG2 GLN B -1 8.751 -7.292 12.454 1.00 4.83 H new ATOM 0 HG3 GLN B -1 9.869 -7.449 11.113 1.00 4.83 H new ATOM 0 HE21 GLN B -1 11.612 -5.257 11.515 1.00 6.96 H new ATOM 0 HE22 GLN B -1 12.449 -5.461 13.058 1.00 6.96 H new ATOM 327 N PRO B 0 5.592 -6.151 10.291 1.00 1.65 N ATOM 328 CA PRO B 0 4.839 -7.161 9.541 1.00 0.53 C ATOM 329 C PRO B 0 5.522 -7.430 8.201 1.00 0.42 C ATOM 330 O PRO B 0 6.716 -7.249 8.063 1.00 1.13 O ATOM 331 CB PRO B 0 3.444 -6.525 9.322 1.00 1.41 C ATOM 332 CG PRO B 0 3.522 -5.056 9.791 1.00 2.32 C ATOM 333 CD PRO B 0 4.924 -4.835 10.371 1.00 2.41 C ATOM 0 HA PRO B 0 4.777 -8.115 10.065 1.00 0.53 H new ATOM 0 HB2 PRO B 0 3.160 -6.577 8.271 1.00 1.41 H new ATOM 0 HB3 PRO B 0 2.684 -7.067 9.884 1.00 1.41 H new ATOM 0 HG2 PRO B 0 3.339 -4.377 8.958 1.00 2.32 H new ATOM 0 HG3 PRO B 0 2.759 -4.852 10.542 1.00 2.32 H new ATOM 0 HD2 PRO B 0 5.470 -4.082 9.803 1.00 2.41 H new ATOM 0 HD3 PRO B 0 4.872 -4.482 11.401 1.00 2.41 H new ATOM 341 N GLN B 1 4.755 -7.846 7.245 1.00 1.02 N ATOM 342 CA GLN B 1 5.335 -8.128 5.909 1.00 1.77 C ATOM 343 C GLN B 1 5.631 -6.813 5.211 1.00 1.37 C ATOM 344 O GLN B 1 6.767 -6.405 5.079 1.00 1.23 O ATOM 345 CB GLN B 1 4.296 -8.886 5.076 1.00 2.83 C ATOM 346 CG GLN B 1 4.522 -10.390 5.229 1.00 1.27 C ATOM 347 CD GLN B 1 5.676 -10.824 4.327 1.00 2.55 C ATOM 348 OE1 GLN B 1 6.177 -10.060 3.525 1.00 4.08 O ATOM 349 NE2 GLN B 1 6.128 -12.044 4.423 1.00 3.89 N ATOM 0 H GLN B 1 3.751 -8.004 7.328 1.00 1.02 H new ATOM 0 HA GLN B 1 6.247 -8.714 6.016 1.00 1.77 H new ATOM 0 HB2 GLN B 1 3.290 -8.623 5.403 1.00 2.83 H new ATOM 0 HB3 GLN B 1 4.376 -8.600 4.027 1.00 2.83 H new ATOM 0 HG2 GLN B 1 4.747 -10.631 6.268 1.00 1.27 H new ATOM 0 HG3 GLN B 1 3.615 -10.934 4.965 1.00 1.27 H new ATOM 0 HE21 GLN B 1 5.713 -12.691 5.094 1.00 3.89 H new ATOM 0 HE22 GLN B 1 6.897 -12.351 3.827 1.00 3.89 H new ATOM 358 N ALA B 2 4.582 -6.178 4.777 1.00 1.27 N ATOM 359 CA ALA B 2 4.738 -4.884 4.083 1.00 0.99 C ATOM 360 C ALA B 2 3.394 -4.395 3.577 1.00 1.19 C ATOM 361 O ALA B 2 2.955 -4.751 2.500 1.00 1.74 O ATOM 362 CB ALA B 2 5.690 -5.049 2.905 1.00 1.07 C ATOM 0 H ALA B 2 3.621 -6.505 4.876 1.00 1.27 H new ATOM 0 HA ALA B 2 5.142 -4.154 4.785 1.00 0.99 H new ATOM 0 HB1 ALA B 2 5.805 -4.093 2.393 1.00 1.07 H new ATOM 0 HB2 ALA B 2 6.662 -5.386 3.267 1.00 1.07 H new ATOM 0 HB3 ALA B 2 5.286 -5.786 2.211 1.00 1.07 H new ATOM 368 N VAL B 3 2.780 -3.585 4.381 1.00 1.17 N ATOM 369 CA VAL B 3 1.455 -3.026 4.018 1.00 1.46 C ATOM 370 C VAL B 3 1.532 -1.518 3.929 1.00 1.23 C ATOM 371 O VAL B 3 0.724 -0.887 3.279 1.00 1.49 O ATOM 372 CB VAL B 3 0.470 -3.431 5.104 1.00 1.84 C ATOM 373 CG1 VAL B 3 -0.231 -4.717 4.662 1.00 1.69 C ATOM 374 CG2 VAL B 3 1.257 -3.686 6.393 1.00 3.50 C ATOM 0 H VAL B 3 3.142 -3.282 5.285 1.00 1.17 H new ATOM 0 HA VAL B 3 1.135 -3.407 3.048 1.00 1.46 H new ATOM 0 HB VAL B 3 -0.271 -2.650 5.274 1.00 1.84 H new ATOM 0 HG11 VAL B 3 -0.943 -5.025 5.428 1.00 1.69 H new ATOM 0 HG12 VAL B 3 -0.760 -4.540 3.725 1.00 1.69 H new ATOM 0 HG13 VAL B 3 0.509 -5.504 4.517 1.00 1.69 H new ATOM 0 HG21 VAL B 3 0.570 -3.978 7.187 1.00 3.50 H new ATOM 0 HG22 VAL B 3 1.980 -4.485 6.226 1.00 3.50 H new ATOM 0 HG23 VAL B 3 1.782 -2.777 6.684 1.00 3.50 H new ATOM 384 N HIS B 4 2.496 -0.975 4.604 1.00 0.93 N ATOM 385 CA HIS B 4 2.662 0.499 4.579 1.00 1.10 C ATOM 386 C HIS B 4 3.049 0.904 3.174 1.00 1.23 C ATOM 387 O HIS B 4 4.190 1.207 2.883 1.00 3.11 O ATOM 388 CB HIS B 4 3.796 0.890 5.518 1.00 0.97 C ATOM 389 CG HIS B 4 4.736 -0.303 5.652 1.00 0.68 C ATOM 390 ND1 HIS B 4 5.170 -0.780 6.741 1.00 0.77 N ATOM 391 CD2 HIS B 4 5.278 -1.105 4.669 1.00 0.29 C ATOM 392 CE1 HIS B 4 5.926 -1.791 6.517 1.00 0.44 C ATOM 393 NE2 HIS B 4 6.044 -2.051 5.228 1.00 0.20 N ATOM 0 H HIS B 4 3.175 -1.484 5.170 1.00 0.93 H new ATOM 0 HA HIS B 4 1.737 0.987 4.887 1.00 1.10 H new ATOM 0 HB2 HIS B 4 4.332 1.755 5.127 1.00 0.97 H new ATOM 0 HB3 HIS B 4 3.401 1.174 6.493 1.00 0.97 H new ATOM 0 HD1 HIS B 4 4.949 -0.412 7.666 1.00 0.77 H new ATOM 0 HD2 HIS B 4 5.110 -0.988 3.609 1.00 0.29 H new ATOM 0 HE1 HIS B 4 6.411 -2.364 7.294 1.00 0.44 H new ATOM 401 N THR B 5 2.090 0.878 2.322 1.00 1.18 N ATOM 402 CA THR B 5 2.365 1.252 0.928 1.00 0.86 C ATOM 403 C THR B 5 2.228 2.744 0.725 1.00 0.79 C ATOM 404 O THR B 5 1.567 3.428 1.480 1.00 1.32 O ATOM 405 CB THR B 5 1.363 0.535 0.031 1.00 0.75 C ATOM 406 OG1 THR B 5 0.111 0.677 0.678 1.00 0.70 O ATOM 407 CG2 THR B 5 1.627 -0.976 0.019 1.00 0.68 C ATOM 0 H THR B 5 1.126 0.614 2.527 1.00 1.18 H new ATOM 0 HA THR B 5 3.387 0.966 0.681 1.00 0.86 H new ATOM 0 HB THR B 5 1.416 0.939 -0.980 1.00 0.75 H new ATOM 0 HG1 THR B 5 -0.581 0.221 0.155 1.00 0.70 H new ATOM 0 HG21 THR B 5 0.900 -1.467 -0.628 1.00 0.68 H new ATOM 0 HG22 THR B 5 2.633 -1.167 -0.355 1.00 0.68 H new ATOM 0 HG23 THR B 5 1.536 -1.369 1.032 1.00 0.68 H new ATOM 415 N TYR B 6 2.868 3.211 -0.297 1.00 0.46 N ATOM 416 CA TYR B 6 2.818 4.641 -0.605 1.00 0.55 C ATOM 417 C TYR B 6 1.758 4.844 -1.680 1.00 0.49 C ATOM 418 O TYR B 6 1.237 3.879 -2.203 1.00 0.61 O ATOM 419 CB TYR B 6 4.205 4.987 -1.119 1.00 0.49 C ATOM 420 CG TYR B 6 5.016 3.723 -0.901 1.00 0.38 C ATOM 421 CD1 TYR B 6 5.428 3.372 0.368 1.00 0.41 C ATOM 422 CD2 TYR B 6 5.185 2.827 -1.926 1.00 0.38 C ATOM 423 CE1 TYR B 6 5.980 2.140 0.601 1.00 0.48 C ATOM 424 CE2 TYR B 6 5.737 1.595 -1.701 1.00 0.54 C ATOM 425 CZ TYR B 6 6.146 1.236 -0.435 1.00 0.60 C ATOM 426 OH TYR B 6 6.727 0.005 -0.210 1.00 0.80 O ATOM 0 H TYR B 6 3.430 2.649 -0.937 1.00 0.46 H new ATOM 0 HA TYR B 6 2.561 5.271 0.247 1.00 0.55 H new ATOM 0 HB2 TYR B 6 4.180 5.266 -2.172 1.00 0.49 H new ATOM 0 HB3 TYR B 6 4.631 5.831 -0.576 1.00 0.49 H new ATOM 0 HD1 TYR B 6 5.315 4.072 1.182 1.00 0.41 H new ATOM 0 HD2 TYR B 6 4.878 3.098 -2.925 1.00 0.38 H new ATOM 0 HE1 TYR B 6 6.288 1.872 1.601 1.00 0.48 H new ATOM 0 HE2 TYR B 6 5.853 0.901 -2.520 1.00 0.54 H new ATOM 0 HH TYR B 6 6.761 -0.499 -1.050 1.00 0.80 H new ATOM 436 N CYS B 7 1.441 6.059 -1.999 1.00 0.37 N ATOM 437 CA CYS B 7 0.406 6.259 -3.045 1.00 0.33 C ATOM 438 C CYS B 7 0.651 7.548 -3.811 1.00 0.47 C ATOM 439 O CYS B 7 0.415 8.632 -3.312 1.00 0.64 O ATOM 440 CB CYS B 7 -0.964 6.304 -2.355 1.00 0.35 C ATOM 441 SG CYS B 7 -1.211 5.161 -0.968 1.00 0.34 S ATOM 0 H CYS B 7 1.840 6.906 -1.594 1.00 0.37 H new ATOM 0 HA CYS B 7 0.444 5.439 -3.762 1.00 0.33 H new ATOM 0 HB2 CYS B 7 -1.131 7.319 -1.994 1.00 0.35 H new ATOM 0 HB3 CYS B 7 -1.730 6.102 -3.104 1.00 0.35 H new ATOM 446 N GLY B 8 1.133 7.395 -5.014 1.00 0.48 N ATOM 447 CA GLY B 8 1.412 8.591 -5.848 1.00 0.65 C ATOM 448 C GLY B 8 2.723 9.228 -5.394 1.00 0.54 C ATOM 449 O GLY B 8 3.054 9.185 -4.228 1.00 0.49 O ATOM 0 H GLY B 8 1.344 6.498 -5.451 1.00 0.48 H new ATOM 0 HA2 GLY B 8 1.476 8.309 -6.899 1.00 0.65 H new ATOM 0 HA3 GLY B 8 0.596 9.308 -5.760 1.00 0.65 H new ATOM 453 N ARG B 9 3.451 9.777 -6.327 1.00 0.54 N ATOM 454 CA ARG B 9 4.744 10.424 -5.970 1.00 0.45 C ATOM 455 C ARG B 9 5.699 9.458 -5.279 1.00 0.31 C ATOM 456 O ARG B 9 6.654 8.998 -5.874 1.00 0.24 O ATOM 457 CB ARG B 9 4.457 11.573 -5.026 1.00 0.60 C ATOM 458 CG ARG B 9 5.737 12.370 -4.843 1.00 0.63 C ATOM 459 CD ARG B 9 5.511 13.378 -3.733 1.00 1.35 C ATOM 460 NE ARG B 9 4.190 14.045 -3.940 1.00 1.79 N ATOM 461 CZ ARG B 9 4.145 15.328 -4.192 1.00 2.95 C ATOM 462 NH1 ARG B 9 4.994 16.120 -3.597 1.00 3.64 N ATOM 463 NH2 ARG B 9 3.243 15.776 -5.023 1.00 4.08 N ATOM 0 H ARG B 9 3.208 9.805 -7.317 1.00 0.54 H new ATOM 0 HA ARG B 9 5.218 10.765 -6.891 1.00 0.45 H new ATOM 0 HB2 ARG B 9 3.668 12.208 -5.430 1.00 0.60 H new ATOM 0 HB3 ARG B 9 4.103 11.197 -4.066 1.00 0.60 H new ATOM 0 HG2 ARG B 9 6.565 11.707 -4.592 1.00 0.63 H new ATOM 0 HG3 ARG B 9 6.005 12.878 -5.770 1.00 0.63 H new ATOM 0 HD2 ARG B 9 5.533 12.881 -2.763 1.00 1.35 H new ATOM 0 HD3 ARG B 9 6.310 14.119 -3.730 1.00 1.35 H new ATOM 0 HE ARG B 9 3.328 13.503 -3.885 1.00 1.79 H new ATOM 0 HH11 ARG B 9 5.680 15.736 -2.946 1.00 3.64 H new ATOM 0 HH12 ARG B 9 4.972 17.123 -3.782 1.00 3.64 H new ATOM 0 HH21 ARG B 9 2.589 15.129 -5.463 1.00 4.08 H new ATOM 0 HH22 ARG B 9 3.192 16.773 -5.232 1.00 4.08 H new ATOM 477 N HIS B 10 5.455 9.190 -4.020 1.00 0.35 N ATOM 478 CA HIS B 10 6.357 8.256 -3.304 1.00 0.41 C ATOM 479 C HIS B 10 6.579 7.027 -4.150 1.00 0.34 C ATOM 480 O HIS B 10 7.507 6.272 -3.942 1.00 0.45 O ATOM 481 CB HIS B 10 5.721 7.873 -1.975 1.00 0.51 C ATOM 482 CG HIS B 10 5.719 9.139 -1.130 1.00 0.62 C ATOM 483 ND1 HIS B 10 6.734 9.871 -0.922 1.00 0.56 N ATOM 484 CD2 HIS B 10 4.673 9.808 -0.550 1.00 0.88 C ATOM 485 CE1 HIS B 10 6.404 10.924 -0.279 1.00 0.70 C ATOM 486 NE2 HIS B 10 5.110 10.955 -0.003 1.00 0.94 N ATOM 0 H HIS B 10 4.684 9.572 -3.472 1.00 0.35 H new ATOM 0 HA HIS B 10 7.319 8.734 -3.117 1.00 0.41 H new ATOM 0 HB2 HIS B 10 4.707 7.500 -2.121 1.00 0.51 H new ATOM 0 HB3 HIS B 10 6.286 7.079 -1.487 1.00 0.51 H new ATOM 0 HD2 HIS B 10 3.649 9.464 -0.535 1.00 0.88 H new ATOM 0 HE1 HIS B 10 7.100 11.699 0.006 1.00 0.70 H new ATOM 0 HE2 HIS B 10 4.579 11.668 0.498 1.00 0.94 H new ATOM 494 N LEU B 11 5.700 6.853 -5.089 1.00 0.22 N ATOM 495 CA LEU B 11 5.812 5.698 -5.981 1.00 0.30 C ATOM 496 C LEU B 11 6.638 6.094 -7.179 1.00 0.26 C ATOM 497 O LEU B 11 7.398 5.305 -7.692 1.00 0.47 O ATOM 498 CB LEU B 11 4.414 5.299 -6.444 1.00 0.37 C ATOM 499 CG LEU B 11 3.927 4.152 -5.559 1.00 0.45 C ATOM 500 CD1 LEU B 11 2.458 3.878 -5.840 1.00 2.18 C ATOM 501 CD2 LEU B 11 4.738 2.875 -5.845 1.00 2.74 C ATOM 0 H LEU B 11 4.908 7.470 -5.270 1.00 0.22 H new ATOM 0 HA LEU B 11 6.283 4.862 -5.464 1.00 0.30 H new ATOM 0 HB2 LEU B 11 3.734 6.148 -6.374 1.00 0.37 H new ATOM 0 HB3 LEU B 11 4.433 4.991 -7.489 1.00 0.37 H new ATOM 0 HG LEU B 11 4.060 4.437 -4.515 1.00 0.45 H new ATOM 0 HD11 LEU B 11 2.113 3.060 -5.208 1.00 2.18 H new ATOM 0 HD12 LEU B 11 1.874 4.773 -5.626 1.00 2.18 H new ATOM 0 HD13 LEU B 11 2.333 3.605 -6.888 1.00 2.18 H new ATOM 0 HD21 LEU B 11 4.380 2.066 -5.208 1.00 2.74 H new ATOM 0 HD22 LEU B 11 4.616 2.593 -6.891 1.00 2.74 H new ATOM 0 HD23 LEU B 11 5.792 3.060 -5.639 1.00 2.74 H new ATOM 513 N ALA B 12 6.495 7.325 -7.602 1.00 0.17 N ATOM 514 CA ALA B 12 7.296 7.734 -8.771 1.00 0.29 C ATOM 515 C ALA B 12 8.747 7.769 -8.329 1.00 0.25 C ATOM 516 O ALA B 12 9.655 7.826 -9.132 1.00 0.38 O ATOM 517 CB ALA B 12 6.856 9.133 -9.221 1.00 0.38 C ATOM 0 H ALA B 12 5.881 8.033 -7.200 1.00 0.17 H new ATOM 0 HA ALA B 12 7.163 7.042 -9.603 1.00 0.29 H new ATOM 0 HB1 ALA B 12 7.446 9.439 -10.085 1.00 0.38 H new ATOM 0 HB2 ALA B 12 5.800 9.113 -9.491 1.00 0.38 H new ATOM 0 HB3 ALA B 12 7.009 9.842 -8.407 1.00 0.38 H new ATOM 523 N ARG B 13 8.916 7.727 -7.030 1.00 0.13 N ATOM 524 CA ARG B 13 10.279 7.747 -6.449 1.00 0.12 C ATOM 525 C ARG B 13 10.747 6.305 -6.262 1.00 0.13 C ATOM 526 O ARG B 13 11.867 5.961 -6.583 1.00 0.27 O ATOM 527 CB ARG B 13 10.208 8.447 -5.080 1.00 0.17 C ATOM 528 CG ARG B 13 11.541 8.296 -4.336 1.00 0.19 C ATOM 529 CD ARG B 13 12.691 8.742 -5.243 1.00 0.12 C ATOM 530 NE ARG B 13 12.271 9.951 -6.004 1.00 2.47 N ATOM 531 CZ ARG B 13 12.782 11.110 -5.694 1.00 2.30 C ATOM 532 NH1 ARG B 13 12.646 11.555 -4.475 1.00 1.59 N ATOM 533 NH2 ARG B 13 13.416 11.787 -6.612 1.00 3.23 N ATOM 0 H ARG B 13 8.158 7.679 -6.349 1.00 0.13 H new ATOM 0 HA ARG B 13 10.973 8.276 -7.101 1.00 0.12 H new ATOM 0 HB2 ARG B 13 9.977 9.504 -5.216 1.00 0.17 H new ATOM 0 HB3 ARG B 13 9.401 8.018 -4.486 1.00 0.17 H new ATOM 0 HG2 ARG B 13 11.530 8.895 -3.425 1.00 0.19 H new ATOM 0 HG3 ARG B 13 11.685 7.259 -4.034 1.00 0.19 H new ATOM 0 HD2 ARG B 13 13.577 8.962 -4.647 1.00 0.12 H new ATOM 0 HD3 ARG B 13 12.961 7.940 -5.930 1.00 0.12 H new ATOM 0 HE ARG B 13 11.591 9.873 -6.760 1.00 2.47 H new ATOM 0 HH11 ARG B 13 12.146 10.998 -3.782 1.00 1.59 H new ATOM 0 HH12 ARG B 13 13.040 12.460 -4.215 1.00 1.59 H new ATOM 0 HH21 ARG B 13 13.506 11.408 -7.555 1.00 3.23 H new ATOM 0 HH22 ARG B 13 13.822 12.695 -6.387 1.00 3.23 H new ATOM 547 N THR B 14 9.867 5.485 -5.740 1.00 0.53 N ATOM 548 CA THR B 14 10.238 4.062 -5.527 1.00 0.66 C ATOM 549 C THR B 14 10.534 3.421 -6.875 1.00 0.63 C ATOM 550 O THR B 14 11.504 2.707 -7.030 1.00 0.53 O ATOM 551 CB THR B 14 9.058 3.339 -4.871 1.00 1.13 C ATOM 552 OG1 THR B 14 8.823 4.038 -3.663 1.00 1.35 O ATOM 553 CG2 THR B 14 9.467 1.929 -4.425 1.00 1.20 C ATOM 0 H THR B 14 8.921 5.740 -5.457 1.00 0.53 H new ATOM 0 HA THR B 14 11.118 3.993 -4.887 1.00 0.66 H new ATOM 0 HB THR B 14 8.217 3.294 -5.562 1.00 1.13 H new ATOM 0 HG1 THR B 14 8.136 4.722 -3.809 1.00 1.35 H new ATOM 0 HG21 THR B 14 8.615 1.432 -3.961 1.00 1.20 H new ATOM 0 HG22 THR B 14 9.795 1.354 -5.291 1.00 1.20 H new ATOM 0 HG23 THR B 14 10.283 1.997 -3.705 1.00 1.20 H new ATOM 561 N LEU B 15 9.683 3.697 -7.828 1.00 0.88 N ATOM 562 CA LEU B 15 9.881 3.128 -9.185 1.00 1.08 C ATOM 563 C LEU B 15 11.212 3.633 -9.724 1.00 0.96 C ATOM 564 O LEU B 15 11.775 3.096 -10.657 1.00 1.24 O ATOM 565 CB LEU B 15 8.751 3.661 -10.081 1.00 1.33 C ATOM 566 CG LEU B 15 8.272 2.600 -11.071 1.00 0.61 C ATOM 567 CD1 LEU B 15 9.449 2.142 -11.947 1.00 2.04 C ATOM 568 CD2 LEU B 15 7.671 1.400 -10.310 1.00 1.23 C ATOM 0 H LEU B 15 8.861 4.292 -7.721 1.00 0.88 H new ATOM 0 HA LEU B 15 9.875 2.038 -9.161 1.00 1.08 H new ATOM 0 HB2 LEU B 15 7.915 3.984 -9.460 1.00 1.33 H new ATOM 0 HB3 LEU B 15 9.101 4.537 -10.627 1.00 1.33 H new ATOM 0 HG LEU B 15 7.500 3.027 -11.711 1.00 0.61 H new ATOM 0 HD11 LEU B 15 9.105 1.385 -12.652 1.00 2.04 H new ATOM 0 HD12 LEU B 15 9.848 2.995 -12.496 1.00 2.04 H new ATOM 0 HD13 LEU B 15 10.230 1.720 -11.315 1.00 2.04 H new ATOM 0 HD21 LEU B 15 7.332 0.649 -11.024 1.00 1.23 H new ATOM 0 HD22 LEU B 15 8.429 0.966 -9.659 1.00 1.23 H new ATOM 0 HD23 LEU B 15 6.826 1.736 -9.709 1.00 1.23 H new ATOM 580 N ALA B 16 11.671 4.677 -9.094 1.00 0.73 N ATOM 581 CA ALA B 16 12.959 5.301 -9.491 1.00 0.69 C ATOM 582 C ALA B 16 14.021 4.879 -8.522 1.00 0.76 C ATOM 583 O ALA B 16 15.159 5.252 -8.656 1.00 0.78 O ATOM 584 CB ALA B 16 12.833 6.819 -9.416 1.00 0.51 C ATOM 0 H ALA B 16 11.200 5.129 -8.310 1.00 0.73 H new ATOM 0 HA ALA B 16 13.213 4.992 -10.505 1.00 0.69 H new ATOM 0 HB1 ALA B 16 13.778 7.277 -9.707 1.00 0.51 H new ATOM 0 HB2 ALA B 16 12.045 7.152 -10.091 1.00 0.51 H new ATOM 0 HB3 ALA B 16 12.586 7.114 -8.396 1.00 0.51 H new ATOM 590 N ASP B 17 13.592 4.170 -7.525 1.00 0.80 N ATOM 591 CA ASP B 17 14.541 3.690 -6.505 1.00 0.89 C ATOM 592 C ASP B 17 14.946 2.270 -6.865 1.00 0.73 C ATOM 593 O ASP B 17 15.860 1.704 -6.299 1.00 1.04 O ATOM 594 CB ASP B 17 13.860 3.705 -5.133 1.00 1.03 C ATOM 595 CG ASP B 17 14.928 3.554 -4.050 1.00 1.51 C ATOM 596 OD1 ASP B 17 15.332 2.421 -3.845 1.00 1.84 O ATOM 597 OD2 ASP B 17 15.279 4.578 -3.491 1.00 2.12 O ATOM 0 H ASP B 17 12.619 3.903 -7.375 1.00 0.80 H new ATOM 0 HA ASP B 17 15.422 4.331 -6.469 1.00 0.89 H new ATOM 0 HB2 ASP B 17 13.311 4.637 -4.994 1.00 1.03 H new ATOM 0 HB3 ASP B 17 13.135 2.894 -5.063 1.00 1.03 H new ATOM 602 N LEU B 18 14.221 1.718 -7.805 1.00 0.29 N ATOM 603 CA LEU B 18 14.514 0.337 -8.257 1.00 0.14 C ATOM 604 C LEU B 18 15.417 0.412 -9.467 1.00 0.34 C ATOM 605 O LEU B 18 16.444 -0.236 -9.523 1.00 0.52 O ATOM 606 CB LEU B 18 13.200 -0.319 -8.628 1.00 0.16 C ATOM 607 CG LEU B 18 12.445 -0.594 -7.334 1.00 0.31 C ATOM 608 CD1 LEU B 18 10.947 -0.440 -7.575 1.00 0.43 C ATOM 609 CD2 LEU B 18 12.764 -2.013 -6.873 1.00 0.39 C ATOM 0 H LEU B 18 13.438 2.171 -8.276 1.00 0.29 H new ATOM 0 HA LEU B 18 15.007 -0.241 -7.476 1.00 0.14 H new ATOM 0 HB2 LEU B 18 12.618 0.331 -9.281 1.00 0.16 H new ATOM 0 HB3 LEU B 18 13.375 -1.246 -9.174 1.00 0.16 H new ATOM 0 HG LEU B 18 12.748 0.115 -6.563 1.00 0.31 H new ATOM 0 HD11 LEU B 18 10.407 -0.637 -6.649 1.00 0.43 H new ATOM 0 HD12 LEU B 18 10.735 0.575 -7.910 1.00 0.43 H new ATOM 0 HD13 LEU B 18 10.627 -1.148 -8.339 1.00 0.43 H new ATOM 0 HD21 LEU B 18 12.230 -2.223 -5.947 1.00 0.39 H new ATOM 0 HD22 LEU B 18 12.454 -2.723 -7.640 1.00 0.39 H new ATOM 0 HD23 LEU B 18 13.836 -2.108 -6.703 1.00 0.39 H new ATOM 621 N CYS B 19 15.017 1.203 -10.433 1.00 0.38 N ATOM 622 CA CYS B 19 15.863 1.327 -11.639 1.00 0.65 C ATOM 623 C CYS B 19 17.214 1.780 -11.126 1.00 0.83 C ATOM 624 O CYS B 19 18.230 1.700 -11.785 1.00 1.09 O ATOM 625 CB CYS B 19 15.258 2.402 -12.551 1.00 0.71 C ATOM 626 SG CYS B 19 14.127 1.841 -13.850 1.00 0.70 S ATOM 0 H CYS B 19 14.158 1.754 -10.432 1.00 0.38 H new ATOM 0 HA CYS B 19 15.939 0.399 -12.206 1.00 0.65 H new ATOM 0 HB2 CYS B 19 14.725 3.117 -11.924 1.00 0.71 H new ATOM 0 HB3 CYS B 19 16.077 2.943 -13.026 1.00 0.71 H new ATOM 631 N TRP B 20 17.145 2.250 -9.914 1.00 0.76 N ATOM 632 CA TRP B 20 18.322 2.745 -9.193 1.00 1.08 C ATOM 633 C TRP B 20 19.084 1.560 -8.628 1.00 1.04 C ATOM 634 O TRP B 20 20.272 1.439 -8.818 1.00 1.08 O ATOM 635 CB TRP B 20 17.782 3.566 -8.025 1.00 1.19 C ATOM 636 CG TRP B 20 18.738 4.703 -7.652 1.00 1.79 C ATOM 637 CD1 TRP B 20 18.819 5.869 -8.313 1.00 2.01 C ATOM 638 CD2 TRP B 20 19.551 4.716 -6.588 1.00 2.32 C ATOM 639 NE1 TRP B 20 19.703 6.570 -7.604 1.00 2.61 N ATOM 640 CE2 TRP B 20 20.207 5.933 -6.518 1.00 2.84 C ATOM 641 CE3 TRP B 20 19.798 3.755 -5.616 1.00 2.50 C ATOM 642 CZ2 TRP B 20 21.097 6.187 -5.494 1.00 3.45 C ATOM 643 CZ3 TRP B 20 20.687 4.015 -4.594 1.00 3.14 C ATOM 644 CH2 TRP B 20 21.334 5.229 -4.533 1.00 3.59 C ATOM 0 H TRP B 20 16.277 2.308 -9.381 1.00 0.76 H new ATOM 0 HA TRP B 20 18.978 3.327 -9.840 1.00 1.08 H new ATOM 0 HB2 TRP B 20 16.808 3.979 -8.288 1.00 1.19 H new ATOM 0 HB3 TRP B 20 17.631 2.918 -7.162 1.00 1.19 H new ATOM 0 HD1 TRP B 20 18.292 6.168 -9.207 1.00 2.01 H new ATOM 0 HE1 TRP B 20 19.981 7.518 -7.860 1.00 2.61 H new ATOM 0 HE3 TRP B 20 19.293 2.802 -5.661 1.00 2.50 H new ATOM 0 HZ2 TRP B 20 21.608 7.137 -5.446 1.00 3.45 H new ATOM 0 HZ3 TRP B 20 20.876 3.265 -3.840 1.00 3.14 H new ATOM 0 HH2 TRP B 20 22.028 5.430 -3.731 1.00 3.59 H new ATOM 655 N GLU B 21 18.367 0.686 -7.963 1.00 0.95 N ATOM 656 CA GLU B 21 19.032 -0.505 -7.374 1.00 0.93 C ATOM 657 C GLU B 21 19.274 -1.568 -8.437 1.00 0.89 C ATOM 658 O GLU B 21 19.693 -2.668 -8.134 1.00 0.98 O ATOM 659 CB GLU B 21 18.106 -1.085 -6.297 1.00 0.75 C ATOM 660 CG GLU B 21 18.702 -0.811 -4.916 1.00 1.24 C ATOM 661 CD GLU B 21 17.705 -1.251 -3.843 1.00 1.99 C ATOM 662 OE1 GLU B 21 17.142 -2.317 -4.033 1.00 3.87 O ATOM 663 OE2 GLU B 21 17.561 -0.496 -2.896 1.00 1.48 O ATOM 0 H GLU B 21 17.361 0.749 -7.807 1.00 0.95 H new ATOM 0 HA GLU B 21 19.992 -0.209 -6.951 1.00 0.93 H new ATOM 0 HB2 GLU B 21 17.115 -0.637 -6.373 1.00 0.75 H new ATOM 0 HB3 GLU B 21 17.983 -2.158 -6.446 1.00 0.75 H new ATOM 0 HG2 GLU B 21 19.642 -1.350 -4.799 1.00 1.24 H new ATOM 0 HG3 GLU B 21 18.927 0.250 -4.808 1.00 1.24 H new ATOM 670 N ALA B 22 18.994 -1.221 -9.662 1.00 1.08 N ATOM 671 CA ALA B 22 19.199 -2.195 -10.763 1.00 1.31 C ATOM 672 C ALA B 22 20.564 -2.015 -11.425 1.00 1.59 C ATOM 673 O ALA B 22 21.148 -2.969 -11.904 1.00 1.94 O ATOM 674 CB ALA B 22 18.108 -1.955 -11.812 1.00 1.44 C ATOM 0 H ALA B 22 18.634 -0.310 -9.945 1.00 1.08 H new ATOM 0 HA ALA B 22 19.152 -3.205 -10.355 1.00 1.31 H new ATOM 0 HB1 ALA B 22 18.234 -2.658 -12.635 1.00 1.44 H new ATOM 0 HB2 ALA B 22 17.128 -2.100 -11.357 1.00 1.44 H new ATOM 0 HB3 ALA B 22 18.185 -0.936 -12.191 1.00 1.44 H new ATOM 680 N GLY B 23 21.046 -0.795 -11.438 1.00 1.48 N ATOM 681 CA GLY B 23 22.377 -0.529 -12.070 1.00 1.71 C ATOM 682 C GLY B 23 23.456 -0.158 -11.043 1.00 3.06 C ATOM 683 O GLY B 23 24.571 -0.631 -11.129 1.00 4.95 O ATOM 0 H GLY B 23 20.580 0.021 -11.042 1.00 1.48 H new ATOM 0 HA2 GLY B 23 22.696 -1.413 -12.623 1.00 1.71 H new ATOM 0 HA3 GLY B 23 22.276 0.280 -12.793 1.00 1.71 H new ATOM 687 N VAL B 24 23.121 0.676 -10.097 1.00 2.57 N ATOM 688 CA VAL B 24 24.139 1.063 -9.089 1.00 4.27 C ATOM 689 C VAL B 24 24.447 -0.067 -8.116 1.00 6.74 C ATOM 690 O VAL B 24 25.504 -0.116 -7.519 1.00 8.54 O ATOM 691 CB VAL B 24 23.611 2.276 -8.316 1.00 3.42 C ATOM 692 CG1 VAL B 24 22.950 3.248 -9.296 1.00 2.80 C ATOM 693 CG2 VAL B 24 22.590 1.834 -7.264 1.00 3.04 C ATOM 0 H VAL B 24 22.200 1.099 -9.981 1.00 2.57 H new ATOM 0 HA VAL B 24 25.067 1.300 -9.609 1.00 4.27 H new ATOM 0 HB VAL B 24 24.443 2.767 -7.811 1.00 3.42 H new ATOM 0 HG11 VAL B 24 22.572 4.113 -8.751 1.00 2.80 H new ATOM 0 HG12 VAL B 24 23.683 3.575 -10.034 1.00 2.80 H new ATOM 0 HG13 VAL B 24 22.124 2.749 -9.802 1.00 2.80 H new ATOM 0 HG21 VAL B 24 22.224 2.707 -6.723 1.00 3.04 H new ATOM 0 HG22 VAL B 24 21.755 1.335 -7.755 1.00 3.04 H new ATOM 0 HG23 VAL B 24 23.064 1.146 -6.564 1.00 3.04 H new ATOM 703 N ASP B 25 23.517 -0.945 -7.987 1.00 7.10 N ATOM 704 CA ASP B 25 23.712 -2.094 -7.062 1.00 9.72 C ATOM 705 C ASP B 25 24.346 -3.278 -7.790 1.00 10.81 C ATOM 706 O ASP B 25 25.134 -3.006 -8.679 1.00 11.14 O ATOM 707 CB ASP B 25 22.341 -2.524 -6.527 1.00 10.51 C ATOM 708 CG ASP B 25 22.531 -3.361 -5.259 1.00 11.04 C ATOM 709 OD1 ASP B 25 23.682 -3.607 -4.939 1.00 11.48 O ATOM 710 OD2 ASP B 25 21.512 -3.705 -4.684 1.00 11.08 O ATOM 711 OXT ASP B 25 24.001 -4.388 -7.419 1.00 11.46 O ATOM 0 H ASP B 25 22.623 -0.927 -8.479 1.00 7.10 H new ATOM 0 HA ASP B 25 24.373 -1.787 -6.251 1.00 9.72 H new ATOM 0 HB2 ASP B 25 21.732 -1.647 -6.309 1.00 10.51 H new ATOM 0 HB3 ASP B 25 21.809 -3.103 -7.282 1.00 10.51 H new TER 716 ASP B 25