USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 16 ASN : amide:sc= 1.11 K(o=1.1,f=-0.083) USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= 1.31 (180deg=1.13) USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= 1.26 (180deg=1.16) USER MOD Single : A 31 SER OG : rot 62:sc= -0.0561 USER MOD Single : A 33 THR OG1 : rot -36:sc= 0.514 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -171:sc= -2.82 (180deg=-3.48!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -172:sc= 0.799 (180deg=0.515) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -139:sc= -1.45 (180deg=-3.85!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0.369 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot -146:sc= 0.0854 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN : amide:sc= -5.52! C(o=-5.5!,f=-12!) USER MOD Single : A 101 SXO O33 : rot 115:sc= 0.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.446 7.472 -5.179 1.00 2.17 N ATOM 2 CA ALA A 1 11.611 7.719 -3.762 1.00 1.67 C ATOM 3 C ALA A 1 10.671 8.844 -3.342 1.00 1.37 C ATOM 4 O ALA A 1 10.862 9.999 -3.714 1.00 1.65 O ATOM 5 CB ALA A 1 13.043 8.090 -3.449 1.00 2.09 C ATOM 0 H1 ALA A 1 12.084 6.706 -5.474 1.00 2.17 H new ATOM 0 H2 ALA A 1 10.462 7.197 -5.371 1.00 2.17 H new ATOM 0 H3 ALA A 1 11.674 8.336 -5.711 1.00 2.17 H new ATOM 0 HA ALA A 1 11.369 6.812 -3.208 1.00 1.67 H new ATOM 0 HB1 ALA A 1 13.146 8.272 -2.379 1.00 2.09 H new ATOM 0 HB2 ALA A 1 13.703 7.274 -3.744 1.00 2.09 H new ATOM 0 HB3 ALA A 1 13.313 8.992 -3.998 1.00 2.09 H new ATOM 13 N ALA A 2 9.648 8.502 -2.622 1.00 1.12 N ATOM 14 CA ALA A 2 8.660 9.446 -2.154 1.00 0.91 C ATOM 15 C ALA A 2 8.455 9.223 -0.676 1.00 0.87 C ATOM 16 O ALA A 2 8.914 8.203 -0.140 1.00 1.07 O ATOM 17 CB ALA A 2 7.354 9.268 -2.918 1.00 0.92 C ATOM 0 H ALA A 2 9.466 7.541 -2.333 1.00 1.12 H new ATOM 0 HA ALA A 2 9.003 10.466 -2.325 1.00 0.91 H new ATOM 0 HB1 ALA A 2 6.619 9.986 -2.554 1.00 0.92 H new ATOM 0 HB2 ALA A 2 7.529 9.434 -3.981 1.00 0.92 H new ATOM 0 HB3 ALA A 2 6.979 8.256 -2.766 1.00 0.92 H new ATOM 23 N THR A 3 7.785 10.123 -0.017 1.00 0.76 N ATOM 24 CA THR A 3 7.626 10.012 1.397 1.00 0.76 C ATOM 25 C THR A 3 6.188 9.554 1.748 1.00 0.56 C ATOM 26 O THR A 3 5.344 9.516 0.871 1.00 0.48 O ATOM 27 CB THR A 3 8.041 11.342 2.074 1.00 0.97 C ATOM 28 OG1 THR A 3 9.242 11.829 1.434 1.00 1.45 O ATOM 29 CG2 THR A 3 8.337 11.153 3.544 1.00 1.57 C ATOM 0 H THR A 3 7.342 10.939 -0.438 1.00 0.76 H new ATOM 0 HA THR A 3 8.287 9.240 1.791 1.00 0.76 H new ATOM 0 HB THR A 3 7.215 12.046 1.973 1.00 0.97 H new ATOM 0 HG1 THR A 3 9.516 12.672 1.851 1.00 1.45 H new ATOM 0 HG21 THR A 3 8.624 12.108 3.983 1.00 1.57 H new ATOM 0 HG22 THR A 3 7.448 10.775 4.048 1.00 1.57 H new ATOM 0 HG23 THR A 3 9.152 10.439 3.662 1.00 1.57 H new ATOM 37 N GLN A 4 5.945 9.233 3.030 1.00 0.58 N ATOM 38 CA GLN A 4 4.692 8.642 3.550 1.00 0.52 C ATOM 39 C GLN A 4 3.395 9.198 2.953 1.00 0.49 C ATOM 40 O GLN A 4 2.524 8.422 2.564 1.00 0.51 O ATOM 41 CB GLN A 4 4.653 8.705 5.084 1.00 0.65 C ATOM 42 CG GLN A 4 4.876 10.094 5.668 1.00 1.14 C ATOM 43 CD GLN A 4 4.715 10.117 7.167 1.00 1.21 C ATOM 44 OE1 GLN A 4 5.667 9.901 7.913 1.00 1.64 O ATOM 45 NE2 GLN A 4 3.546 10.436 7.620 1.00 1.76 N ATOM 0 H GLN A 4 6.639 9.382 3.763 1.00 0.58 H new ATOM 0 HA GLN A 4 4.724 7.605 3.217 1.00 0.52 H new ATOM 0 HB2 GLN A 4 3.687 8.333 5.425 1.00 0.65 H new ATOM 0 HB3 GLN A 4 5.413 8.032 5.482 1.00 0.65 H new ATOM 0 HG2 GLN A 4 5.876 10.439 5.407 1.00 1.14 H new ATOM 0 HG3 GLN A 4 4.170 10.792 5.218 1.00 1.14 H new ATOM 0 HE21 GLN A 4 2.778 10.609 6.972 1.00 1.76 H new ATOM 0 HE22 GLN A 4 3.393 10.515 8.625 1.00 1.76 H new ATOM 54 N GLU A 5 3.283 10.506 2.848 1.00 0.53 N ATOM 55 CA GLU A 5 2.076 11.129 2.331 1.00 0.58 C ATOM 56 C GLU A 5 1.899 10.755 0.856 1.00 0.53 C ATOM 57 O GLU A 5 0.858 10.216 0.449 1.00 0.60 O ATOM 58 CB GLU A 5 2.182 12.640 2.491 1.00 0.72 C ATOM 59 CG GLU A 5 0.921 13.396 2.183 1.00 1.48 C ATOM 60 CD GLU A 5 -0.188 13.067 3.142 1.00 2.18 C ATOM 61 OE1 GLU A 5 -0.124 13.468 4.327 1.00 2.49 O ATOM 62 OE2 GLU A 5 -1.139 12.361 2.733 1.00 3.05 O ATOM 0 H GLU A 5 4.016 11.164 3.115 1.00 0.53 H new ATOM 0 HA GLU A 5 1.207 10.776 2.887 1.00 0.58 H new ATOM 0 HB2 GLU A 5 2.482 12.863 3.515 1.00 0.72 H new ATOM 0 HB3 GLU A 5 2.976 13.005 1.840 1.00 0.72 H new ATOM 0 HG2 GLU A 5 1.124 14.466 2.218 1.00 1.48 H new ATOM 0 HG3 GLU A 5 0.600 13.166 1.167 1.00 1.48 H new ATOM 69 N GLU A 6 2.944 11.000 0.084 1.00 0.50 N ATOM 70 CA GLU A 6 2.977 10.686 -1.334 1.00 0.50 C ATOM 71 C GLU A 6 2.830 9.182 -1.543 1.00 0.42 C ATOM 72 O GLU A 6 2.243 8.741 -2.526 1.00 0.43 O ATOM 73 CB GLU A 6 4.287 11.149 -1.993 1.00 0.59 C ATOM 74 CG GLU A 6 4.690 12.594 -1.734 1.00 1.06 C ATOM 75 CD GLU A 6 5.410 12.754 -0.422 1.00 1.75 C ATOM 76 OE1 GLU A 6 6.643 12.661 -0.384 1.00 2.53 O ATOM 77 OE2 GLU A 6 4.740 13.019 0.582 1.00 2.16 O ATOM 0 H GLU A 6 3.804 11.428 0.429 1.00 0.50 H new ATOM 0 HA GLU A 6 2.147 11.217 -1.799 1.00 0.50 H new ATOM 0 HB2 GLU A 6 5.093 10.501 -1.649 1.00 0.59 H new ATOM 0 HB3 GLU A 6 4.200 11.004 -3.070 1.00 0.59 H new ATOM 0 HG2 GLU A 6 5.331 12.942 -2.544 1.00 1.06 H new ATOM 0 HG3 GLU A 6 3.801 13.224 -1.738 1.00 1.06 H new ATOM 84 N ILE A 7 3.378 8.404 -0.615 1.00 0.36 N ATOM 85 CA ILE A 7 3.275 6.960 -0.657 1.00 0.33 C ATOM 86 C ILE A 7 1.807 6.542 -0.583 1.00 0.30 C ATOM 87 O ILE A 7 1.315 5.852 -1.454 1.00 0.30 O ATOM 88 CB ILE A 7 4.074 6.263 0.490 1.00 0.36 C ATOM 89 CG1 ILE A 7 5.579 6.530 0.356 1.00 0.40 C ATOM 90 CG2 ILE A 7 3.810 4.758 0.498 1.00 0.40 C ATOM 91 CD1 ILE A 7 6.165 6.143 -0.982 1.00 0.45 C ATOM 0 H ILE A 7 3.903 8.761 0.183 1.00 0.36 H new ATOM 0 HA ILE A 7 3.715 6.638 -1.601 1.00 0.33 H new ATOM 0 HB ILE A 7 3.731 6.685 1.435 1.00 0.36 H new ATOM 0 HG12 ILE A 7 5.764 7.590 0.527 1.00 0.40 H new ATOM 0 HG13 ILE A 7 6.104 5.984 1.140 1.00 0.40 H new ATOM 0 HG21 ILE A 7 4.377 4.293 1.305 1.00 0.40 H new ATOM 0 HG22 ILE A 7 2.746 4.576 0.650 1.00 0.40 H new ATOM 0 HG23 ILE A 7 4.119 4.329 -0.456 1.00 0.40 H new ATOM 0 HD11 ILE A 7 7.232 6.366 -0.990 1.00 0.45 H new ATOM 0 HD12 ILE A 7 6.016 5.076 -1.150 1.00 0.45 H new ATOM 0 HD13 ILE A 7 5.671 6.708 -1.773 1.00 0.45 H new ATOM 103 N VAL A 8 1.118 6.980 0.459 1.00 0.31 N ATOM 104 CA VAL A 8 -0.296 6.645 0.648 1.00 0.35 C ATOM 105 C VAL A 8 -1.146 7.131 -0.541 1.00 0.34 C ATOM 106 O VAL A 8 -2.054 6.422 -1.006 1.00 0.36 O ATOM 107 CB VAL A 8 -0.838 7.200 1.991 1.00 0.45 C ATOM 108 CG1 VAL A 8 -2.308 6.903 2.154 1.00 0.57 C ATOM 109 CG2 VAL A 8 -0.083 6.581 3.141 1.00 0.49 C ATOM 0 H VAL A 8 1.511 7.570 1.192 1.00 0.31 H new ATOM 0 HA VAL A 8 -0.373 5.559 0.690 1.00 0.35 H new ATOM 0 HB VAL A 8 -0.699 8.281 1.986 1.00 0.45 H new ATOM 0 HG11 VAL A 8 -2.657 7.305 3.105 1.00 0.57 H new ATOM 0 HG12 VAL A 8 -2.865 7.364 1.339 1.00 0.57 H new ATOM 0 HG13 VAL A 8 -2.465 5.825 2.136 1.00 0.57 H new ATOM 0 HG21 VAL A 8 -0.467 6.974 4.082 1.00 0.49 H new ATOM 0 HG22 VAL A 8 -0.212 5.499 3.120 1.00 0.49 H new ATOM 0 HG23 VAL A 8 0.976 6.822 3.053 1.00 0.49 H new ATOM 119 N ALA A 9 -0.816 8.301 -1.057 1.00 0.37 N ATOM 120 CA ALA A 9 -1.493 8.829 -2.230 1.00 0.41 C ATOM 121 C ALA A 9 -1.232 7.923 -3.443 1.00 0.37 C ATOM 122 O ALA A 9 -2.129 7.654 -4.244 1.00 0.43 O ATOM 123 CB ALA A 9 -1.034 10.245 -2.511 1.00 0.48 C ATOM 0 H ALA A 9 -0.084 8.904 -0.683 1.00 0.37 H new ATOM 0 HA ALA A 9 -2.566 8.850 -2.038 1.00 0.41 H new ATOM 0 HB1 ALA A 9 -1.550 10.627 -3.392 1.00 0.48 H new ATOM 0 HB2 ALA A 9 -1.263 10.878 -1.654 1.00 0.48 H new ATOM 0 HB3 ALA A 9 0.041 10.250 -2.689 1.00 0.48 H new ATOM 129 N GLY A 10 -0.020 7.407 -3.529 1.00 0.33 N ATOM 130 CA GLY A 10 0.356 6.518 -4.604 1.00 0.34 C ATOM 131 C GLY A 10 -0.301 5.168 -4.453 1.00 0.31 C ATOM 132 O GLY A 10 -0.498 4.459 -5.410 1.00 0.37 O ATOM 0 H GLY A 10 0.725 7.593 -2.858 1.00 0.33 H new ATOM 0 HA2 GLY A 10 0.072 6.959 -5.560 1.00 0.34 H new ATOM 0 HA3 GLY A 10 1.439 6.398 -4.618 1.00 0.34 H new ATOM 136 N LEU A 11 -0.614 4.805 -3.235 1.00 0.26 N ATOM 137 CA LEU A 11 -1.327 3.577 -2.975 1.00 0.25 C ATOM 138 C LEU A 11 -2.724 3.682 -3.555 1.00 0.23 C ATOM 139 O LEU A 11 -3.193 2.788 -4.263 1.00 0.24 O ATOM 140 CB LEU A 11 -1.411 3.303 -1.464 1.00 0.28 C ATOM 141 CG LEU A 11 -0.093 3.025 -0.741 1.00 0.30 C ATOM 142 CD1 LEU A 11 -0.323 2.923 0.758 1.00 0.33 C ATOM 143 CD2 LEU A 11 0.525 1.740 -1.258 1.00 0.32 C ATOM 0 H LEU A 11 -0.385 5.346 -2.401 1.00 0.26 H new ATOM 0 HA LEU A 11 -0.790 2.751 -3.442 1.00 0.25 H new ATOM 0 HB2 LEU A 11 -1.885 4.162 -0.989 1.00 0.28 H new ATOM 0 HB3 LEU A 11 -2.070 2.449 -1.309 1.00 0.28 H new ATOM 0 HG LEU A 11 0.591 3.851 -0.936 1.00 0.30 H new ATOM 0 HD11 LEU A 11 0.625 2.725 1.259 1.00 0.33 H new ATOM 0 HD12 LEU A 11 -0.739 3.860 1.127 1.00 0.33 H new ATOM 0 HD13 LEU A 11 -1.019 2.110 0.965 1.00 0.33 H new ATOM 0 HD21 LEU A 11 1.463 1.552 -0.736 1.00 0.32 H new ATOM 0 HD22 LEU A 11 -0.160 0.911 -1.083 1.00 0.32 H new ATOM 0 HD23 LEU A 11 0.717 1.833 -2.327 1.00 0.32 H new ATOM 155 N ALA A 12 -3.349 4.821 -3.318 1.00 0.23 N ATOM 156 CA ALA A 12 -4.713 5.070 -3.735 1.00 0.23 C ATOM 157 C ALA A 12 -4.903 5.052 -5.253 1.00 0.21 C ATOM 158 O ALA A 12 -5.987 4.716 -5.723 1.00 0.24 O ATOM 159 CB ALA A 12 -5.220 6.362 -3.151 1.00 0.28 C ATOM 0 H ALA A 12 -2.919 5.604 -2.826 1.00 0.23 H new ATOM 0 HA ALA A 12 -5.304 4.241 -3.346 1.00 0.23 H new ATOM 0 HB1 ALA A 12 -6.247 6.530 -3.477 1.00 0.28 H new ATOM 0 HB2 ALA A 12 -5.189 6.306 -2.063 1.00 0.28 H new ATOM 0 HB3 ALA A 12 -4.592 7.186 -3.490 1.00 0.28 H new ATOM 165 N GLU A 13 -3.864 5.379 -6.025 1.00 0.24 N ATOM 166 CA GLU A 13 -4.006 5.357 -7.487 1.00 0.29 C ATOM 167 C GLU A 13 -4.185 3.930 -8.000 1.00 0.28 C ATOM 168 O GLU A 13 -4.906 3.692 -8.977 1.00 0.37 O ATOM 169 CB GLU A 13 -2.885 6.128 -8.228 1.00 0.42 C ATOM 170 CG GLU A 13 -1.482 5.661 -7.925 1.00 0.94 C ATOM 171 CD GLU A 13 -0.415 6.401 -8.695 1.00 1.53 C ATOM 172 OE1 GLU A 13 0.012 7.493 -8.265 1.00 2.48 O ATOM 173 OE2 GLU A 13 0.030 5.893 -9.732 1.00 1.55 O ATOM 0 H GLU A 13 -2.944 5.654 -5.680 1.00 0.24 H new ATOM 0 HA GLU A 13 -4.919 5.905 -7.722 1.00 0.29 H new ATOM 0 HB2 GLU A 13 -3.056 6.045 -9.301 1.00 0.42 H new ATOM 0 HB3 GLU A 13 -2.963 7.185 -7.974 1.00 0.42 H new ATOM 0 HG2 GLU A 13 -1.293 5.776 -6.858 1.00 0.94 H new ATOM 0 HG3 GLU A 13 -1.407 4.597 -8.149 1.00 0.94 H new ATOM 180 N ILE A 14 -3.578 2.975 -7.316 1.00 0.24 N ATOM 181 CA ILE A 14 -3.786 1.584 -7.663 1.00 0.28 C ATOM 182 C ILE A 14 -5.038 1.077 -6.934 1.00 0.25 C ATOM 183 O ILE A 14 -5.873 0.387 -7.511 1.00 0.32 O ATOM 184 CB ILE A 14 -2.565 0.633 -7.337 1.00 0.35 C ATOM 185 CG1 ILE A 14 -1.284 1.002 -8.117 1.00 0.43 C ATOM 186 CG2 ILE A 14 -2.924 -0.811 -7.645 1.00 0.42 C ATOM 187 CD1 ILE A 14 -0.544 2.211 -7.609 1.00 0.44 C ATOM 0 H ILE A 14 -2.948 3.135 -6.530 1.00 0.24 H new ATOM 0 HA ILE A 14 -3.904 1.550 -8.746 1.00 0.28 H new ATOM 0 HB ILE A 14 -2.357 0.761 -6.275 1.00 0.35 H new ATOM 0 HG12 ILE A 14 -0.607 0.148 -8.096 1.00 0.43 H new ATOM 0 HG13 ILE A 14 -1.550 1.172 -9.160 1.00 0.43 H new ATOM 0 HG21 ILE A 14 -2.074 -1.454 -7.416 1.00 0.42 H new ATOM 0 HG22 ILE A 14 -3.779 -1.110 -7.039 1.00 0.42 H new ATOM 0 HG23 ILE A 14 -3.176 -0.906 -8.701 1.00 0.42 H new ATOM 0 HD11 ILE A 14 0.338 2.383 -8.225 1.00 0.44 H new ATOM 0 HD12 ILE A 14 -1.196 3.083 -7.657 1.00 0.44 H new ATOM 0 HD13 ILE A 14 -0.238 2.043 -6.576 1.00 0.44 H new ATOM 199 N VAL A 15 -5.187 1.457 -5.670 1.00 0.22 N ATOM 200 CA VAL A 15 -6.316 1.008 -4.866 1.00 0.22 C ATOM 201 C VAL A 15 -7.690 1.464 -5.440 1.00 0.22 C ATOM 202 O VAL A 15 -8.691 0.744 -5.330 1.00 0.25 O ATOM 203 CB VAL A 15 -6.167 1.352 -3.345 1.00 0.26 C ATOM 204 CG1 VAL A 15 -7.361 0.890 -2.580 1.00 0.30 C ATOM 205 CG2 VAL A 15 -4.955 0.677 -2.748 1.00 0.34 C ATOM 0 H VAL A 15 -4.540 2.075 -5.181 1.00 0.22 H new ATOM 0 HA VAL A 15 -6.300 -0.080 -4.933 1.00 0.22 H new ATOM 0 HB VAL A 15 -6.064 2.435 -3.275 1.00 0.26 H new ATOM 0 HG11 VAL A 15 -7.237 1.139 -1.526 1.00 0.30 H new ATOM 0 HG12 VAL A 15 -8.253 1.382 -2.966 1.00 0.30 H new ATOM 0 HG13 VAL A 15 -7.467 -0.189 -2.688 1.00 0.30 H new ATOM 0 HG21 VAL A 15 -4.878 0.935 -1.692 1.00 0.34 H new ATOM 0 HG22 VAL A 15 -5.052 -0.404 -2.852 1.00 0.34 H new ATOM 0 HG23 VAL A 15 -4.058 1.012 -3.269 1.00 0.34 H new ATOM 215 N ASN A 16 -7.741 2.618 -6.087 1.00 0.24 N ATOM 216 CA ASN A 16 -8.989 3.061 -6.732 1.00 0.30 C ATOM 217 C ASN A 16 -9.264 2.221 -7.974 1.00 0.34 C ATOM 218 O ASN A 16 -10.401 1.939 -8.300 1.00 0.43 O ATOM 219 CB ASN A 16 -8.970 4.563 -7.084 1.00 0.37 C ATOM 220 CG ASN A 16 -10.260 5.034 -7.785 1.00 0.50 C ATOM 221 OD1 ASN A 16 -10.356 5.016 -9.012 1.00 0.95 O ATOM 222 ND2 ASN A 16 -11.235 5.472 -7.026 1.00 0.48 N ATOM 0 H ASN A 16 -6.955 3.261 -6.185 1.00 0.24 H new ATOM 0 HA ASN A 16 -9.796 2.916 -6.013 1.00 0.30 H new ATOM 0 HB2 ASN A 16 -8.826 5.142 -6.172 1.00 0.37 H new ATOM 0 HB3 ASN A 16 -8.116 4.768 -7.730 1.00 0.37 H new ATOM 0 HD21 ASN A 16 -12.099 5.809 -7.450 1.00 0.48 H new ATOM 0 HD22 ASN A 16 -11.129 5.476 -6.012 1.00 0.48 H new ATOM 229 N GLU A 17 -8.210 1.772 -8.609 1.00 0.37 N ATOM 230 CA GLU A 17 -8.319 0.955 -9.804 1.00 0.48 C ATOM 231 C GLU A 17 -8.864 -0.437 -9.418 1.00 0.47 C ATOM 232 O GLU A 17 -9.738 -0.989 -10.078 1.00 0.60 O ATOM 233 CB GLU A 17 -6.926 0.811 -10.433 1.00 0.63 C ATOM 234 CG GLU A 17 -6.913 0.300 -11.858 1.00 1.05 C ATOM 235 CD GLU A 17 -7.538 1.291 -12.798 1.00 1.51 C ATOM 236 OE1 GLU A 17 -6.974 2.387 -12.992 1.00 1.70 O ATOM 237 OE2 GLU A 17 -8.594 0.964 -13.392 1.00 2.11 O ATOM 0 H GLU A 17 -7.251 1.959 -8.317 1.00 0.37 H new ATOM 0 HA GLU A 17 -8.997 1.421 -10.519 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -6.431 1.782 -10.407 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -6.334 0.135 -9.816 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -5.887 0.101 -12.166 1.00 1.05 H new ATOM 0 HG3 GLU A 17 -7.452 -0.646 -11.912 1.00 1.05 H new ATOM 244 N ILE A 18 -8.356 -0.959 -8.314 1.00 0.39 N ATOM 245 CA ILE A 18 -8.708 -2.297 -7.832 1.00 0.43 C ATOM 246 C ILE A 18 -10.045 -2.309 -7.075 1.00 0.44 C ATOM 247 O ILE A 18 -10.944 -3.094 -7.389 1.00 0.53 O ATOM 248 CB ILE A 18 -7.584 -2.811 -6.881 1.00 0.44 C ATOM 249 CG1 ILE A 18 -6.253 -2.904 -7.633 1.00 0.52 C ATOM 250 CG2 ILE A 18 -7.942 -4.157 -6.238 1.00 0.50 C ATOM 251 CD1 ILE A 18 -6.280 -3.836 -8.828 1.00 0.71 C ATOM 0 H ILE A 18 -7.685 -0.471 -7.721 1.00 0.39 H new ATOM 0 HA ILE A 18 -8.810 -2.945 -8.702 1.00 0.43 H new ATOM 0 HB ILE A 18 -7.483 -2.088 -6.071 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -5.968 -1.907 -7.970 1.00 0.52 H new ATOM 0 HG13 ILE A 18 -5.480 -3.240 -6.942 1.00 0.52 H new ATOM 0 HG21 ILE A 18 -7.130 -4.475 -5.584 1.00 0.50 H new ATOM 0 HG22 ILE A 18 -8.857 -4.050 -5.655 1.00 0.50 H new ATOM 0 HG23 ILE A 18 -8.094 -4.904 -7.017 1.00 0.50 H new ATOM 0 HD11 ILE A 18 -5.300 -3.845 -9.305 1.00 0.71 H new ATOM 0 HD12 ILE A 18 -6.532 -4.844 -8.498 1.00 0.71 H new ATOM 0 HD13 ILE A 18 -7.028 -3.490 -9.542 1.00 0.71 H new ATOM 263 N ALA A 19 -10.168 -1.460 -6.090 1.00 0.40 N ATOM 264 CA ALA A 19 -11.345 -1.455 -5.246 1.00 0.46 C ATOM 265 C ALA A 19 -12.264 -0.305 -5.598 1.00 0.45 C ATOM 266 O ALA A 19 -13.466 -0.490 -5.810 1.00 0.68 O ATOM 267 CB ALA A 19 -10.930 -1.395 -3.792 1.00 0.52 C ATOM 0 H ALA A 19 -9.468 -0.759 -5.847 1.00 0.40 H new ATOM 0 HA ALA A 19 -11.901 -2.377 -5.415 1.00 0.46 H new ATOM 0 HB1 ALA A 19 -11.818 -1.391 -3.160 1.00 0.52 H new ATOM 0 HB2 ALA A 19 -10.318 -2.264 -3.552 1.00 0.52 H new ATOM 0 HB3 ALA A 19 -10.355 -0.486 -3.615 1.00 0.52 H new ATOM 273 N GLY A 20 -11.702 0.868 -5.696 1.00 0.44 N ATOM 274 CA GLY A 20 -12.503 2.023 -6.034 1.00 0.46 C ATOM 275 C GLY A 20 -12.845 2.868 -4.836 1.00 0.52 C ATOM 276 O GLY A 20 -13.982 3.282 -4.670 1.00 0.93 O ATOM 0 H GLY A 20 -10.710 1.054 -5.550 1.00 0.44 H new ATOM 0 HA2 GLY A 20 -11.965 2.632 -6.761 1.00 0.46 H new ATOM 0 HA3 GLY A 20 -13.424 1.693 -6.514 1.00 0.46 H new ATOM 280 N ILE A 21 -11.879 3.093 -3.994 1.00 0.38 N ATOM 281 CA ILE A 21 -12.048 3.974 -2.841 1.00 0.39 C ATOM 282 C ILE A 21 -11.869 5.429 -3.244 1.00 0.43 C ATOM 283 O ILE A 21 -11.313 5.708 -4.314 1.00 0.50 O ATOM 284 CB ILE A 21 -11.047 3.637 -1.688 1.00 0.39 C ATOM 285 CG1 ILE A 21 -9.663 3.192 -2.205 1.00 0.41 C ATOM 286 CG2 ILE A 21 -11.627 2.633 -0.719 1.00 0.60 C ATOM 287 CD1 ILE A 21 -8.859 4.232 -2.978 1.00 0.43 C ATOM 0 H ILE A 21 -10.950 2.680 -4.073 1.00 0.38 H new ATOM 0 HA ILE A 21 -13.061 3.813 -2.473 1.00 0.39 H new ATOM 0 HB ILE A 21 -10.887 4.568 -1.144 1.00 0.39 H new ATOM 0 HG12 ILE A 21 -9.068 2.866 -1.351 1.00 0.41 H new ATOM 0 HG13 ILE A 21 -9.802 2.322 -2.847 1.00 0.41 H new ATOM 0 HG21 ILE A 21 -10.901 2.425 0.067 1.00 0.60 H new ATOM 0 HG22 ILE A 21 -12.536 3.039 -0.275 1.00 0.60 H new ATOM 0 HG23 ILE A 21 -11.862 1.710 -1.249 1.00 0.60 H new ATOM 0 HD11 ILE A 21 -7.907 3.800 -3.287 1.00 0.43 H new ATOM 0 HD12 ILE A 21 -9.420 4.544 -3.859 1.00 0.43 H new ATOM 0 HD13 ILE A 21 -8.675 5.097 -2.341 1.00 0.43 H new ATOM 299 N PRO A 22 -12.332 6.372 -2.429 1.00 0.52 N ATOM 300 CA PRO A 22 -12.074 7.770 -2.670 1.00 0.60 C ATOM 301 C PRO A 22 -10.599 8.036 -2.388 1.00 0.55 C ATOM 302 O PRO A 22 -10.091 7.691 -1.321 1.00 0.52 O ATOM 303 CB PRO A 22 -12.971 8.498 -1.649 1.00 0.74 C ATOM 304 CG PRO A 22 -13.901 7.449 -1.129 1.00 0.75 C ATOM 305 CD PRO A 22 -13.138 6.170 -1.215 1.00 0.63 C ATOM 0 HA PRO A 22 -12.282 8.095 -3.690 1.00 0.60 H new ATOM 0 HB2 PRO A 22 -12.379 8.934 -0.844 1.00 0.74 H new ATOM 0 HB3 PRO A 22 -13.520 9.314 -2.118 1.00 0.74 H new ATOM 0 HG2 PRO A 22 -14.199 7.661 -0.102 1.00 0.75 H new ATOM 0 HG3 PRO A 22 -14.814 7.403 -1.723 1.00 0.75 H new ATOM 0 HD2 PRO A 22 -12.516 6.007 -0.335 1.00 0.63 H new ATOM 0 HD3 PRO A 22 -13.798 5.307 -1.303 1.00 0.63 H new ATOM 313 N VAL A 23 -9.908 8.630 -3.321 1.00 0.62 N ATOM 314 CA VAL A 23 -8.469 8.827 -3.176 1.00 0.65 C ATOM 315 C VAL A 23 -8.122 9.972 -2.223 1.00 0.73 C ATOM 316 O VAL A 23 -6.959 10.190 -1.883 1.00 1.02 O ATOM 317 CB VAL A 23 -7.741 8.992 -4.524 1.00 0.78 C ATOM 318 CG1 VAL A 23 -7.942 7.755 -5.383 1.00 1.48 C ATOM 319 CG2 VAL A 23 -8.246 10.218 -5.244 1.00 1.35 C ATOM 0 H VAL A 23 -10.303 8.989 -4.190 1.00 0.62 H new ATOM 0 HA VAL A 23 -8.102 7.904 -2.726 1.00 0.65 H new ATOM 0 HB VAL A 23 -6.675 9.115 -4.334 1.00 0.78 H new ATOM 0 HG11 VAL A 23 -7.423 7.883 -6.333 1.00 1.48 H new ATOM 0 HG12 VAL A 23 -7.541 6.884 -4.865 1.00 1.48 H new ATOM 0 HG13 VAL A 23 -9.006 7.609 -5.568 1.00 1.48 H new ATOM 0 HG21 VAL A 23 -7.723 10.323 -6.195 1.00 1.35 H new ATOM 0 HG22 VAL A 23 -9.316 10.118 -5.427 1.00 1.35 H new ATOM 0 HG23 VAL A 23 -8.064 11.101 -4.631 1.00 1.35 H new ATOM 329 N GLU A 24 -9.140 10.674 -1.778 1.00 0.66 N ATOM 330 CA GLU A 24 -8.978 11.709 -0.780 1.00 0.76 C ATOM 331 C GLU A 24 -9.094 11.056 0.576 1.00 0.69 C ATOM 332 O GLU A 24 -8.590 11.547 1.569 1.00 0.80 O ATOM 333 CB GLU A 24 -10.082 12.793 -0.863 1.00 0.99 C ATOM 334 CG GLU A 24 -10.374 13.373 -2.240 1.00 1.22 C ATOM 335 CD GLU A 24 -11.216 12.456 -3.090 1.00 1.54 C ATOM 336 OE1 GLU A 24 -12.446 12.468 -2.945 1.00 2.03 O ATOM 337 OE2 GLU A 24 -10.665 11.700 -3.895 1.00 1.89 O ATOM 0 H GLU A 24 -10.101 10.545 -2.096 1.00 0.66 H new ATOM 0 HA GLU A 24 -8.013 12.189 -0.946 1.00 0.76 H new ATOM 0 HB2 GLU A 24 -11.006 12.367 -0.471 1.00 0.99 H new ATOM 0 HB3 GLU A 24 -9.803 13.613 -0.201 1.00 0.99 H new ATOM 0 HG2 GLU A 24 -10.886 14.329 -2.126 1.00 1.22 H new ATOM 0 HG3 GLU A 24 -9.433 13.574 -2.752 1.00 1.22 H new ATOM 344 N ASP A 25 -9.725 9.912 0.586 1.00 0.60 N ATOM 345 CA ASP A 25 -10.074 9.233 1.807 1.00 0.64 C ATOM 346 C ASP A 25 -8.898 8.447 2.340 1.00 0.55 C ATOM 347 O ASP A 25 -8.725 8.294 3.555 1.00 0.58 O ATOM 348 CB ASP A 25 -11.241 8.312 1.535 1.00 0.72 C ATOM 349 CG ASP A 25 -11.852 7.774 2.792 1.00 0.90 C ATOM 350 OD1 ASP A 25 -12.570 8.523 3.488 1.00 1.07 O ATOM 351 OD2 ASP A 25 -11.651 6.604 3.102 1.00 0.98 O ATOM 0 H ASP A 25 -10.014 9.420 -0.260 1.00 0.60 H new ATOM 0 HA ASP A 25 -10.351 9.969 2.562 1.00 0.64 H new ATOM 0 HB2 ASP A 25 -12.000 8.850 0.967 1.00 0.72 H new ATOM 0 HB3 ASP A 25 -10.907 7.482 0.913 1.00 0.72 H new ATOM 356 N VAL A 26 -8.071 7.988 1.429 1.00 0.51 N ATOM 357 CA VAL A 26 -6.906 7.193 1.756 1.00 0.47 C ATOM 358 C VAL A 26 -5.806 8.089 2.324 1.00 0.47 C ATOM 359 O VAL A 26 -4.967 8.624 1.600 1.00 0.51 O ATOM 360 CB VAL A 26 -6.388 6.424 0.515 1.00 0.51 C ATOM 361 CG1 VAL A 26 -5.281 5.447 0.892 1.00 0.73 C ATOM 362 CG2 VAL A 26 -7.523 5.692 -0.155 1.00 0.70 C ATOM 0 H VAL A 26 -8.188 8.157 0.430 1.00 0.51 H new ATOM 0 HA VAL A 26 -7.193 6.459 2.509 1.00 0.47 H new ATOM 0 HB VAL A 26 -5.972 7.151 -0.182 1.00 0.51 H new ATOM 0 HG11 VAL A 26 -4.939 4.923 -0.000 1.00 0.73 H new ATOM 0 HG12 VAL A 26 -4.448 5.994 1.334 1.00 0.73 H new ATOM 0 HG13 VAL A 26 -5.663 4.724 1.613 1.00 0.73 H new ATOM 0 HG21 VAL A 26 -7.146 5.155 -1.026 1.00 0.70 H new ATOM 0 HG22 VAL A 26 -7.963 4.983 0.546 1.00 0.70 H new ATOM 0 HG23 VAL A 26 -8.282 6.408 -0.470 1.00 0.70 H new ATOM 372 N LYS A 27 -5.922 8.348 3.590 1.00 0.49 N ATOM 373 CA LYS A 27 -4.972 9.127 4.338 1.00 0.54 C ATOM 374 C LYS A 27 -4.066 8.173 5.123 1.00 0.47 C ATOM 375 O LYS A 27 -4.280 6.961 5.089 1.00 0.51 O ATOM 376 CB LYS A 27 -5.738 10.038 5.302 1.00 0.65 C ATOM 377 CG LYS A 27 -6.655 11.048 4.622 1.00 0.83 C ATOM 378 CD LYS A 27 -7.469 11.828 5.647 1.00 1.53 C ATOM 379 CE LYS A 27 -8.317 12.916 4.996 1.00 2.02 C ATOM 380 NZ LYS A 27 -9.273 12.380 4.001 1.00 2.83 N ATOM 0 H LYS A 27 -6.704 8.014 4.153 1.00 0.49 H new ATOM 0 HA LYS A 27 -4.362 9.737 3.672 1.00 0.54 H new ATOM 0 HB2 LYS A 27 -6.334 9.418 5.972 1.00 0.65 H new ATOM 0 HB3 LYS A 27 -5.020 10.577 5.921 1.00 0.65 H new ATOM 0 HG2 LYS A 27 -6.060 11.738 4.024 1.00 0.83 H new ATOM 0 HG3 LYS A 27 -7.327 10.530 3.937 1.00 0.83 H new ATOM 0 HD2 LYS A 27 -8.116 11.142 6.193 1.00 1.53 H new ATOM 0 HD3 LYS A 27 -6.796 12.280 6.376 1.00 1.53 H new ATOM 0 HE2 LYS A 27 -8.867 13.453 5.769 1.00 2.02 H new ATOM 0 HE3 LYS A 27 -7.662 13.639 4.511 1.00 2.02 H new ATOM 0 HZ1 LYS A 27 -10.042 13.064 3.855 1.00 2.83 H new ATOM 0 HZ2 LYS A 27 -8.780 12.215 3.100 1.00 2.83 H new ATOM 0 HZ3 LYS A 27 -9.669 11.483 4.348 1.00 2.83 H new ATOM 394 N LEU A 28 -3.088 8.716 5.845 1.00 0.49 N ATOM 395 CA LEU A 28 -2.148 7.908 6.675 1.00 0.47 C ATOM 396 C LEU A 28 -2.861 7.086 7.751 1.00 0.50 C ATOM 397 O LEU A 28 -2.343 6.079 8.228 1.00 0.56 O ATOM 398 CB LEU A 28 -1.058 8.790 7.323 1.00 0.54 C ATOM 399 CG LEU A 28 0.255 8.996 6.535 1.00 0.53 C ATOM 400 CD1 LEU A 28 1.017 7.687 6.414 1.00 1.07 C ATOM 401 CD2 LEU A 28 0.000 9.584 5.158 1.00 0.99 C ATOM 0 H LEU A 28 -2.911 9.720 5.883 1.00 0.49 H new ATOM 0 HA LEU A 28 -1.674 7.209 5.987 1.00 0.47 H new ATOM 0 HB2 LEU A 28 -1.491 9.771 7.517 1.00 0.54 H new ATOM 0 HB3 LEU A 28 -0.805 8.356 8.290 1.00 0.54 H new ATOM 0 HG LEU A 28 0.861 9.709 7.094 1.00 0.53 H new ATOM 0 HD11 LEU A 28 1.939 7.853 5.856 1.00 1.07 H new ATOM 0 HD12 LEU A 28 1.258 7.313 7.409 1.00 1.07 H new ATOM 0 HD13 LEU A 28 0.402 6.955 5.890 1.00 1.07 H new ATOM 0 HD21 LEU A 28 0.948 9.713 4.636 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.639 8.910 4.587 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.492 10.551 5.261 1.00 0.99 H new ATOM 413 N ASP A 29 -4.052 7.491 8.097 1.00 0.56 N ATOM 414 CA ASP A 29 -4.855 6.810 9.117 1.00 0.65 C ATOM 415 C ASP A 29 -5.741 5.738 8.503 1.00 0.61 C ATOM 416 O ASP A 29 -6.831 5.466 8.991 1.00 1.03 O ATOM 417 CB ASP A 29 -5.720 7.817 9.872 1.00 0.87 C ATOM 418 CG ASP A 29 -4.930 8.716 10.780 1.00 1.73 C ATOM 419 OD1 ASP A 29 -4.371 9.733 10.312 1.00 2.47 O ATOM 420 OD2 ASP A 29 -4.882 8.450 11.993 1.00 2.34 O ATOM 0 H ASP A 29 -4.509 8.305 7.687 1.00 0.56 H new ATOM 0 HA ASP A 29 -4.165 6.330 9.811 1.00 0.65 H new ATOM 0 HB2 ASP A 29 -6.266 8.428 9.153 1.00 0.87 H new ATOM 0 HB3 ASP A 29 -6.462 7.278 10.461 1.00 0.87 H new ATOM 425 N LYS A 30 -5.275 5.119 7.456 1.00 0.43 N ATOM 426 CA LYS A 30 -6.025 4.077 6.792 1.00 0.39 C ATOM 427 C LYS A 30 -5.350 2.717 6.871 1.00 0.38 C ATOM 428 O LYS A 30 -4.212 2.587 7.306 1.00 0.57 O ATOM 429 CB LYS A 30 -6.315 4.455 5.337 1.00 0.44 C ATOM 430 CG LYS A 30 -7.363 5.535 5.198 1.00 0.51 C ATOM 431 CD LYS A 30 -8.706 5.003 5.647 1.00 0.75 C ATOM 432 CE LYS A 30 -9.802 6.040 5.587 1.00 0.98 C ATOM 433 NZ LYS A 30 -11.111 5.451 5.951 1.00 1.06 N ATOM 0 H LYS A 30 -4.367 5.318 7.035 1.00 0.43 H new ATOM 0 HA LYS A 30 -6.970 3.987 7.328 1.00 0.39 H new ATOM 0 HB2 LYS A 30 -5.392 4.791 4.865 1.00 0.44 H new ATOM 0 HB3 LYS A 30 -6.644 3.567 4.797 1.00 0.44 H new ATOM 0 HG2 LYS A 30 -7.086 6.403 5.797 1.00 0.51 H new ATOM 0 HG3 LYS A 30 -7.421 5.868 4.162 1.00 0.51 H new ATOM 0 HD2 LYS A 30 -8.982 4.154 5.021 1.00 0.75 H new ATOM 0 HD3 LYS A 30 -8.620 4.632 6.668 1.00 0.75 H new ATOM 0 HE2 LYS A 30 -9.568 6.861 6.264 1.00 0.98 H new ATOM 0 HE3 LYS A 30 -9.855 6.460 4.583 1.00 0.98 H new ATOM 0 HZ1 LYS A 30 -11.750 6.202 6.280 1.00 1.06 H new ATOM 0 HZ2 LYS A 30 -11.525 4.984 5.119 1.00 1.06 H new ATOM 0 HZ3 LYS A 30 -10.978 4.752 6.710 1.00 1.06 H new ATOM 447 N SER A 31 -6.069 1.731 6.436 1.00 0.46 N ATOM 448 CA SER A 31 -5.648 0.363 6.372 1.00 0.44 C ATOM 449 C SER A 31 -6.389 -0.221 5.212 1.00 0.45 C ATOM 450 O SER A 31 -7.494 0.244 4.937 1.00 0.57 O ATOM 451 CB SER A 31 -6.004 -0.359 7.665 1.00 0.49 C ATOM 452 OG SER A 31 -5.817 -1.748 7.546 1.00 1.31 O ATOM 0 H SER A 31 -7.021 1.865 6.096 1.00 0.46 H new ATOM 0 HA SER A 31 -4.569 0.268 6.248 1.00 0.44 H new ATOM 0 HB2 SER A 31 -5.388 0.024 8.479 1.00 0.49 H new ATOM 0 HB3 SER A 31 -7.042 -0.151 7.926 1.00 0.49 H new ATOM 0 HG SER A 31 -4.872 -1.937 7.367 1.00 1.31 H new ATOM 458 N PHE A 32 -5.859 -1.246 4.582 1.00 0.41 N ATOM 459 CA PHE A 32 -6.405 -1.709 3.319 1.00 0.46 C ATOM 460 C PHE A 32 -7.784 -2.309 3.445 1.00 0.55 C ATOM 461 O PHE A 32 -8.707 -1.881 2.773 1.00 1.03 O ATOM 462 CB PHE A 32 -5.425 -2.624 2.596 1.00 0.51 C ATOM 463 CG PHE A 32 -4.184 -1.890 2.174 1.00 0.50 C ATOM 464 CD1 PHE A 32 -3.089 -1.804 3.016 1.00 0.52 C ATOM 465 CD2 PHE A 32 -4.125 -1.265 0.938 1.00 0.55 C ATOM 466 CE1 PHE A 32 -1.963 -1.110 2.635 1.00 0.58 C ATOM 467 CE2 PHE A 32 -2.997 -0.573 0.551 1.00 0.59 C ATOM 468 CZ PHE A 32 -1.914 -0.497 1.402 1.00 0.60 C ATOM 0 H PHE A 32 -5.054 -1.775 4.919 1.00 0.41 H new ATOM 0 HA PHE A 32 -6.542 -0.825 2.696 1.00 0.46 H new ATOM 0 HB2 PHE A 32 -5.153 -3.453 3.249 1.00 0.51 H new ATOM 0 HB3 PHE A 32 -5.909 -3.054 1.719 1.00 0.51 H new ATOM 0 HD1 PHE A 32 -3.118 -2.286 3.982 1.00 0.52 H new ATOM 0 HD2 PHE A 32 -4.972 -1.321 0.271 1.00 0.55 H new ATOM 0 HE1 PHE A 32 -1.117 -1.046 3.303 1.00 0.58 H new ATOM 0 HE2 PHE A 32 -2.961 -0.092 -0.415 1.00 0.59 H new ATOM 0 HZ PHE A 32 -1.028 0.043 1.102 1.00 0.60 H new ATOM 478 N THR A 33 -7.957 -3.231 4.323 1.00 0.47 N ATOM 479 CA THR A 33 -9.256 -3.821 4.448 1.00 0.50 C ATOM 480 C THR A 33 -9.778 -3.681 5.871 1.00 0.60 C ATOM 481 O THR A 33 -10.737 -4.335 6.289 1.00 1.13 O ATOM 482 CB THR A 33 -9.250 -5.294 3.961 1.00 0.65 C ATOM 483 OG1 THR A 33 -10.564 -5.872 3.971 1.00 1.37 O ATOM 484 CG2 THR A 33 -8.299 -6.137 4.787 1.00 1.21 C ATOM 0 H THR A 33 -7.241 -3.591 4.954 1.00 0.47 H new ATOM 0 HA THR A 33 -9.946 -3.280 3.800 1.00 0.50 H new ATOM 0 HB THR A 33 -8.902 -5.283 2.928 1.00 0.65 H new ATOM 0 HG1 THR A 33 -11.069 -5.524 4.736 1.00 1.37 H new ATOM 0 HG21 THR A 33 -8.315 -7.165 4.424 1.00 1.21 H new ATOM 0 HG22 THR A 33 -7.289 -5.737 4.700 1.00 1.21 H new ATOM 0 HG23 THR A 33 -8.609 -6.117 5.832 1.00 1.21 H new ATOM 492 N ASP A 34 -9.210 -2.763 6.595 1.00 0.55 N ATOM 493 CA ASP A 34 -9.660 -2.552 7.945 1.00 0.60 C ATOM 494 C ASP A 34 -10.248 -1.172 8.102 1.00 0.58 C ATOM 495 O ASP A 34 -11.267 -0.994 8.756 1.00 0.75 O ATOM 496 CB ASP A 34 -8.554 -2.810 8.952 1.00 0.72 C ATOM 497 CG ASP A 34 -9.068 -2.808 10.363 1.00 1.46 C ATOM 498 OD1 ASP A 34 -9.810 -3.765 10.729 1.00 1.58 O ATOM 499 OD2 ASP A 34 -8.724 -1.895 11.125 1.00 2.31 O ATOM 0 H ASP A 34 -8.450 -2.158 6.285 1.00 0.55 H new ATOM 0 HA ASP A 34 -10.448 -3.276 8.152 1.00 0.60 H new ATOM 0 HB2 ASP A 34 -8.085 -3.771 8.738 1.00 0.72 H new ATOM 0 HB3 ASP A 34 -7.782 -2.048 8.846 1.00 0.72 H new ATOM 504 N ASP A 35 -9.628 -0.190 7.474 1.00 0.48 N ATOM 505 CA ASP A 35 -10.164 1.169 7.538 1.00 0.50 C ATOM 506 C ASP A 35 -10.770 1.524 6.181 1.00 0.56 C ATOM 507 O ASP A 35 -11.697 2.318 6.092 1.00 0.86 O ATOM 508 CB ASP A 35 -9.073 2.181 7.898 1.00 0.47 C ATOM 509 CG ASP A 35 -9.592 3.360 8.723 1.00 0.99 C ATOM 510 OD1 ASP A 35 -10.402 4.149 8.188 1.00 1.67 O ATOM 511 OD2 ASP A 35 -9.246 3.497 9.915 1.00 1.47 O ATOM 0 H ASP A 35 -8.774 -0.296 6.926 1.00 0.48 H new ATOM 0 HA ASP A 35 -10.926 1.209 8.316 1.00 0.50 H new ATOM 0 HB2 ASP A 35 -8.286 1.674 8.456 1.00 0.47 H new ATOM 0 HB3 ASP A 35 -8.620 2.559 6.981 1.00 0.47 H new ATOM 516 N LEU A 36 -10.219 0.923 5.118 1.00 0.44 N ATOM 517 CA LEU A 36 -10.713 1.113 3.751 1.00 0.49 C ATOM 518 C LEU A 36 -11.578 -0.067 3.365 1.00 0.53 C ATOM 519 O LEU A 36 -11.846 -0.952 4.191 1.00 0.64 O ATOM 520 CB LEU A 36 -9.547 1.205 2.747 1.00 0.51 C ATOM 521 CG LEU A 36 -8.629 2.410 2.850 1.00 0.59 C ATOM 522 CD1 LEU A 36 -7.423 2.224 1.941 1.00 0.65 C ATOM 523 CD2 LEU A 36 -9.386 3.642 2.441 1.00 0.69 C ATOM 0 H LEU A 36 -9.420 0.293 5.183 1.00 0.44 H new ATOM 0 HA LEU A 36 -11.283 2.042 3.722 1.00 0.49 H new ATOM 0 HB2 LEU A 36 -8.938 0.308 2.855 1.00 0.51 H new ATOM 0 HB3 LEU A 36 -9.966 1.186 1.741 1.00 0.51 H new ATOM 0 HG LEU A 36 -8.283 2.515 3.878 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -6.770 3.093 2.021 1.00 0.65 H new ATOM 0 HD12 LEU A 36 -6.876 1.330 2.240 1.00 0.65 H new ATOM 0 HD13 LEU A 36 -7.758 2.116 0.909 1.00 0.65 H new ATOM 0 HD21 LEU A 36 -8.732 4.511 2.513 1.00 0.69 H new ATOM 0 HD22 LEU A 36 -9.732 3.532 1.413 1.00 0.69 H new ATOM 0 HD23 LEU A 36 -10.244 3.778 3.100 1.00 0.69 H new ATOM 535 N ASP A 37 -11.943 -0.121 2.110 1.00 0.63 N ATOM 536 CA ASP A 37 -12.789 -1.166 1.591 1.00 0.76 C ATOM 537 C ASP A 37 -12.113 -1.730 0.376 1.00 0.78 C ATOM 538 O ASP A 37 -12.347 -1.304 -0.752 1.00 1.33 O ATOM 539 CB ASP A 37 -14.189 -0.640 1.252 1.00 1.14 C ATOM 540 CG ASP A 37 -15.125 -1.729 0.774 1.00 1.49 C ATOM 541 OD1 ASP A 37 -15.696 -2.451 1.630 1.00 2.15 O ATOM 542 OD2 ASP A 37 -15.322 -1.873 -0.450 1.00 1.96 O ATOM 0 H ASP A 37 -11.659 0.566 1.412 1.00 0.63 H new ATOM 0 HA ASP A 37 -12.929 -1.942 2.343 1.00 0.76 H new ATOM 0 HB2 ASP A 37 -14.616 -0.162 2.134 1.00 1.14 H new ATOM 0 HB3 ASP A 37 -14.107 0.127 0.481 1.00 1.14 H new ATOM 547 N VAL A 38 -11.141 -2.555 0.645 1.00 0.65 N ATOM 548 CA VAL A 38 -10.319 -3.173 -0.372 1.00 0.96 C ATOM 549 C VAL A 38 -10.117 -4.614 0.010 1.00 0.89 C ATOM 550 O VAL A 38 -9.537 -4.875 1.057 1.00 1.43 O ATOM 551 CB VAL A 38 -8.905 -2.517 -0.396 1.00 1.60 C ATOM 552 CG1 VAL A 38 -8.067 -3.028 -1.563 1.00 2.23 C ATOM 553 CG2 VAL A 38 -8.984 -1.004 -0.401 1.00 2.14 C ATOM 0 H VAL A 38 -10.888 -2.826 1.595 1.00 0.65 H new ATOM 0 HA VAL A 38 -10.806 -3.060 -1.341 1.00 0.96 H new ATOM 0 HB VAL A 38 -8.404 -2.814 0.525 1.00 1.60 H new ATOM 0 HG11 VAL A 38 -7.089 -2.548 -1.546 1.00 2.23 H new ATOM 0 HG12 VAL A 38 -7.943 -4.107 -1.477 1.00 2.23 H new ATOM 0 HG13 VAL A 38 -8.570 -2.794 -2.502 1.00 2.23 H new ATOM 0 HG21 VAL A 38 -7.977 -0.587 -0.418 1.00 2.14 H new ATOM 0 HG22 VAL A 38 -9.529 -0.671 -1.284 1.00 2.14 H new ATOM 0 HG23 VAL A 38 -9.503 -0.664 0.495 1.00 2.14 H new ATOM 563 N ASP A 39 -10.654 -5.537 -0.772 1.00 0.82 N ATOM 564 CA ASP A 39 -10.415 -6.967 -0.527 1.00 1.15 C ATOM 565 C ASP A 39 -8.932 -7.235 -0.518 1.00 1.18 C ATOM 566 O ASP A 39 -8.238 -6.933 -1.480 1.00 2.04 O ATOM 567 CB ASP A 39 -11.104 -7.877 -1.561 1.00 1.60 C ATOM 568 CG ASP A 39 -12.595 -7.962 -1.380 1.00 2.37 C ATOM 569 OD1 ASP A 39 -13.072 -8.742 -0.510 1.00 2.78 O ATOM 570 OD2 ASP A 39 -13.330 -7.259 -2.110 1.00 2.96 O ATOM 0 H ASP A 39 -11.252 -5.335 -1.574 1.00 0.82 H new ATOM 0 HA ASP A 39 -10.851 -7.205 0.443 1.00 1.15 H new ATOM 0 HB2 ASP A 39 -10.887 -7.506 -2.563 1.00 1.60 H new ATOM 0 HB3 ASP A 39 -10.679 -8.879 -1.493 1.00 1.60 H new ATOM 575 N SER A 40 -8.455 -7.784 0.564 1.00 0.85 N ATOM 576 CA SER A 40 -7.041 -8.007 0.769 1.00 0.86 C ATOM 577 C SER A 40 -6.476 -9.036 -0.194 1.00 0.74 C ATOM 578 O SER A 40 -5.333 -8.943 -0.621 1.00 0.81 O ATOM 579 CB SER A 40 -6.827 -8.422 2.176 1.00 1.19 C ATOM 580 OG SER A 40 -7.595 -9.618 2.442 1.00 1.18 O ATOM 0 H SER A 40 -9.039 -8.095 1.340 1.00 0.85 H new ATOM 0 HA SER A 40 -6.507 -7.078 0.569 1.00 0.86 H new ATOM 0 HB2 SER A 40 -5.768 -8.608 2.356 1.00 1.19 H new ATOM 0 HB3 SER A 40 -7.130 -7.623 2.853 1.00 1.19 H new ATOM 585 N LEU A 41 -7.286 -9.999 -0.562 1.00 0.71 N ATOM 586 CA LEU A 41 -6.871 -10.989 -1.540 1.00 0.70 C ATOM 587 C LEU A 41 -6.555 -10.278 -2.870 1.00 0.65 C ATOM 588 O LEU A 41 -5.652 -10.654 -3.604 1.00 0.71 O ATOM 589 CB LEU A 41 -7.951 -12.076 -1.750 1.00 0.83 C ATOM 590 CG LEU A 41 -8.124 -13.134 -0.635 1.00 1.01 C ATOM 591 CD1 LEU A 41 -6.825 -13.890 -0.400 1.00 1.29 C ATOM 592 CD2 LEU A 41 -8.644 -12.527 0.664 1.00 1.34 C ATOM 0 H LEU A 41 -8.233 -10.123 -0.204 1.00 0.71 H new ATOM 0 HA LEU A 41 -5.979 -11.493 -1.167 1.00 0.70 H new ATOM 0 HB2 LEU A 41 -8.909 -11.576 -1.891 1.00 0.83 H new ATOM 0 HB3 LEU A 41 -7.725 -12.600 -2.679 1.00 0.83 H new ATOM 0 HG LEU A 41 -8.879 -13.841 -0.980 1.00 1.01 H new ATOM 0 HD11 LEU A 41 -6.971 -14.628 0.388 1.00 1.29 H new ATOM 0 HD12 LEU A 41 -6.526 -14.394 -1.319 1.00 1.29 H new ATOM 0 HD13 LEU A 41 -6.045 -13.189 -0.101 1.00 1.29 H new ATOM 0 HD21 LEU A 41 -8.748 -13.310 1.415 1.00 1.34 H new ATOM 0 HD22 LEU A 41 -7.942 -11.774 1.020 1.00 1.34 H new ATOM 0 HD23 LEU A 41 -9.614 -12.063 0.486 1.00 1.34 H new ATOM 604 N SER A 42 -7.296 -9.218 -3.117 1.00 0.65 N ATOM 605 CA SER A 42 -7.149 -8.370 -4.272 1.00 0.66 C ATOM 606 C SER A 42 -6.066 -7.295 -4.053 1.00 0.50 C ATOM 607 O SER A 42 -5.552 -6.711 -5.000 1.00 0.47 O ATOM 608 CB SER A 42 -8.488 -7.732 -4.525 1.00 0.84 C ATOM 609 OG SER A 42 -9.478 -8.752 -4.678 1.00 1.26 O ATOM 0 H SER A 42 -8.044 -8.916 -2.493 1.00 0.65 H new ATOM 0 HA SER A 42 -6.829 -8.960 -5.131 1.00 0.66 H new ATOM 0 HB2 SER A 42 -8.752 -7.074 -3.697 1.00 0.84 H new ATOM 0 HB3 SER A 42 -8.445 -7.114 -5.422 1.00 0.84 H new ATOM 0 HG SER A 42 -10.351 -8.338 -4.841 1.00 1.26 H new ATOM 615 N MET A 43 -5.700 -7.061 -2.798 1.00 0.45 N ATOM 616 CA MET A 43 -4.675 -6.069 -2.439 1.00 0.35 C ATOM 617 C MET A 43 -3.327 -6.591 -2.921 1.00 0.30 C ATOM 618 O MET A 43 -2.401 -5.847 -3.185 1.00 0.27 O ATOM 619 CB MET A 43 -4.678 -5.819 -0.916 1.00 0.39 C ATOM 620 CG MET A 43 -4.011 -4.519 -0.427 1.00 0.47 C ATOM 621 SD MET A 43 -2.221 -4.388 -0.674 1.00 0.97 S ATOM 622 CE MET A 43 -1.620 -5.720 0.363 1.00 0.54 C ATOM 0 H MET A 43 -6.100 -7.549 -1.997 1.00 0.45 H new ATOM 0 HA MET A 43 -4.883 -5.112 -2.917 1.00 0.35 H new ATOM 0 HB2 MET A 43 -5.713 -5.821 -0.573 1.00 0.39 H new ATOM 0 HB3 MET A 43 -4.181 -6.660 -0.432 1.00 0.39 H new ATOM 0 HG2 MET A 43 -4.488 -3.679 -0.933 1.00 0.47 H new ATOM 0 HG3 MET A 43 -4.218 -4.409 0.638 1.00 0.47 H new ATOM 0 HE1 MET A 43 -0.534 -5.661 0.438 1.00 0.54 H new ATOM 0 HE2 MET A 43 -2.058 -5.633 1.358 1.00 0.54 H new ATOM 0 HE3 MET A 43 -1.902 -6.678 -0.075 1.00 0.54 H new ATOM 632 N VAL A 44 -3.259 -7.884 -3.098 1.00 0.36 N ATOM 633 CA VAL A 44 -2.078 -8.536 -3.621 1.00 0.39 C ATOM 634 C VAL A 44 -1.806 -8.059 -5.084 1.00 0.37 C ATOM 635 O VAL A 44 -0.660 -8.042 -5.554 1.00 0.42 O ATOM 636 CB VAL A 44 -2.212 -10.082 -3.538 1.00 0.54 C ATOM 637 CG1 VAL A 44 -0.937 -10.784 -3.973 1.00 0.65 C ATOM 638 CG2 VAL A 44 -2.587 -10.497 -2.121 1.00 0.57 C ATOM 0 H VAL A 44 -4.025 -8.523 -2.883 1.00 0.36 H new ATOM 0 HA VAL A 44 -1.222 -8.255 -3.008 1.00 0.39 H new ATOM 0 HB VAL A 44 -3.002 -10.385 -4.225 1.00 0.54 H new ATOM 0 HG11 VAL A 44 -1.073 -11.863 -3.900 1.00 0.65 H new ATOM 0 HG12 VAL A 44 -0.708 -10.516 -5.004 1.00 0.65 H new ATOM 0 HG13 VAL A 44 -0.114 -10.477 -3.327 1.00 0.65 H new ATOM 0 HG21 VAL A 44 -2.679 -11.582 -2.072 1.00 0.57 H new ATOM 0 HG22 VAL A 44 -1.813 -10.167 -1.428 1.00 0.57 H new ATOM 0 HG23 VAL A 44 -3.538 -10.040 -1.848 1.00 0.57 H new ATOM 648 N GLU A 45 -2.863 -7.593 -5.752 1.00 0.37 N ATOM 649 CA GLU A 45 -2.757 -7.032 -7.094 1.00 0.38 C ATOM 650 C GLU A 45 -2.318 -5.562 -6.993 1.00 0.31 C ATOM 651 O GLU A 45 -1.755 -4.993 -7.920 1.00 0.37 O ATOM 652 CB GLU A 45 -4.098 -7.142 -7.826 1.00 0.46 C ATOM 653 CG GLU A 45 -4.608 -8.569 -7.942 1.00 0.64 C ATOM 654 CD GLU A 45 -5.926 -8.676 -8.663 1.00 1.21 C ATOM 655 OE1 GLU A 45 -5.945 -8.691 -9.912 1.00 1.31 O ATOM 656 OE2 GLU A 45 -6.988 -8.689 -7.996 1.00 2.06 O ATOM 0 H GLU A 45 -3.812 -7.595 -5.377 1.00 0.37 H new ATOM 0 HA GLU A 45 -2.015 -7.592 -7.663 1.00 0.38 H new ATOM 0 HB2 GLU A 45 -4.840 -6.540 -7.301 1.00 0.46 H new ATOM 0 HB3 GLU A 45 -3.994 -6.719 -8.825 1.00 0.46 H new ATOM 0 HG2 GLU A 45 -3.866 -9.171 -8.466 1.00 0.64 H new ATOM 0 HG3 GLU A 45 -4.713 -8.992 -6.943 1.00 0.64 H new ATOM 663 N VAL A 46 -2.560 -4.982 -5.837 1.00 0.30 N ATOM 664 CA VAL A 46 -2.173 -3.618 -5.541 1.00 0.30 C ATOM 665 C VAL A 46 -0.684 -3.589 -5.258 1.00 0.29 C ATOM 666 O VAL A 46 0.052 -2.886 -5.923 1.00 0.39 O ATOM 667 CB VAL A 46 -2.933 -3.064 -4.298 1.00 0.51 C ATOM 668 CG1 VAL A 46 -2.475 -1.648 -3.961 1.00 0.91 C ATOM 669 CG2 VAL A 46 -4.433 -3.090 -4.522 1.00 1.43 C ATOM 0 H VAL A 46 -3.037 -5.450 -5.066 1.00 0.30 H new ATOM 0 HA VAL A 46 -2.423 -2.994 -6.399 1.00 0.30 H new ATOM 0 HB VAL A 46 -2.698 -3.712 -3.453 1.00 0.51 H new ATOM 0 HG11 VAL A 46 -3.022 -1.286 -3.090 1.00 0.91 H new ATOM 0 HG12 VAL A 46 -1.407 -1.653 -3.743 1.00 0.91 H new ATOM 0 HG13 VAL A 46 -2.669 -0.991 -4.809 1.00 0.91 H new ATOM 0 HG21 VAL A 46 -4.939 -2.698 -3.640 1.00 1.43 H new ATOM 0 HG22 VAL A 46 -4.682 -2.475 -5.387 1.00 1.43 H new ATOM 0 HG23 VAL A 46 -4.756 -4.115 -4.701 1.00 1.43 H new ATOM 679 N VAL A 47 -0.256 -4.376 -4.268 1.00 0.28 N ATOM 680 CA VAL A 47 1.146 -4.420 -3.842 1.00 0.33 C ATOM 681 C VAL A 47 2.125 -4.656 -5.009 1.00 0.31 C ATOM 682 O VAL A 47 3.135 -3.976 -5.100 1.00 0.35 O ATOM 683 CB VAL A 47 1.402 -5.426 -2.664 1.00 0.41 C ATOM 684 CG1 VAL A 47 1.051 -6.854 -3.032 1.00 0.39 C ATOM 685 CG2 VAL A 47 2.839 -5.335 -2.166 1.00 0.53 C ATOM 0 H VAL A 47 -0.868 -4.999 -3.741 1.00 0.28 H new ATOM 0 HA VAL A 47 1.353 -3.423 -3.454 1.00 0.33 H new ATOM 0 HB VAL A 47 0.735 -5.132 -1.854 1.00 0.41 H new ATOM 0 HG11 VAL A 47 1.247 -7.507 -2.182 1.00 0.39 H new ATOM 0 HG12 VAL A 47 -0.004 -6.912 -3.299 1.00 0.39 H new ATOM 0 HG13 VAL A 47 1.658 -7.171 -3.880 1.00 0.39 H new ATOM 0 HG21 VAL A 47 2.987 -6.043 -1.350 1.00 0.53 H new ATOM 0 HG22 VAL A 47 3.522 -5.573 -2.981 1.00 0.53 H new ATOM 0 HG23 VAL A 47 3.037 -4.324 -1.810 1.00 0.53 H new ATOM 695 N VAL A 48 1.783 -5.550 -5.944 1.00 0.29 N ATOM 696 CA VAL A 48 2.671 -5.818 -7.080 1.00 0.31 C ATOM 697 C VAL A 48 2.838 -4.562 -7.965 1.00 0.29 C ATOM 698 O VAL A 48 3.924 -4.301 -8.507 1.00 0.35 O ATOM 699 CB VAL A 48 2.210 -7.052 -7.932 1.00 0.37 C ATOM 700 CG1 VAL A 48 0.834 -6.852 -8.545 1.00 0.61 C ATOM 701 CG2 VAL A 48 3.230 -7.394 -9.008 1.00 0.65 C ATOM 0 H VAL A 48 0.917 -6.089 -5.939 1.00 0.29 H new ATOM 0 HA VAL A 48 3.644 -6.075 -6.661 1.00 0.31 H new ATOM 0 HB VAL A 48 2.139 -7.894 -7.243 1.00 0.37 H new ATOM 0 HG11 VAL A 48 0.562 -7.734 -9.124 1.00 0.61 H new ATOM 0 HG12 VAL A 48 0.102 -6.698 -7.753 1.00 0.61 H new ATOM 0 HG13 VAL A 48 0.850 -5.980 -9.198 1.00 0.61 H new ATOM 0 HG21 VAL A 48 2.881 -8.253 -9.581 1.00 0.65 H new ATOM 0 HG22 VAL A 48 3.356 -6.541 -9.674 1.00 0.65 H new ATOM 0 HG23 VAL A 48 4.185 -7.633 -8.541 1.00 0.65 H new ATOM 711 N ALA A 49 1.786 -3.759 -8.034 1.00 0.28 N ATOM 712 CA ALA A 49 1.794 -2.534 -8.807 1.00 0.28 C ATOM 713 C ALA A 49 2.365 -1.391 -7.969 1.00 0.27 C ATOM 714 O ALA A 49 2.749 -0.362 -8.485 1.00 0.32 O ATOM 715 CB ALA A 49 0.392 -2.202 -9.291 1.00 0.32 C ATOM 0 H ALA A 49 0.905 -3.942 -7.554 1.00 0.28 H new ATOM 0 HA ALA A 49 2.429 -2.672 -9.682 1.00 0.28 H new ATOM 0 HB1 ALA A 49 0.416 -1.279 -9.870 1.00 0.32 H new ATOM 0 HB2 ALA A 49 0.022 -3.014 -9.917 1.00 0.32 H new ATOM 0 HB3 ALA A 49 -0.269 -2.075 -8.433 1.00 0.32 H new ATOM 721 N ALA A 50 2.415 -1.595 -6.680 1.00 0.27 N ATOM 722 CA ALA A 50 2.972 -0.627 -5.771 1.00 0.30 C ATOM 723 C ALA A 50 4.491 -0.747 -5.748 1.00 0.29 C ATOM 724 O ALA A 50 5.197 0.256 -5.705 1.00 0.32 O ATOM 725 CB ALA A 50 2.396 -0.814 -4.383 1.00 0.36 C ATOM 0 H ALA A 50 2.069 -2.441 -6.228 1.00 0.27 H new ATOM 0 HA ALA A 50 2.709 0.373 -6.115 1.00 0.30 H new ATOM 0 HB1 ALA A 50 2.827 -0.075 -3.708 1.00 0.36 H new ATOM 0 HB2 ALA A 50 1.314 -0.686 -4.418 1.00 0.36 H new ATOM 0 HB3 ALA A 50 2.632 -1.815 -4.023 1.00 0.36 H new ATOM 731 N GLU A 51 4.986 -1.979 -5.822 1.00 0.32 N ATOM 732 CA GLU A 51 6.429 -2.251 -5.833 1.00 0.39 C ATOM 733 C GLU A 51 7.126 -1.498 -6.969 1.00 0.39 C ATOM 734 O GLU A 51 8.192 -0.890 -6.782 1.00 0.47 O ATOM 735 CB GLU A 51 6.695 -3.743 -5.986 1.00 0.49 C ATOM 736 CG GLU A 51 6.158 -4.612 -4.868 1.00 0.36 C ATOM 737 CD GLU A 51 6.481 -6.060 -5.093 1.00 0.44 C ATOM 738 OE1 GLU A 51 7.581 -6.492 -4.720 1.00 0.78 O ATOM 739 OE2 GLU A 51 5.662 -6.784 -5.706 1.00 0.70 O ATOM 0 H GLU A 51 4.406 -2.816 -5.876 1.00 0.32 H new ATOM 0 HA GLU A 51 6.831 -1.906 -4.880 1.00 0.39 H new ATOM 0 HB2 GLU A 51 6.259 -4.079 -6.927 1.00 0.49 H new ATOM 0 HB3 GLU A 51 7.771 -3.898 -6.060 1.00 0.49 H new ATOM 0 HG2 GLU A 51 6.582 -4.287 -3.918 1.00 0.36 H new ATOM 0 HG3 GLU A 51 5.078 -4.486 -4.795 1.00 0.36 H new ATOM 746 N GLU A 52 6.500 -1.518 -8.127 1.00 0.36 N ATOM 747 CA GLU A 52 7.008 -0.836 -9.312 1.00 0.41 C ATOM 748 C GLU A 52 6.781 0.676 -9.222 1.00 0.38 C ATOM 749 O GLU A 52 7.601 1.474 -9.678 1.00 0.47 O ATOM 750 CB GLU A 52 6.343 -1.432 -10.574 1.00 0.49 C ATOM 751 CG GLU A 52 4.815 -1.509 -10.507 1.00 0.53 C ATOM 752 CD GLU A 52 4.088 -0.567 -11.457 1.00 0.73 C ATOM 753 OE1 GLU A 52 3.966 0.645 -11.133 1.00 0.94 O ATOM 754 OE2 GLU A 52 3.651 -0.995 -12.541 1.00 0.96 O ATOM 0 H GLU A 52 5.619 -2.009 -8.280 1.00 0.36 H new ATOM 0 HA GLU A 52 8.085 -0.992 -9.376 1.00 0.41 H new ATOM 0 HB2 GLU A 52 6.627 -0.831 -11.438 1.00 0.49 H new ATOM 0 HB3 GLU A 52 6.738 -2.434 -10.739 1.00 0.49 H new ATOM 0 HG2 GLU A 52 4.506 -2.532 -10.724 1.00 0.53 H new ATOM 0 HG3 GLU A 52 4.498 -1.290 -9.487 1.00 0.53 H new ATOM 761 N ARG A 53 5.703 1.043 -8.567 1.00 0.32 N ATOM 762 CA ARG A 53 5.252 2.419 -8.459 1.00 0.36 C ATOM 763 C ARG A 53 6.179 3.222 -7.555 1.00 0.35 C ATOM 764 O ARG A 53 6.615 4.331 -7.902 1.00 0.48 O ATOM 765 CB ARG A 53 3.843 2.415 -7.859 1.00 0.46 C ATOM 766 CG ARG A 53 3.027 3.678 -8.049 1.00 1.11 C ATOM 767 CD ARG A 53 2.757 3.936 -9.522 1.00 1.21 C ATOM 768 NE ARG A 53 2.294 2.719 -10.222 1.00 2.17 N ATOM 769 CZ ARG A 53 1.163 2.598 -10.916 1.00 2.78 C ATOM 770 NH1 ARG A 53 0.231 3.538 -10.874 1.00 2.79 N ATOM 771 NH2 ARG A 53 0.949 1.500 -11.622 1.00 3.85 N ATOM 0 H ARG A 53 5.099 0.380 -8.082 1.00 0.32 H new ATOM 0 HA ARG A 53 5.253 2.878 -9.447 1.00 0.36 H new ATOM 0 HB2 ARG A 53 3.289 1.582 -8.292 1.00 0.46 H new ATOM 0 HB3 ARG A 53 3.927 2.220 -6.790 1.00 0.46 H new ATOM 0 HG2 ARG A 53 2.082 3.589 -7.513 1.00 1.11 H new ATOM 0 HG3 ARG A 53 3.559 4.527 -7.619 1.00 1.11 H new ATOM 0 HD2 ARG A 53 2.005 4.719 -9.621 1.00 1.21 H new ATOM 0 HD3 ARG A 53 3.666 4.304 -9.998 1.00 1.21 H new ATOM 0 HE ARG A 53 2.895 1.897 -10.169 1.00 2.17 H new ATOM 0 HH11 ARG A 53 0.373 4.372 -10.304 1.00 2.79 H new ATOM 0 HH12 ARG A 53 -0.629 3.428 -11.412 1.00 2.79 H new ATOM 0 HH21 ARG A 53 1.647 0.756 -11.632 1.00 3.85 H new ATOM 0 HH22 ARG A 53 0.086 1.398 -12.157 1.00 3.85 H new ATOM 785 N PHE A 54 6.489 2.656 -6.414 1.00 0.29 N ATOM 786 CA PHE A 54 7.262 3.351 -5.408 1.00 0.30 C ATOM 787 C PHE A 54 8.737 3.002 -5.442 1.00 0.33 C ATOM 788 O PHE A 54 9.527 3.675 -4.797 1.00 0.40 O ATOM 789 CB PHE A 54 6.712 3.056 -4.022 1.00 0.31 C ATOM 790 CG PHE A 54 5.286 3.400 -3.850 1.00 0.30 C ATOM 791 CD1 PHE A 54 4.890 4.715 -3.854 1.00 0.35 C ATOM 792 CD2 PHE A 54 4.340 2.421 -3.687 1.00 0.35 C ATOM 793 CE1 PHE A 54 3.581 5.051 -3.694 1.00 0.39 C ATOM 794 CE2 PHE A 54 3.026 2.749 -3.526 1.00 0.38 C ATOM 795 CZ PHE A 54 2.634 4.008 -3.529 1.00 0.37 C ATOM 0 H PHE A 54 6.216 1.708 -6.156 1.00 0.29 H new ATOM 0 HA PHE A 54 7.172 4.413 -5.636 1.00 0.30 H new ATOM 0 HB2 PHE A 54 6.847 1.996 -3.808 1.00 0.31 H new ATOM 0 HB3 PHE A 54 7.298 3.606 -3.286 1.00 0.31 H new ATOM 0 HD1 PHE A 54 5.627 5.493 -3.986 1.00 0.35 H new ATOM 0 HD2 PHE A 54 4.637 1.383 -3.686 1.00 0.35 H new ATOM 0 HE1 PHE A 54 3.271 6.086 -3.693 1.00 0.39 H new ATOM 0 HE2 PHE A 54 2.295 1.965 -3.394 1.00 0.38 H new ATOM 0 HZ PHE A 54 1.588 4.246 -3.405 1.00 0.37 H new ATOM 805 N ASP A 55 9.105 1.970 -6.212 1.00 0.36 N ATOM 806 CA ASP A 55 10.512 1.473 -6.282 1.00 0.44 C ATOM 807 C ASP A 55 10.896 0.795 -4.997 1.00 0.46 C ATOM 808 O ASP A 55 11.944 1.078 -4.402 1.00 0.77 O ATOM 809 CB ASP A 55 11.538 2.572 -6.601 1.00 0.53 C ATOM 810 CG ASP A 55 11.524 3.023 -8.025 1.00 1.14 C ATOM 811 OD1 ASP A 55 11.951 2.260 -8.914 1.00 1.23 O ATOM 812 OD2 ASP A 55 11.091 4.143 -8.297 1.00 1.95 O ATOM 0 H ASP A 55 8.455 1.452 -6.803 1.00 0.36 H new ATOM 0 HA ASP A 55 10.534 0.763 -7.109 1.00 0.44 H new ATOM 0 HB2 ASP A 55 11.347 3.431 -5.957 1.00 0.53 H new ATOM 0 HB3 ASP A 55 12.535 2.206 -6.357 1.00 0.53 H new ATOM 817 N VAL A 56 10.056 -0.099 -4.577 1.00 0.35 N ATOM 818 CA VAL A 56 10.258 -0.834 -3.365 1.00 0.40 C ATOM 819 C VAL A 56 9.675 -2.216 -3.506 1.00 0.52 C ATOM 820 O VAL A 56 8.472 -2.392 -3.593 1.00 1.14 O ATOM 821 CB VAL A 56 9.660 -0.095 -2.128 1.00 0.55 C ATOM 822 CG1 VAL A 56 8.223 0.312 -2.357 1.00 1.00 C ATOM 823 CG2 VAL A 56 9.773 -0.944 -0.872 1.00 1.37 C ATOM 0 H VAL A 56 9.198 -0.343 -5.072 1.00 0.35 H new ATOM 0 HA VAL A 56 11.331 -0.916 -3.192 1.00 0.40 H new ATOM 0 HB VAL A 56 10.247 0.813 -1.987 1.00 0.55 H new ATOM 0 HG11 VAL A 56 7.844 0.823 -1.472 1.00 1.00 H new ATOM 0 HG12 VAL A 56 8.167 0.982 -3.215 1.00 1.00 H new ATOM 0 HG13 VAL A 56 7.620 -0.575 -2.549 1.00 1.00 H new ATOM 0 HG21 VAL A 56 9.348 -0.402 -0.027 1.00 1.37 H new ATOM 0 HG22 VAL A 56 9.230 -1.878 -1.014 1.00 1.37 H new ATOM 0 HG23 VAL A 56 10.822 -1.161 -0.673 1.00 1.37 H new ATOM 833 N LYS A 57 10.534 -3.172 -3.633 1.00 0.41 N ATOM 834 CA LYS A 57 10.096 -4.530 -3.717 1.00 0.40 C ATOM 835 C LYS A 57 9.622 -4.991 -2.353 1.00 0.45 C ATOM 836 O LYS A 57 10.293 -4.765 -1.309 1.00 0.67 O ATOM 837 CB LYS A 57 11.154 -5.466 -4.317 1.00 0.57 C ATOM 838 CG LYS A 57 12.493 -5.473 -3.612 1.00 1.30 C ATOM 839 CD LYS A 57 13.397 -6.517 -4.219 1.00 1.77 C ATOM 840 CE LYS A 57 14.775 -6.485 -3.605 1.00 2.45 C ATOM 841 NZ LYS A 57 15.617 -7.580 -4.106 1.00 3.34 N ATOM 0 H LYS A 57 11.544 -3.041 -3.681 1.00 0.41 H new ATOM 0 HA LYS A 57 9.258 -4.574 -4.413 1.00 0.40 H new ATOM 0 HB2 LYS A 57 10.758 -6.481 -4.317 1.00 0.57 H new ATOM 0 HB3 LYS A 57 11.313 -5.186 -5.358 1.00 0.57 H new ATOM 0 HG2 LYS A 57 12.958 -4.490 -3.689 1.00 1.30 H new ATOM 0 HG3 LYS A 57 12.352 -5.677 -2.550 1.00 1.30 H new ATOM 0 HD2 LYS A 57 12.958 -7.505 -4.078 1.00 1.77 H new ATOM 0 HD3 LYS A 57 13.473 -6.352 -5.294 1.00 1.77 H new ATOM 0 HE2 LYS A 57 15.250 -5.529 -3.826 1.00 2.45 H new ATOM 0 HE3 LYS A 57 14.692 -6.556 -2.520 1.00 2.45 H new ATOM 0 HZ1 LYS A 57 16.556 -7.526 -3.663 1.00 3.34 H new ATOM 0 HZ2 LYS A 57 15.175 -8.492 -3.873 1.00 3.34 H new ATOM 0 HZ3 LYS A 57 15.716 -7.497 -5.138 1.00 3.34 H new ATOM 855 N ILE A 58 8.476 -5.578 -2.349 1.00 0.36 N ATOM 856 CA ILE A 58 7.817 -5.994 -1.159 1.00 0.42 C ATOM 857 C ILE A 58 7.504 -7.472 -1.278 1.00 0.46 C ATOM 858 O ILE A 58 6.540 -7.859 -1.958 1.00 0.52 O ATOM 859 CB ILE A 58 6.496 -5.197 -0.946 1.00 0.47 C ATOM 860 CG1 ILE A 58 6.773 -3.679 -0.985 1.00 0.48 C ATOM 861 CG2 ILE A 58 5.838 -5.593 0.379 1.00 0.55 C ATOM 862 CD1 ILE A 58 5.540 -2.810 -0.942 1.00 0.57 C ATOM 0 H ILE A 58 7.955 -5.789 -3.200 1.00 0.36 H new ATOM 0 HA ILE A 58 8.467 -5.806 -0.304 1.00 0.42 H new ATOM 0 HB ILE A 58 5.808 -5.442 -1.755 1.00 0.47 H new ATOM 0 HG12 ILE A 58 7.413 -3.419 -0.142 1.00 0.48 H new ATOM 0 HG13 ILE A 58 7.331 -3.449 -1.892 1.00 0.48 H new ATOM 0 HG21 ILE A 58 4.916 -5.026 0.511 1.00 0.55 H new ATOM 0 HG22 ILE A 58 5.610 -6.659 0.368 1.00 0.55 H new ATOM 0 HG23 ILE A 58 6.519 -5.376 1.202 1.00 0.55 H new ATOM 0 HD11 ILE A 58 5.833 -1.761 -0.974 1.00 0.57 H new ATOM 0 HD12 ILE A 58 4.906 -3.036 -1.799 1.00 0.57 H new ATOM 0 HD13 ILE A 58 4.989 -3.005 -0.022 1.00 0.57 H new ATOM 874 N PRO A 59 8.353 -8.325 -0.691 1.00 0.47 N ATOM 875 CA PRO A 59 8.135 -9.760 -0.687 1.00 0.53 C ATOM 876 C PRO A 59 6.858 -10.100 0.059 1.00 0.53 C ATOM 877 O PRO A 59 6.402 -9.325 0.924 1.00 0.46 O ATOM 878 CB PRO A 59 9.356 -10.314 0.064 1.00 0.59 C ATOM 879 CG PRO A 59 10.371 -9.240 -0.024 1.00 0.63 C ATOM 880 CD PRO A 59 9.600 -7.962 -0.009 1.00 0.50 C ATOM 0 HA PRO A 59 8.029 -10.174 -1.690 1.00 0.53 H new ATOM 0 HB2 PRO A 59 9.112 -10.544 1.101 1.00 0.59 H new ATOM 0 HB3 PRO A 59 9.716 -11.237 -0.391 1.00 0.59 H new ATOM 0 HG2 PRO A 59 11.067 -9.288 0.813 1.00 0.63 H new ATOM 0 HG3 PRO A 59 10.962 -9.332 -0.936 1.00 0.63 H new ATOM 0 HD2 PRO A 59 9.418 -7.612 1.007 1.00 0.50 H new ATOM 0 HD3 PRO A 59 10.129 -7.165 -0.531 1.00 0.50 H new ATOM 888 N ASP A 60 6.296 -11.235 -0.254 1.00 0.68 N ATOM 889 CA ASP A 60 5.046 -11.690 0.343 1.00 0.77 C ATOM 890 C ASP A 60 5.156 -11.773 1.868 1.00 0.70 C ATOM 891 O ASP A 60 4.233 -11.396 2.602 1.00 0.69 O ATOM 892 CB ASP A 60 4.648 -13.039 -0.231 1.00 1.08 C ATOM 893 CG ASP A 60 3.320 -13.487 0.280 1.00 1.50 C ATOM 894 OD1 ASP A 60 2.289 -13.057 -0.270 1.00 1.84 O ATOM 895 OD2 ASP A 60 3.269 -14.286 1.248 1.00 2.30 O ATOM 0 H ASP A 60 6.687 -11.885 -0.936 1.00 0.68 H new ATOM 0 HA ASP A 60 4.273 -10.960 0.101 1.00 0.77 H new ATOM 0 HB2 ASP A 60 4.617 -12.977 -1.319 1.00 1.08 H new ATOM 0 HB3 ASP A 60 5.405 -13.781 0.024 1.00 1.08 H new ATOM 900 N ASP A 61 6.302 -12.216 2.328 1.00 0.75 N ATOM 901 CA ASP A 61 6.595 -12.299 3.756 1.00 0.85 C ATOM 902 C ASP A 61 6.562 -10.913 4.419 1.00 0.71 C ATOM 903 O ASP A 61 6.078 -10.757 5.549 1.00 0.79 O ATOM 904 CB ASP A 61 7.949 -12.966 3.968 1.00 1.13 C ATOM 905 CG ASP A 61 8.405 -12.941 5.398 1.00 1.80 C ATOM 906 OD1 ASP A 61 7.876 -13.716 6.217 1.00 2.31 O ATOM 907 OD2 ASP A 61 9.300 -12.134 5.730 1.00 2.38 O ATOM 0 H ASP A 61 7.065 -12.532 1.729 1.00 0.75 H new ATOM 0 HA ASP A 61 5.822 -12.904 4.229 1.00 0.85 H new ATOM 0 HB2 ASP A 61 7.894 -14.001 3.629 1.00 1.13 H new ATOM 0 HB3 ASP A 61 8.693 -12.467 3.348 1.00 1.13 H new ATOM 912 N ASP A 62 7.028 -9.914 3.691 1.00 0.60 N ATOM 913 CA ASP A 62 7.061 -8.545 4.194 1.00 0.62 C ATOM 914 C ASP A 62 5.718 -7.857 4.086 1.00 0.51 C ATOM 915 O ASP A 62 5.381 -7.032 4.931 1.00 0.61 O ATOM 916 CB ASP A 62 8.145 -7.689 3.519 1.00 0.74 C ATOM 917 CG ASP A 62 9.491 -7.765 4.210 1.00 0.82 C ATOM 918 OD1 ASP A 62 9.686 -7.048 5.218 1.00 1.17 O ATOM 919 OD2 ASP A 62 10.380 -8.520 3.752 1.00 1.52 O ATOM 0 H ASP A 62 7.391 -10.022 2.744 1.00 0.60 H new ATOM 0 HA ASP A 62 7.314 -8.635 5.250 1.00 0.62 H new ATOM 0 HB2 ASP A 62 8.258 -8.010 2.484 1.00 0.74 H new ATOM 0 HB3 ASP A 62 7.815 -6.650 3.496 1.00 0.74 H new ATOM 924 N VAL A 63 4.943 -8.187 3.059 1.00 0.43 N ATOM 925 CA VAL A 63 3.630 -7.566 2.880 1.00 0.46 C ATOM 926 C VAL A 63 2.674 -8.036 3.956 1.00 0.46 C ATOM 927 O VAL A 63 1.991 -7.243 4.582 1.00 0.55 O ATOM 928 CB VAL A 63 3.037 -7.797 1.448 1.00 0.53 C ATOM 929 CG1 VAL A 63 2.605 -9.220 1.147 1.00 0.79 C ATOM 930 CG2 VAL A 63 1.962 -6.792 1.107 1.00 0.73 C ATOM 0 H VAL A 63 5.194 -8.871 2.345 1.00 0.43 H new ATOM 0 HA VAL A 63 3.767 -6.489 2.979 1.00 0.46 H new ATOM 0 HB VAL A 63 3.881 -7.626 0.779 1.00 0.53 H new ATOM 0 HG11 VAL A 63 2.210 -9.273 0.133 1.00 0.79 H new ATOM 0 HG12 VAL A 63 3.462 -9.887 1.238 1.00 0.79 H new ATOM 0 HG13 VAL A 63 1.833 -9.523 1.854 1.00 0.79 H new ATOM 0 HG21 VAL A 63 1.581 -6.992 0.105 1.00 0.73 H new ATOM 0 HG22 VAL A 63 1.148 -6.872 1.827 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.380 -5.786 1.142 1.00 0.73 H new ATOM 940 N LYS A 64 2.687 -9.324 4.192 1.00 0.46 N ATOM 941 CA LYS A 64 1.855 -9.945 5.247 1.00 0.55 C ATOM 942 C LYS A 64 2.250 -9.486 6.652 1.00 0.54 C ATOM 943 O LYS A 64 1.517 -9.712 7.611 1.00 0.63 O ATOM 944 CB LYS A 64 1.900 -11.477 5.204 1.00 0.68 C ATOM 945 CG LYS A 64 1.124 -12.136 4.076 1.00 0.77 C ATOM 946 CD LYS A 64 1.188 -13.649 4.235 1.00 0.99 C ATOM 947 CE LYS A 64 0.313 -14.393 3.237 1.00 1.17 C ATOM 948 NZ LYS A 64 0.682 -14.116 1.848 1.00 1.24 N ATOM 0 H LYS A 64 3.264 -9.987 3.673 1.00 0.46 H new ATOM 0 HA LYS A 64 0.839 -9.611 5.035 1.00 0.55 H new ATOM 0 HB2 LYS A 64 2.942 -11.788 5.131 1.00 0.68 H new ATOM 0 HB3 LYS A 64 1.519 -11.858 6.151 1.00 0.68 H new ATOM 0 HG2 LYS A 64 0.087 -11.801 4.089 1.00 0.77 H new ATOM 0 HG3 LYS A 64 1.541 -11.842 3.113 1.00 0.77 H new ATOM 0 HD2 LYS A 64 2.221 -13.977 4.118 1.00 0.99 H new ATOM 0 HD3 LYS A 64 0.881 -13.915 5.247 1.00 0.99 H new ATOM 0 HE2 LYS A 64 0.388 -15.465 3.422 1.00 1.17 H new ATOM 0 HE3 LYS A 64 -0.729 -14.114 3.395 1.00 1.17 H new ATOM 0 HZ1 LYS A 64 -0.024 -14.536 1.211 1.00 1.24 H new ATOM 0 HZ2 LYS A 64 0.717 -13.088 1.697 1.00 1.24 H new ATOM 0 HZ3 LYS A 64 1.616 -14.527 1.648 1.00 1.24 H new ATOM 962 N ASN A 65 3.395 -8.854 6.770 1.00 0.50 N ATOM 963 CA ASN A 65 3.886 -8.398 8.063 1.00 0.56 C ATOM 964 C ASN A 65 3.258 -7.054 8.428 1.00 0.52 C ATOM 965 O ASN A 65 3.193 -6.678 9.601 1.00 0.65 O ATOM 966 CB ASN A 65 5.418 -8.261 8.038 1.00 0.64 C ATOM 967 CG ASN A 65 6.020 -8.017 9.418 1.00 1.32 C ATOM 968 OD1 ASN A 65 6.167 -6.874 9.871 1.00 1.95 O ATOM 969 ND2 ASN A 65 6.385 -9.088 10.084 1.00 2.07 N ATOM 0 H ASN A 65 4.011 -8.640 5.986 1.00 0.50 H new ATOM 0 HA ASN A 65 3.607 -9.138 8.813 1.00 0.56 H new ATOM 0 HB2 ASN A 65 5.851 -9.167 7.615 1.00 0.64 H new ATOM 0 HB3 ASN A 65 5.692 -7.438 7.378 1.00 0.64 H new ATOM 0 HD21 ASN A 65 6.806 -8.995 11.008 1.00 2.07 H new ATOM 0 HD22 ASN A 65 6.247 -10.013 9.677 1.00 2.07 H new ATOM 976 N LEU A 66 2.748 -6.365 7.435 1.00 0.43 N ATOM 977 CA LEU A 66 2.223 -5.036 7.623 1.00 0.43 C ATOM 978 C LEU A 66 0.713 -5.087 7.830 1.00 0.43 C ATOM 979 O LEU A 66 0.115 -6.165 7.753 1.00 0.47 O ATOM 980 CB LEU A 66 2.594 -4.182 6.421 1.00 0.44 C ATOM 981 CG LEU A 66 4.095 -4.068 6.139 1.00 0.50 C ATOM 982 CD1 LEU A 66 4.329 -3.329 4.851 1.00 0.57 C ATOM 983 CD2 LEU A 66 4.817 -3.375 7.287 1.00 0.60 C ATOM 0 H LEU A 66 2.686 -6.710 6.477 1.00 0.43 H new ATOM 0 HA LEU A 66 2.658 -4.588 8.517 1.00 0.43 H new ATOM 0 HB2 LEU A 66 2.105 -4.594 5.538 1.00 0.44 H new ATOM 0 HB3 LEU A 66 2.192 -3.180 6.570 1.00 0.44 H new ATOM 0 HG LEU A 66 4.500 -5.076 6.045 1.00 0.50 H new ATOM 0 HD11 LEU A 66 5.400 -3.255 4.663 1.00 0.57 H new ATOM 0 HD12 LEU A 66 3.853 -3.867 4.031 1.00 0.57 H new ATOM 0 HD13 LEU A 66 3.904 -2.328 4.923 1.00 0.57 H new ATOM 0 HD21 LEU A 66 5.881 -3.308 7.060 1.00 0.60 H new ATOM 0 HD22 LEU A 66 4.410 -2.373 7.420 1.00 0.60 H new ATOM 0 HD23 LEU A 66 4.677 -3.948 8.204 1.00 0.60 H new ATOM 995 N LYS A 67 0.107 -3.956 8.126 1.00 0.45 N ATOM 996 CA LYS A 67 -1.331 -3.911 8.365 1.00 0.50 C ATOM 997 C LYS A 67 -2.011 -2.631 7.842 1.00 0.43 C ATOM 998 O LYS A 67 -2.931 -2.699 7.030 1.00 0.52 O ATOM 999 CB LYS A 67 -1.632 -4.125 9.855 1.00 0.64 C ATOM 1000 CG LYS A 67 -0.872 -3.185 10.783 1.00 0.85 C ATOM 1001 CD LYS A 67 -1.174 -3.415 12.270 1.00 0.88 C ATOM 1002 CE LYS A 67 -0.640 -4.747 12.823 1.00 1.86 C ATOM 1003 NZ LYS A 67 -1.349 -5.945 12.316 1.00 2.69 N ATOM 0 H LYS A 67 0.580 -3.056 8.208 1.00 0.45 H new ATOM 0 HA LYS A 67 -1.762 -4.728 7.787 1.00 0.50 H new ATOM 0 HB2 LYS A 67 -2.702 -3.996 10.021 1.00 0.64 H new ATOM 0 HB3 LYS A 67 -1.390 -5.154 10.120 1.00 0.64 H new ATOM 0 HG2 LYS A 67 0.198 -3.308 10.615 1.00 0.85 H new ATOM 0 HG3 LYS A 67 -1.119 -2.155 10.525 1.00 0.85 H new ATOM 0 HD2 LYS A 67 -0.744 -2.596 12.847 1.00 0.88 H new ATOM 0 HD3 LYS A 67 -2.253 -3.379 12.420 1.00 0.88 H new ATOM 0 HE2 LYS A 67 0.418 -4.833 12.574 1.00 1.86 H new ATOM 0 HE3 LYS A 67 -0.711 -4.730 13.911 1.00 1.86 H new ATOM 0 HZ1 LYS A 67 -1.488 -6.621 13.094 1.00 2.69 H new ATOM 0 HZ2 LYS A 67 -2.274 -5.664 11.932 1.00 2.69 H new ATOM 0 HZ3 LYS A 67 -0.784 -6.392 11.566 1.00 2.69 H new ATOM 1017 N THR A 68 -1.581 -1.475 8.305 1.00 0.37 N ATOM 1018 CA THR A 68 -2.216 -0.252 7.899 1.00 0.35 C ATOM 1019 C THR A 68 -1.403 0.401 6.801 1.00 0.32 C ATOM 1020 O THR A 68 -0.377 -0.139 6.378 1.00 0.33 O ATOM 1021 CB THR A 68 -2.371 0.743 9.083 1.00 0.38 C ATOM 1022 OG1 THR A 68 -1.079 1.113 9.563 1.00 0.36 O ATOM 1023 CG2 THR A 68 -3.159 0.129 10.229 1.00 0.46 C ATOM 0 H THR A 68 -0.803 -1.363 8.955 1.00 0.37 H new ATOM 0 HA THR A 68 -3.213 -0.502 7.537 1.00 0.35 H new ATOM 0 HB THR A 68 -2.912 1.616 8.718 1.00 0.38 H new ATOM 0 HG1 THR A 68 -1.175 1.742 10.309 1.00 0.36 H new ATOM 0 HG21 THR A 68 -3.247 0.853 11.039 1.00 0.46 H new ATOM 0 HG22 THR A 68 -4.154 -0.148 9.879 1.00 0.46 H new ATOM 0 HG23 THR A 68 -2.642 -0.759 10.591 1.00 0.46 H new ATOM 1031 N VAL A 69 -1.800 1.577 6.377 1.00 0.33 N ATOM 1032 CA VAL A 69 -1.033 2.271 5.380 1.00 0.33 C ATOM 1033 C VAL A 69 0.093 3.045 6.045 1.00 0.34 C ATOM 1034 O VAL A 69 1.129 3.249 5.452 1.00 0.36 O ATOM 1035 CB VAL A 69 -1.880 3.193 4.451 1.00 0.39 C ATOM 1036 CG1 VAL A 69 -2.925 2.387 3.693 1.00 0.66 C ATOM 1037 CG2 VAL A 69 -2.545 4.313 5.227 1.00 0.56 C ATOM 0 H VAL A 69 -2.635 2.064 6.702 1.00 0.33 H new ATOM 0 HA VAL A 69 -0.618 1.509 4.719 1.00 0.33 H new ATOM 0 HB VAL A 69 -1.195 3.643 3.733 1.00 0.39 H new ATOM 0 HG11 VAL A 69 -3.503 3.052 3.052 1.00 0.66 H new ATOM 0 HG12 VAL A 69 -2.430 1.633 3.081 1.00 0.66 H new ATOM 0 HG13 VAL A 69 -3.592 1.897 4.403 1.00 0.66 H new ATOM 0 HG21 VAL A 69 -3.126 4.933 4.545 1.00 0.56 H new ATOM 0 HG22 VAL A 69 -3.205 3.889 5.984 1.00 0.56 H new ATOM 0 HG23 VAL A 69 -1.782 4.923 5.712 1.00 0.56 H new ATOM 1047 N GLY A 70 -0.102 3.384 7.327 1.00 0.36 N ATOM 1048 CA GLY A 70 0.915 4.109 8.080 1.00 0.38 C ATOM 1049 C GLY A 70 1.962 3.159 8.615 1.00 0.39 C ATOM 1050 O GLY A 70 3.085 3.543 8.954 1.00 0.46 O ATOM 0 H GLY A 70 -0.948 3.168 7.855 1.00 0.36 H new ATOM 0 HA2 GLY A 70 1.386 4.854 7.440 1.00 0.38 H new ATOM 0 HA3 GLY A 70 0.449 4.647 8.906 1.00 0.38 H new ATOM 1054 N ASP A 71 1.574 1.918 8.721 1.00 0.42 N ATOM 1055 CA ASP A 71 2.467 0.852 9.125 1.00 0.50 C ATOM 1056 C ASP A 71 3.330 0.442 7.939 1.00 0.49 C ATOM 1057 O ASP A 71 4.524 0.152 8.079 1.00 0.58 O ATOM 1058 CB ASP A 71 1.631 -0.330 9.631 1.00 0.62 C ATOM 1059 CG ASP A 71 2.414 -1.555 9.986 1.00 0.82 C ATOM 1060 OD1 ASP A 71 3.202 -1.523 10.939 1.00 1.00 O ATOM 1061 OD2 ASP A 71 2.204 -2.578 9.353 1.00 1.62 O ATOM 0 H ASP A 71 0.621 1.609 8.529 1.00 0.42 H new ATOM 0 HA ASP A 71 3.124 1.187 9.928 1.00 0.50 H new ATOM 0 HB2 ASP A 71 1.070 -0.009 10.509 1.00 0.62 H new ATOM 0 HB3 ASP A 71 0.901 -0.593 8.865 1.00 0.62 H new ATOM 1066 N ALA A 72 2.728 0.504 6.764 1.00 0.43 N ATOM 1067 CA ALA A 72 3.367 0.102 5.531 1.00 0.48 C ATOM 1068 C ALA A 72 4.358 1.135 5.011 1.00 0.44 C ATOM 1069 O ALA A 72 5.455 0.769 4.568 1.00 0.47 O ATOM 1070 CB ALA A 72 2.324 -0.196 4.473 1.00 0.51 C ATOM 0 H ALA A 72 1.772 0.839 6.642 1.00 0.43 H new ATOM 0 HA ALA A 72 3.937 -0.800 5.753 1.00 0.48 H new ATOM 0 HB1 ALA A 72 2.818 -0.498 3.550 1.00 0.51 H new ATOM 0 HB2 ALA A 72 1.676 -1.002 4.818 1.00 0.51 H new ATOM 0 HB3 ALA A 72 1.726 0.697 4.290 1.00 0.51 H new ATOM 1076 N THR A 73 3.982 2.414 5.073 1.00 0.40 N ATOM 1077 CA THR A 73 4.784 3.520 4.547 1.00 0.39 C ATOM 1078 C THR A 73 6.231 3.485 5.001 1.00 0.39 C ATOM 1079 O THR A 73 7.139 3.697 4.193 1.00 0.41 O ATOM 1080 CB THR A 73 4.155 4.849 4.945 1.00 0.37 C ATOM 1081 OG1 THR A 73 3.619 4.726 6.257 1.00 0.36 O ATOM 1082 CG2 THR A 73 3.067 5.247 3.979 1.00 0.46 C ATOM 0 H THR A 73 3.103 2.714 5.494 1.00 0.40 H new ATOM 0 HA THR A 73 4.792 3.409 3.463 1.00 0.39 H new ATOM 0 HB THR A 73 4.920 5.625 4.922 1.00 0.37 H new ATOM 0 HG1 THR A 73 3.212 5.576 6.525 1.00 0.36 H new ATOM 0 HG21 THR A 73 2.636 6.199 4.288 1.00 0.46 H new ATOM 0 HG22 THR A 73 3.488 5.347 2.978 1.00 0.46 H new ATOM 0 HG23 THR A 73 2.290 4.483 3.971 1.00 0.46 H new ATOM 1090 N LYS A 74 6.437 3.189 6.275 1.00 0.47 N ATOM 1091 CA LYS A 74 7.764 3.146 6.854 1.00 0.53 C ATOM 1092 C LYS A 74 8.644 2.093 6.165 1.00 0.48 C ATOM 1093 O LYS A 74 9.778 2.379 5.827 1.00 0.55 O ATOM 1094 CB LYS A 74 7.685 2.918 8.365 1.00 0.65 C ATOM 1095 CG LYS A 74 9.025 3.023 9.091 1.00 1.26 C ATOM 1096 CD LYS A 74 8.849 2.881 10.595 1.00 1.88 C ATOM 1097 CE LYS A 74 7.971 3.994 11.168 1.00 2.66 C ATOM 1098 NZ LYS A 74 7.683 3.788 12.601 1.00 3.54 N ATOM 0 H LYS A 74 5.688 2.973 6.933 1.00 0.47 H new ATOM 0 HA LYS A 74 8.238 4.113 6.687 1.00 0.53 H new ATOM 0 HB2 LYS A 74 6.995 3.645 8.794 1.00 0.65 H new ATOM 0 HB3 LYS A 74 7.262 1.930 8.549 1.00 0.65 H new ATOM 0 HG2 LYS A 74 9.700 2.249 8.727 1.00 1.26 H new ATOM 0 HG3 LYS A 74 9.489 3.983 8.866 1.00 1.26 H new ATOM 0 HD2 LYS A 74 8.402 1.913 10.819 1.00 1.88 H new ATOM 0 HD3 LYS A 74 9.825 2.901 11.079 1.00 1.88 H new ATOM 0 HE2 LYS A 74 8.468 4.954 11.032 1.00 2.66 H new ATOM 0 HE3 LYS A 74 7.034 4.039 10.613 1.00 2.66 H new ATOM 0 HZ1 LYS A 74 7.085 4.564 12.950 1.00 3.54 H new ATOM 0 HZ2 LYS A 74 7.185 2.884 12.729 1.00 3.54 H new ATOM 0 HZ3 LYS A 74 8.575 3.771 13.135 1.00 3.54 H new ATOM 1112 N TYR A 75 8.096 0.897 5.914 1.00 0.45 N ATOM 1113 CA TYR A 75 8.850 -0.152 5.214 1.00 0.44 C ATOM 1114 C TYR A 75 9.145 0.283 3.790 1.00 0.40 C ATOM 1115 O TYR A 75 10.270 0.129 3.296 1.00 0.48 O ATOM 1116 CB TYR A 75 8.096 -1.510 5.207 1.00 0.49 C ATOM 1117 CG TYR A 75 8.707 -2.537 4.244 1.00 0.50 C ATOM 1118 CD1 TYR A 75 9.917 -3.164 4.540 1.00 0.68 C ATOM 1119 CD2 TYR A 75 8.056 -2.913 3.075 1.00 0.52 C ATOM 1120 CE1 TYR A 75 10.449 -4.127 3.703 1.00 0.77 C ATOM 1121 CE2 TYR A 75 8.591 -3.873 2.231 1.00 0.61 C ATOM 1122 CZ TYR A 75 9.849 -4.330 2.436 1.00 0.69 C ATOM 1123 OH TYR A 75 10.311 -5.460 1.720 1.00 0.83 O ATOM 0 H TYR A 75 7.147 0.633 6.180 1.00 0.45 H new ATOM 0 HA TYR A 75 9.784 -0.299 5.756 1.00 0.44 H new ATOM 0 HB2 TYR A 75 8.096 -1.923 6.216 1.00 0.49 H new ATOM 0 HB3 TYR A 75 7.055 -1.339 4.932 1.00 0.49 H new ATOM 0 HD1 TYR A 75 10.448 -2.892 5.440 1.00 0.68 H new ATOM 0 HD2 TYR A 75 7.115 -2.448 2.820 1.00 0.52 H new ATOM 0 HE1 TYR A 75 11.304 -4.712 4.009 1.00 0.77 H new ATOM 0 HE2 TYR A 75 8.004 -4.257 1.409 1.00 0.61 H new ATOM 0 HH TYR A 75 10.312 -5.261 0.760 1.00 0.83 H new ATOM 1133 N ILE A 76 8.130 0.843 3.162 1.00 0.37 N ATOM 1134 CA ILE A 76 8.186 1.298 1.786 1.00 0.43 C ATOM 1135 C ILE A 76 9.294 2.331 1.595 1.00 0.52 C ATOM 1136 O ILE A 76 10.287 2.041 0.947 1.00 0.65 O ATOM 1137 CB ILE A 76 6.816 1.893 1.384 1.00 0.45 C ATOM 1138 CG1 ILE A 76 5.749 0.796 1.438 1.00 0.48 C ATOM 1139 CG2 ILE A 76 6.866 2.531 -0.006 1.00 0.59 C ATOM 1140 CD1 ILE A 76 4.354 1.300 1.210 1.00 0.55 C ATOM 0 H ILE A 76 7.224 0.998 3.603 1.00 0.37 H new ATOM 0 HA ILE A 76 8.412 0.447 1.144 1.00 0.43 H new ATOM 0 HB ILE A 76 6.560 2.682 2.091 1.00 0.45 H new ATOM 0 HG12 ILE A 76 5.980 0.040 0.688 1.00 0.48 H new ATOM 0 HG13 ILE A 76 5.794 0.305 2.410 1.00 0.48 H new ATOM 0 HG21 ILE A 76 5.886 2.938 -0.255 1.00 0.59 H new ATOM 0 HG22 ILE A 76 7.604 3.333 -0.012 1.00 0.59 H new ATOM 0 HG23 ILE A 76 7.143 1.777 -0.743 1.00 0.59 H new ATOM 0 HD11 ILE A 76 3.653 0.467 1.263 1.00 0.55 H new ATOM 0 HD12 ILE A 76 4.103 2.035 1.975 1.00 0.55 H new ATOM 0 HD13 ILE A 76 4.291 1.765 0.226 1.00 0.55 H new ATOM 1152 N LEU A 77 9.153 3.499 2.224 1.00 0.52 N ATOM 1153 CA LEU A 77 10.105 4.602 2.039 1.00 0.71 C ATOM 1154 C LEU A 77 11.518 4.255 2.485 1.00 0.78 C ATOM 1155 O LEU A 77 12.490 4.855 2.033 1.00 0.96 O ATOM 1156 CB LEU A 77 9.587 5.938 2.649 1.00 0.86 C ATOM 1157 CG LEU A 77 9.199 5.976 4.150 1.00 0.88 C ATOM 1158 CD1 LEU A 77 10.407 5.896 5.076 1.00 1.74 C ATOM 1159 CD2 LEU A 77 8.386 7.218 4.444 1.00 0.99 C ATOM 0 H LEU A 77 8.389 3.708 2.867 1.00 0.52 H new ATOM 0 HA LEU A 77 10.174 4.763 0.963 1.00 0.71 H new ATOM 0 HB2 LEU A 77 10.356 6.694 2.488 1.00 0.86 H new ATOM 0 HB3 LEU A 77 8.713 6.245 2.075 1.00 0.86 H new ATOM 0 HG LEU A 77 8.596 5.089 4.348 1.00 0.88 H new ATOM 0 HD11 LEU A 77 10.073 5.927 6.113 1.00 1.74 H new ATOM 0 HD12 LEU A 77 10.943 4.964 4.895 1.00 1.74 H new ATOM 0 HD13 LEU A 77 11.070 6.739 4.883 1.00 1.74 H new ATOM 0 HD21 LEU A 77 8.118 7.236 5.500 1.00 0.99 H new ATOM 0 HD22 LEU A 77 8.975 8.103 4.204 1.00 0.99 H new ATOM 0 HD23 LEU A 77 7.479 7.210 3.840 1.00 0.99 H new ATOM 1171 N ASP A 78 11.621 3.283 3.353 1.00 0.71 N ATOM 1172 CA ASP A 78 12.919 2.834 3.851 1.00 0.84 C ATOM 1173 C ASP A 78 13.613 1.939 2.836 1.00 0.94 C ATOM 1174 O ASP A 78 14.832 1.955 2.702 1.00 1.09 O ATOM 1175 CB ASP A 78 12.745 2.075 5.172 1.00 0.91 C ATOM 1176 CG ASP A 78 14.018 1.432 5.680 1.00 1.15 C ATOM 1177 OD1 ASP A 78 14.293 0.274 5.321 1.00 1.26 O ATOM 1178 OD2 ASP A 78 14.742 2.052 6.471 1.00 1.32 O ATOM 0 H ASP A 78 10.824 2.777 3.739 1.00 0.71 H new ATOM 0 HA ASP A 78 13.538 3.715 4.018 1.00 0.84 H new ATOM 0 HB2 ASP A 78 12.370 2.764 5.929 1.00 0.91 H new ATOM 0 HB3 ASP A 78 11.987 1.303 5.039 1.00 0.91 H new ATOM 1183 N HIS A 79 12.831 1.192 2.093 1.00 0.95 N ATOM 1184 CA HIS A 79 13.384 0.194 1.191 1.00 1.20 C ATOM 1185 C HIS A 79 13.447 0.738 -0.238 1.00 1.33 C ATOM 1186 O HIS A 79 13.961 0.073 -1.136 1.00 1.91 O ATOM 1187 CB HIS A 79 12.502 -1.059 1.234 1.00 1.28 C ATOM 1188 CG HIS A 79 13.188 -2.350 0.893 1.00 1.67 C ATOM 1189 ND1 HIS A 79 13.272 -2.878 -0.381 1.00 2.09 N ATOM 1190 CD2 HIS A 79 13.780 -3.253 1.703 1.00 2.48 C ATOM 1191 CE1 HIS A 79 13.880 -4.049 -0.324 1.00 2.64 C ATOM 1192 NE2 HIS A 79 14.196 -4.292 0.926 1.00 2.89 N ATOM 0 H HIS A 79 11.813 1.251 2.091 1.00 0.95 H new ATOM 0 HA HIS A 79 14.397 -0.054 1.507 1.00 1.20 H new ATOM 0 HB2 HIS A 79 12.077 -1.148 2.234 1.00 1.28 H new ATOM 0 HB3 HIS A 79 11.669 -0.918 0.545 1.00 1.28 H new ATOM 0 HD2 HIS A 79 13.902 -3.167 2.773 1.00 2.48 H new ATOM 0 HE1 HIS A 79 14.083 -4.697 -1.164 1.00 2.64 H new ATOM 0 HE2 HIS A 79 14.677 -5.126 1.263 1.00 2.89 H new ATOM 1201 N GLN A 80 12.914 1.931 -0.431 1.00 0.98 N ATOM 1202 CA GLN A 80 12.865 2.575 -1.743 1.00 1.13 C ATOM 1203 C GLN A 80 14.213 2.938 -2.279 1.00 1.30 C ATOM 1204 O GLN A 80 15.107 3.364 -1.528 1.00 1.51 O ATOM 1205 CB GLN A 80 11.999 3.817 -1.731 1.00 1.35 C ATOM 1206 CG GLN A 80 10.537 3.535 -1.690 1.00 1.44 C ATOM 1207 CD GLN A 80 9.693 4.774 -1.577 1.00 1.52 C ATOM 1208 OE1 GLN A 80 8.599 4.812 -2.077 1.00 2.23 O ATOM 1209 NE2 GLN A 80 10.192 5.804 -0.932 1.00 1.50 N ATOM 0 H GLN A 80 12.500 2.487 0.317 1.00 0.98 H new ATOM 0 HA GLN A 80 12.428 1.825 -2.402 1.00 1.13 H new ATOM 0 HB2 GLN A 80 12.266 4.425 -0.867 1.00 1.35 H new ATOM 0 HB3 GLN A 80 12.220 4.410 -2.619 1.00 1.35 H new ATOM 0 HG2 GLN A 80 10.254 2.992 -2.592 1.00 1.44 H new ATOM 0 HG3 GLN A 80 10.324 2.881 -0.844 1.00 1.44 H new ATOM 0 HE21 GLN A 80 11.122 5.744 -0.518 1.00 1.50 H new ATOM 0 HE22 GLN A 80 9.649 6.663 -0.845 1.00 1.50 H new ATOM 1218 N ALA A 81 14.340 2.754 -3.576 1.00 1.65 N ATOM 1219 CA ALA A 81 15.492 3.111 -4.352 1.00 2.08 C ATOM 1220 C ALA A 81 15.176 2.825 -5.798 1.00 2.73 C ATOM 1221 O ALA A 81 14.773 3.746 -6.506 1.00 3.38 O ATOM 1222 CB ALA A 81 16.723 2.347 -3.914 1.00 2.49 C ATOM 1223 OXT ALA A 81 15.247 1.647 -6.209 1.00 3.20 O ATOM 0 H ALA A 81 13.602 2.330 -4.138 1.00 1.65 H new ATOM 0 HA ALA A 81 15.716 4.168 -4.208 1.00 2.08 H new ATOM 0 HB1 ALA A 81 17.574 2.646 -4.526 1.00 2.49 H new ATOM 0 HB2 ALA A 81 16.934 2.566 -2.867 1.00 2.49 H new ATOM 0 HB3 ALA A 81 16.549 1.278 -4.032 1.00 2.49 H new TER 1229 ALA A 81 HETATM 1230 P24 SXO A 101 -7.966 -9.957 3.916 1.00 1.38 P HETATM 1231 O26 SXO A 101 -7.249 -9.061 4.836 1.00 1.59 O HETATM 1232 O23 SXO A 101 -9.445 -10.037 3.969 1.00 1.70 O HETATM 1233 O27 SXO A 101 -7.404 -11.406 4.125 1.00 1.28 O HETATM 1234 C28 SXO A 101 -5.949 -11.594 3.979 1.00 1.09 C HETATM 1235 C29 SXO A 101 -5.543 -13.033 4.243 1.00 1.13 C HETATM 1236 C30 SXO A 101 -5.961 -13.310 5.635 1.00 1.57 C HETATM 1237 C31 SXO A 101 -6.263 -13.965 3.283 1.00 1.26 C HETATM 1238 C32 SXO A 101 -3.973 -13.257 4.141 1.00 1.44 C HETATM 1239 O33 SXO A 101 -3.661 -14.638 4.316 1.00 1.99 O HETATM 1240 C34 SXO A 101 -3.386 -12.864 2.794 1.00 1.35 C HETATM 1241 O35 SXO A 101 -2.848 -13.731 2.100 1.00 1.90 O HETATM 1242 N36 SXO A 101 -3.473 -11.610 2.445 1.00 1.15 N HETATM 1243 C37 SXO A 101 -2.970 -11.053 1.210 1.00 1.21 C HETATM 1244 C38 SXO A 101 -2.238 -9.729 1.425 1.00 1.09 C HETATM 1245 C39 SXO A 101 -3.105 -8.634 2.013 1.00 0.89 C HETATM 1246 O40 SXO A 101 -3.687 -7.834 1.315 1.00 1.31 O HETATM 1247 N41 SXO A 101 -3.147 -8.608 3.318 1.00 0.78 N HETATM 1248 C42 SXO A 101 -3.886 -7.634 4.099 1.00 0.93 C HETATM 1249 C43 SXO A 101 -3.339 -7.595 5.481 1.00 1.09 C HETATM 1250 S1 SXO A 101 -1.644 -7.232 5.408 1.00 1.27 S HETATM 1251 C1 SXO A 101 -1.715 -5.577 4.811 1.00 0.99 C HETATM 1252 O1 SXO A 101 -2.763 -4.930 4.636 1.00 1.87 O HETATM 1253 C2 SXO A 101 -0.356 -4.953 4.554 1.00 0.95 C HETATM 1254 C3 SXO A 101 -0.273 -4.142 3.277 1.00 0.75 C HETATM 1255 C4 SXO A 101 1.110 -3.522 3.112 1.00 0.78 C HETATM 1256 C5 SXO A 101 1.178 -2.553 1.934 1.00 0.90 C HETATM 1257 C6 SXO A 101 0.963 -3.242 0.596 1.00 0.83 C HETATM 1258 C7 SXO A 101 0.922 -2.246 -0.562 1.00 0.79 C HETATM 1259 C8 SXO A 101 2.232 -1.498 -0.659 1.00 0.83 C HETATM 0 HO33 SXO A 101 -3.286 -14.997 3.485 1.00 1.99 H new HETATM 0 HN41 SXO A 101 -2.624 -9.323 3.824 1.00 0.78 H new HETATM 0 HN36 SXO A 101 -3.932 -10.972 3.095 1.00 1.15 H new HETATM 0 H43A SXO A 101 -3.860 -6.841 6.071 1.00 1.09 H new HETATM 0 H42A SXO A 101 -3.811 -6.649 3.638 1.00 0.93 H new HETATM 0 H38A SXO A 101 -1.388 -9.899 2.085 1.00 1.09 H new HETATM 0 H37A SXO A 101 -2.293 -11.767 0.741 1.00 1.21 H new HETATM 0 H31B SXO A 101 -7.340 -13.867 3.420 1.00 1.26 H new HETATM 0 H31A SXO A 101 -6.002 -13.703 2.258 1.00 1.26 H new HETATM 0 H30B SXO A 101 -5.453 -12.622 6.311 1.00 1.57 H new HETATM 0 H30A SXO A 101 -7.039 -13.177 5.724 1.00 1.57 H new HETATM 0 H28A SXO A 101 -5.644 -11.308 2.973 1.00 1.09 H new HETATM 0 H8B SXO A 101 2.411 -0.956 0.270 1.00 0.83 H new HETATM 0 H8A SXO A 101 3.043 -2.206 -0.828 1.00 0.83 H new HETATM 0 H8 SXO A 101 2.187 -0.792 -1.488 1.00 0.83 H new HETATM 0 H7A SXO A 101 0.726 -2.772 -1.496 1.00 0.79 H new HETATM 0 H7 SXO A 101 0.103 -1.541 -0.415 1.00 0.79 H new HETATM 0 H6A SXO A 101 1.764 -3.962 0.426 1.00 0.83 H new HETATM 0 H6 SXO A 101 0.029 -3.804 0.624 1.00 0.83 H new HETATM 0 H5A SXO A 101 0.424 -1.776 2.064 1.00 0.90 H new HETATM 0 H5 SXO A 101 2.149 -2.058 1.931 1.00 0.90 H new HETATM 0 H4A SXO A 101 1.381 -2.996 4.027 1.00 0.78 H new HETATM 0 H43 SXO A 101 -3.498 -8.553 5.976 1.00 1.09 H new HETATM 0 H42 SXO A 101 -4.944 -7.896 4.122 1.00 0.93 H new HETATM 0 H4 SXO A 101 1.845 -4.314 2.970 1.00 0.78 H new HETATM 0 H3A SXO A 101 -0.494 -4.781 2.422 1.00 0.75 H new HETATM 0 H38 SXO A 101 -1.837 -9.388 0.470 1.00 1.09 H new HETATM 0 H37 SXO A 101 -3.799 -10.899 0.520 1.00 1.21 H new HETATM 0 H32 SXO A 101 -3.546 -12.624 4.919 1.00 1.44 H new HETATM 0 H31 SXO A 101 -5.964 -14.994 3.482 1.00 1.26 H new HETATM 0 H30 SXO A 101 -5.699 -14.335 5.896 1.00 1.57 H new HETATM 0 H3 SXO A 101 -1.028 -3.356 3.291 1.00 0.75 H new HETATM 0 H2A SXO A 101 -0.099 -4.310 5.396 1.00 0.95 H new HETATM 0 H28 SXO A 101 -5.425 -10.935 4.671 1.00 1.09 H new HETATM 0 H2 SXO A 101 0.393 -5.744 4.517 1.00 0.95 H new