USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 642 hydrogens (31 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+ -177:sc= 1.25 (180deg=1.17) USER MOD Single : A 3 THR OG1 : rot -95:sc= 1.12 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.717 F(o=-3.2!,f=-0.72) USER MOD Single : A 16 ASN :FLIP amide:sc= -1.39 F(o=-2.9,f=-1.4) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0.35 (180deg=0.207) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= 0.513 (180deg=0.175) USER MOD Single : A 31 SER OG : rot 71:sc= 1.24 USER MOD Single : A 33 THR OG1 : rot 63:sc= 1.21 USER MOD Single : A 42 SER OG : rot -93:sc= -0.762 USER MOD Single : A 43 MET CE :methyl 164:sc= -2.78! (180deg=-3.05!) USER MOD Single : A 57 LYS NZ :NH3+ -167:sc= -0.0275 (180deg=-0.329) USER MOD Single : A 64 LYS NZ :NH3+ 176:sc= 1.45 (180deg=1.44) USER MOD Single : A 65 ASN : amide:sc= 0.78 K(o=0.78,f=-0.82) USER MOD Single : A 67 LYS NZ :NH3+ 137:sc= 1.22 (180deg=1.01) USER MOD Single : A 68 THR OG1 : rot 180:sc= -1.82! USER MOD Single : A 73 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 74 LYS NZ :NH3+ 171:sc= 1.26 (180deg=0.932) USER MOD Single : A 75 TYR OH : rot -129:sc= 1.28 USER MOD Single : A 79 HIS : no HD1:sc= -0.136 X(o=-0.14,f=0.027) USER MOD Single : A 80 GLN : amide:sc= -3.52! C(o=-3.5!,f=-9.2!) USER MOD Single : A 101 SXH O33 : rot 111:sc= -0.719 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.802 -6.407 4.859 1.00 1.43 N ATOM 2 CA ALA A 1 13.343 -6.653 3.503 1.00 0.89 C ATOM 3 C ALA A 1 12.162 -7.611 3.497 1.00 0.84 C ATOM 4 O ALA A 1 12.307 -8.811 3.750 1.00 1.31 O ATOM 5 CB ALA A 1 14.474 -7.184 2.630 1.00 1.02 C ATOM 0 H1 ALA A 1 14.575 -5.712 4.843 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.015 -6.037 5.430 1.00 1.43 H new ATOM 0 H3 ALA A 1 14.145 -7.296 5.276 1.00 1.43 H new ATOM 0 HA ALA A 1 13.012 -5.703 3.084 1.00 0.89 H new ATOM 0 HB1 ALA A 1 14.103 -7.359 1.620 1.00 1.02 H new ATOM 0 HB2 ALA A 1 15.282 -6.453 2.598 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.847 -8.119 3.047 1.00 1.02 H new ATOM 13 N ALA A 2 10.992 -7.069 3.253 1.00 0.70 N ATOM 14 CA ALA A 2 9.777 -7.846 3.145 1.00 0.62 C ATOM 15 C ALA A 2 9.695 -8.488 1.757 1.00 0.65 C ATOM 16 O ALA A 2 10.588 -8.294 0.932 1.00 0.87 O ATOM 17 CB ALA A 2 8.568 -6.956 3.402 1.00 0.59 C ATOM 0 H ALA A 2 10.854 -6.067 3.122 1.00 0.70 H new ATOM 0 HA ALA A 2 9.785 -8.639 3.893 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.656 -7.548 3.319 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.635 -6.531 4.404 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.546 -6.151 2.667 1.00 0.59 H new ATOM 23 N THR A 3 8.637 -9.210 1.493 1.00 0.51 N ATOM 24 CA THR A 3 8.471 -9.907 0.252 1.00 0.54 C ATOM 25 C THR A 3 7.111 -9.547 -0.310 1.00 0.42 C ATOM 26 O THR A 3 6.467 -8.651 0.242 1.00 0.37 O ATOM 27 CB THR A 3 8.603 -11.439 0.447 1.00 0.64 C ATOM 28 OG1 THR A 3 7.725 -11.864 1.501 1.00 0.63 O ATOM 29 CG2 THR A 3 10.023 -11.825 0.809 1.00 0.82 C ATOM 0 H THR A 3 7.860 -9.329 2.143 1.00 0.51 H new ATOM 0 HA THR A 3 9.254 -9.610 -0.446 1.00 0.54 H new ATOM 0 HB THR A 3 8.336 -11.924 -0.492 1.00 0.64 H new ATOM 0 HG1 THR A 3 8.220 -11.895 2.346 1.00 0.63 H new ATOM 0 HG21 THR A 3 10.084 -12.905 0.939 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.698 -11.517 0.011 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.309 -11.331 1.737 1.00 0.82 H new ATOM 37 N GLN A 4 6.640 -10.256 -1.327 1.00 0.44 N ATOM 38 CA GLN A 4 5.367 -9.935 -1.968 1.00 0.42 C ATOM 39 C GLN A 4 4.233 -9.988 -0.963 1.00 0.38 C ATOM 40 O GLN A 4 3.562 -8.987 -0.733 1.00 0.38 O ATOM 41 CB GLN A 4 5.120 -10.851 -3.206 1.00 0.52 C ATOM 42 CG GLN A 4 3.841 -10.572 -4.046 1.00 0.66 C ATOM 43 CD GLN A 4 2.581 -11.287 -3.553 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.827 -10.654 -2.714 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 2.293 -12.409 -3.964 1.00 0.63 N flip ATOM 0 H GLN A 4 7.121 -11.061 -1.729 1.00 0.44 H new ATOM 0 HA GLN A 4 5.409 -8.912 -2.342 1.00 0.42 H new ATOM 0 HB2 GLN A 4 5.984 -10.769 -3.866 1.00 0.52 H new ATOM 0 HB3 GLN A 4 5.080 -11.884 -2.861 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.654 -9.498 -4.051 1.00 0.66 H new ATOM 0 HG3 GLN A 4 4.029 -10.868 -5.078 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.908 -12.883 -4.626 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.439 -12.866 -3.644 1.00 0.63 H new ATOM 54 N GLU A 5 4.071 -11.109 -0.307 1.00 0.40 N ATOM 55 CA GLU A 5 2.974 -11.275 0.624 1.00 0.46 C ATOM 56 C GLU A 5 3.194 -10.503 1.912 1.00 0.37 C ATOM 57 O GLU A 5 2.238 -10.125 2.570 1.00 0.37 O ATOM 58 CB GLU A 5 2.680 -12.742 0.906 1.00 0.63 C ATOM 59 CG GLU A 5 2.220 -13.507 -0.316 1.00 1.35 C ATOM 60 CD GLU A 5 1.790 -14.904 0.010 1.00 1.79 C ATOM 61 OE1 GLU A 5 0.653 -15.097 0.454 1.00 2.08 O ATOM 62 OE2 GLU A 5 2.576 -15.847 -0.185 1.00 2.43 O ATOM 0 H GLU A 5 4.681 -11.921 -0.397 1.00 0.40 H new ATOM 0 HA GLU A 5 2.094 -10.853 0.139 1.00 0.46 H new ATOM 0 HB2 GLU A 5 3.577 -13.215 1.305 1.00 0.63 H new ATOM 0 HB3 GLU A 5 1.914 -12.810 1.678 1.00 0.63 H new ATOM 0 HG2 GLU A 5 1.391 -12.975 -0.783 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.029 -13.540 -1.046 1.00 1.35 H new ATOM 69 N GLU A 6 4.447 -10.237 2.253 1.00 0.36 N ATOM 70 CA GLU A 6 4.738 -9.468 3.458 1.00 0.37 C ATOM 71 C GLU A 6 4.367 -8.011 3.275 1.00 0.29 C ATOM 72 O GLU A 6 3.792 -7.397 4.176 1.00 0.31 O ATOM 73 CB GLU A 6 6.175 -9.595 3.884 1.00 0.46 C ATOM 74 CG GLU A 6 6.558 -10.980 4.329 1.00 0.67 C ATOM 75 CD GLU A 6 8.000 -11.067 4.720 1.00 1.38 C ATOM 76 OE1 GLU A 6 8.334 -10.742 5.864 1.00 1.91 O ATOM 77 OE2 GLU A 6 8.824 -11.485 3.883 1.00 2.07 O ATOM 0 H GLU A 6 5.266 -10.535 1.724 1.00 0.36 H new ATOM 0 HA GLU A 6 4.125 -9.889 4.255 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.817 -9.300 3.054 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.365 -8.896 4.699 1.00 0.46 H new ATOM 0 HG2 GLU A 6 5.935 -11.274 5.174 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.358 -11.687 3.524 1.00 0.67 H new ATOM 84 N ILE A 7 4.711 -7.445 2.110 1.00 0.24 N ATOM 85 CA ILE A 7 4.289 -6.099 1.782 1.00 0.19 C ATOM 86 C ILE A 7 2.780 -6.052 1.725 1.00 0.17 C ATOM 87 O ILE A 7 2.162 -5.188 2.346 1.00 0.20 O ATOM 88 CB ILE A 7 4.870 -5.661 0.433 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.379 -5.637 0.525 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.339 -4.285 0.027 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.040 -5.413 -0.788 1.00 0.25 C ATOM 0 H ILE A 7 5.275 -7.902 1.393 1.00 0.24 H new ATOM 0 HA ILE A 7 4.654 -5.418 2.551 1.00 0.19 H new ATOM 0 HB ILE A 7 4.562 -6.374 -0.332 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.682 -4.851 1.217 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.727 -6.581 0.944 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.767 -3.999 -0.934 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.253 -4.324 -0.057 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.618 -3.550 0.782 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.122 -5.406 -0.654 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.764 -6.213 -1.475 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.719 -4.455 -1.198 1.00 0.25 H new ATOM 103 N VAL A 8 2.205 -7.003 1.003 1.00 0.15 N ATOM 104 CA VAL A 8 0.746 -7.091 0.848 1.00 0.15 C ATOM 105 C VAL A 8 0.048 -7.120 2.203 1.00 0.17 C ATOM 106 O VAL A 8 -0.752 -6.244 2.490 1.00 0.19 O ATOM 107 CB VAL A 8 0.319 -8.314 -0.012 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.194 -8.519 0.022 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.743 -8.084 -1.436 1.00 0.18 C ATOM 0 H VAL A 8 2.722 -7.731 0.510 1.00 0.15 H new ATOM 0 HA VAL A 8 0.433 -6.193 0.316 1.00 0.15 H new ATOM 0 HB VAL A 8 0.798 -9.203 0.398 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.458 -9.382 -0.589 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.515 -8.690 1.049 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.690 -7.631 -0.370 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.447 -8.937 -2.046 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.264 -7.182 -1.817 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.826 -7.965 -1.479 1.00 0.18 H new ATOM 119 N ALA A 9 0.379 -8.100 3.036 1.00 0.19 N ATOM 120 CA ALA A 9 -0.241 -8.248 4.353 1.00 0.22 C ATOM 121 C ALA A 9 0.000 -7.020 5.229 1.00 0.18 C ATOM 122 O ALA A 9 -0.860 -6.637 6.008 1.00 0.20 O ATOM 123 CB ALA A 9 0.262 -9.506 5.041 1.00 0.28 C ATOM 0 H ALA A 9 1.079 -8.811 2.823 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.317 -8.339 4.204 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.210 -9.599 6.019 1.00 0.28 H new ATOM 0 HB2 ALA A 9 0.014 -10.377 4.434 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.343 -9.446 5.164 1.00 0.28 H new ATOM 129 N GLY A 10 1.142 -6.378 5.035 1.00 0.17 N ATOM 130 CA GLY A 10 1.498 -5.223 5.797 1.00 0.17 C ATOM 131 C GLY A 10 0.645 -4.061 5.425 1.00 0.15 C ATOM 132 O GLY A 10 0.118 -3.390 6.278 1.00 0.18 O ATOM 0 H GLY A 10 1.838 -6.654 4.342 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.388 -5.435 6.860 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.547 -4.979 5.628 1.00 0.17 H new ATOM 136 N LEU A 11 0.490 -3.841 4.139 1.00 0.14 N ATOM 137 CA LEU A 11 -0.380 -2.792 3.643 1.00 0.14 C ATOM 138 C LEU A 11 -1.798 -3.112 4.042 1.00 0.13 C ATOM 139 O LEU A 11 -2.504 -2.269 4.583 1.00 0.15 O ATOM 140 CB LEU A 11 -0.300 -2.705 2.114 1.00 0.14 C ATOM 141 CG LEU A 11 1.058 -2.354 1.508 1.00 0.18 C ATOM 142 CD1 LEU A 11 0.984 -2.411 -0.008 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.500 -0.977 1.961 1.00 0.26 C ATOM 0 H LEU A 11 0.959 -4.378 3.410 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.067 -1.838 4.067 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.616 -3.664 1.703 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -1.023 -1.961 1.779 1.00 0.14 H new ATOM 0 HG LEU A 11 1.792 -3.083 1.852 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.957 -2.159 -0.430 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.702 -3.416 -0.321 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.239 -1.698 -0.363 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.469 -0.743 1.520 1.00 0.26 H new ATOM 0 HD22 LEU A 11 0.767 -0.236 1.641 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.582 -0.960 3.048 1.00 0.26 H new ATOM 155 N ALA A 12 -2.177 -4.360 3.813 1.00 0.12 N ATOM 156 CA ALA A 12 -3.504 -4.850 4.077 1.00 0.13 C ATOM 157 C ALA A 12 -3.925 -4.636 5.495 1.00 0.13 C ATOM 158 O ALA A 12 -4.999 -4.136 5.712 1.00 0.15 O ATOM 159 CB ALA A 12 -3.633 -6.304 3.726 1.00 0.14 C ATOM 0 H ALA A 12 -1.551 -5.068 3.430 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.169 -4.268 3.439 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.648 -6.641 3.938 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.419 -6.443 2.666 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.927 -6.885 4.318 1.00 0.14 H new ATOM 165 N GLU A 13 -3.082 -4.995 6.463 1.00 0.13 N ATOM 166 CA GLU A 13 -3.445 -4.839 7.871 1.00 0.18 C ATOM 167 C GLU A 13 -3.739 -3.400 8.215 1.00 0.18 C ATOM 168 O GLU A 13 -4.688 -3.118 8.948 1.00 0.27 O ATOM 169 CB GLU A 13 -2.417 -5.445 8.827 1.00 0.27 C ATOM 170 CG GLU A 13 -1.027 -4.882 8.696 1.00 0.28 C ATOM 171 CD GLU A 13 -0.099 -5.397 9.741 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.459 -6.489 9.591 1.00 0.76 O ATOM 173 OE2 GLU A 13 0.108 -4.709 10.743 1.00 0.66 O ATOM 0 H GLU A 13 -2.156 -5.390 6.302 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.363 -5.410 8.010 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.760 -5.295 9.851 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.376 -6.521 8.660 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.631 -5.128 7.711 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.072 -3.795 8.759 1.00 0.28 H new ATOM 180 N ILE A 14 -2.977 -2.506 7.633 1.00 0.13 N ATOM 181 CA ILE A 14 -3.174 -1.077 7.834 1.00 0.13 C ATOM 182 C ILE A 14 -4.514 -0.673 7.192 1.00 0.13 C ATOM 183 O ILE A 14 -5.343 0.016 7.797 1.00 0.17 O ATOM 184 CB ILE A 14 -2.025 -0.297 7.182 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.694 -0.822 7.702 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.160 1.174 7.535 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.489 -0.375 6.891 1.00 0.25 C ATOM 0 H ILE A 14 -2.205 -2.739 7.009 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.189 -0.848 8.900 1.00 0.13 H new ATOM 0 HB ILE A 14 -2.065 -0.422 6.100 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.562 -0.494 8.733 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.723 -1.912 7.716 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.346 1.735 7.075 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.114 1.551 7.166 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.116 1.294 8.618 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.402 -0.788 7.321 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.380 -0.726 5.865 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.545 0.714 6.898 1.00 0.25 H new ATOM 199 N VAL A 15 -4.706 -1.114 5.957 1.00 0.10 N ATOM 200 CA VAL A 15 -5.936 -0.943 5.217 1.00 0.11 C ATOM 201 C VAL A 15 -7.119 -1.465 6.024 1.00 0.12 C ATOM 202 O VAL A 15 -8.109 -0.782 6.134 1.00 0.17 O ATOM 203 CB VAL A 15 -5.863 -1.688 3.864 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.176 -1.635 3.141 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.804 -1.078 3.001 1.00 0.15 C ATOM 0 H VAL A 15 -3.987 -1.613 5.433 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.074 0.122 5.029 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.621 -2.730 4.071 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.092 -2.168 2.194 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.947 -2.103 3.753 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.445 -0.596 2.950 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.759 -1.609 2.050 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -5.041 -0.029 2.821 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.839 -1.151 3.503 1.00 0.15 H new ATOM 215 N ASN A 16 -6.987 -2.666 6.587 1.00 0.11 N ATOM 216 CA ASN A 16 -8.045 -3.292 7.423 1.00 0.15 C ATOM 217 C ASN A 16 -8.463 -2.335 8.535 1.00 0.19 C ATOM 218 O ASN A 16 -9.654 -2.193 8.841 1.00 0.27 O ATOM 219 CB ASN A 16 -7.579 -4.604 8.125 1.00 0.18 C ATOM 220 CG ASN A 16 -7.500 -5.902 7.313 1.00 0.32 C ATOM 221 OD1 ASN A 16 -7.023 -5.862 6.123 1.00 0.85 O flip ATOM 222 ND2 ASN A 16 -7.817 -6.971 7.830 1.00 0.15 N flip ATOM 0 H ASN A 16 -6.151 -3.242 6.485 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.862 -3.522 6.739 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.590 -4.418 8.543 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.251 -4.783 8.964 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -8.195 -6.987 8.777 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -7.702 -7.842 7.312 1.00 0.15 H new ATOM 229 N GLU A 17 -7.474 -1.677 9.112 1.00 0.21 N ATOM 230 CA GLU A 17 -7.675 -0.757 10.207 1.00 0.29 C ATOM 231 C GLU A 17 -8.357 0.542 9.766 1.00 0.27 C ATOM 232 O GLU A 17 -9.345 0.956 10.370 1.00 0.39 O ATOM 233 CB GLU A 17 -6.339 -0.455 10.903 1.00 0.40 C ATOM 234 CG GLU A 17 -5.708 -1.665 11.579 1.00 0.51 C ATOM 235 CD GLU A 17 -4.337 -1.381 12.144 1.00 1.42 C ATOM 236 OE1 GLU A 17 -4.238 -0.803 13.263 1.00 1.56 O ATOM 237 OE2 GLU A 17 -3.332 -1.750 11.515 1.00 2.35 O ATOM 0 H GLU A 17 -6.499 -1.770 8.827 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.347 -1.243 10.914 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.640 -0.056 10.168 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.497 0.324 11.649 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -6.361 -2.007 12.382 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.636 -2.479 10.858 1.00 0.51 H new ATOM 244 N ILE A 18 -7.867 1.178 8.715 1.00 0.21 N ATOM 245 CA ILE A 18 -8.431 2.486 8.369 1.00 0.22 C ATOM 246 C ILE A 18 -9.538 2.361 7.321 1.00 0.23 C ATOM 247 O ILE A 18 -10.681 2.741 7.562 1.00 0.28 O ATOM 248 CB ILE A 18 -7.369 3.382 7.708 1.00 0.21 C ATOM 249 CG1 ILE A 18 -5.982 3.178 8.297 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.780 4.843 7.871 1.00 0.28 C ATOM 251 CD1 ILE A 18 -4.914 3.889 7.520 1.00 0.27 C ATOM 0 H ILE A 18 -7.119 0.839 8.110 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.805 2.903 9.304 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.315 3.108 6.655 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -5.973 3.533 9.328 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.757 2.112 8.325 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.033 5.485 7.405 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.746 5.005 7.393 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -7.855 5.084 8.931 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -3.945 3.709 7.985 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.900 3.516 6.496 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.120 4.959 7.514 1.00 0.27 H new ATOM 263 N ALA A 19 -9.208 1.762 6.191 1.00 0.21 N ATOM 264 CA ALA A 19 -10.137 1.696 5.065 1.00 0.26 C ATOM 265 C ALA A 19 -11.160 0.618 5.259 1.00 0.26 C ATOM 266 O ALA A 19 -12.320 0.776 4.909 1.00 0.44 O ATOM 267 CB ALA A 19 -9.385 1.459 3.781 1.00 0.28 C ATOM 0 H ALA A 19 -8.307 1.314 6.024 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.657 2.652 5.010 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.089 1.412 2.950 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -8.682 2.275 3.615 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -8.839 0.518 3.848 1.00 0.28 H new ATOM 273 N GLY A 20 -10.719 -0.475 5.786 1.00 0.18 N ATOM 274 CA GLY A 20 -11.587 -1.555 6.040 1.00 0.22 C ATOM 275 C GLY A 20 -11.488 -2.652 5.015 1.00 0.18 C ATOM 276 O GLY A 20 -12.314 -3.555 5.031 1.00 0.27 O ATOM 0 H GLY A 20 -9.747 -0.636 6.049 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.365 -1.966 7.025 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.613 -1.188 6.071 1.00 0.22 H new ATOM 280 N ILE A 21 -10.501 -2.607 4.090 1.00 0.14 N ATOM 281 CA ILE A 21 -10.387 -3.709 3.174 1.00 0.15 C ATOM 282 C ILE A 21 -9.666 -4.837 3.851 1.00 0.16 C ATOM 283 O ILE A 21 -8.541 -4.643 4.286 1.00 0.17 O ATOM 284 CB ILE A 21 -9.652 -3.342 1.891 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.440 -2.287 1.167 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.486 -4.575 1.021 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.866 -2.683 0.953 1.00 0.25 C ATOM 0 H ILE A 21 -9.820 -1.856 3.978 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.398 -4.002 2.892 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.661 -2.954 2.126 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.406 -1.358 1.736 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.973 -2.087 0.203 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.960 -4.306 0.105 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.912 -5.327 1.562 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.467 -4.978 0.771 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.390 -1.886 0.426 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.905 -3.597 0.360 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.344 -2.856 1.917 1.00 0.25 H new ATOM 299 N PRO A 22 -10.304 -6.015 3.964 1.00 0.21 N ATOM 300 CA PRO A 22 -9.733 -7.170 4.655 1.00 0.24 C ATOM 301 C PRO A 22 -8.474 -7.724 3.953 1.00 0.21 C ATOM 302 O PRO A 22 -8.246 -7.474 2.759 1.00 0.21 O ATOM 303 CB PRO A 22 -10.868 -8.200 4.642 1.00 0.33 C ATOM 304 CG PRO A 22 -12.091 -7.451 4.275 1.00 0.33 C ATOM 305 CD PRO A 22 -11.638 -6.320 3.416 1.00 0.25 C ATOM 0 HA PRO A 22 -9.394 -6.912 5.658 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.666 -8.995 3.924 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.978 -8.673 5.618 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.794 -8.090 3.740 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.605 -7.085 5.163 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.589 -6.604 2.365 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.310 -5.464 3.485 1.00 0.25 H new ATOM 313 N VAL A 23 -7.670 -8.497 4.691 1.00 0.24 N ATOM 314 CA VAL A 23 -6.389 -9.016 4.179 1.00 0.29 C ATOM 315 C VAL A 23 -6.588 -10.045 3.067 1.00 0.35 C ATOM 316 O VAL A 23 -5.711 -10.254 2.220 1.00 0.51 O ATOM 317 CB VAL A 23 -5.474 -9.613 5.294 1.00 0.37 C ATOM 318 CG1 VAL A 23 -5.015 -8.538 6.263 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.191 -10.721 6.050 1.00 0.90 C ATOM 0 H VAL A 23 -7.881 -8.780 5.648 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.878 -8.146 3.766 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.596 -10.034 4.804 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.380 -8.985 7.028 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.452 -7.777 5.722 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.884 -8.079 6.736 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.532 -11.120 6.821 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.092 -10.321 6.514 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.463 -11.517 5.357 1.00 0.90 H new ATOM 329 N GLU A 24 -7.738 -10.663 3.062 1.00 0.37 N ATOM 330 CA GLU A 24 -8.094 -11.606 2.038 1.00 0.54 C ATOM 331 C GLU A 24 -8.447 -10.882 0.752 1.00 0.40 C ATOM 332 O GLU A 24 -8.166 -11.370 -0.342 1.00 0.46 O ATOM 333 CB GLU A 24 -9.243 -12.552 2.465 1.00 0.87 C ATOM 334 CG GLU A 24 -10.494 -11.865 3.014 1.00 1.32 C ATOM 335 CD GLU A 24 -10.427 -11.593 4.503 1.00 2.07 C ATOM 336 OE1 GLU A 24 -9.519 -10.886 4.961 1.00 2.99 O ATOM 337 OE2 GLU A 24 -11.264 -12.121 5.238 1.00 2.34 O ATOM 0 H GLU A 24 -8.457 -10.526 3.772 1.00 0.37 H new ATOM 0 HA GLU A 24 -7.220 -12.234 1.868 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -9.530 -13.157 1.605 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -8.863 -13.236 3.224 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -10.643 -10.923 2.486 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -11.363 -12.489 2.805 1.00 1.32 H new ATOM 344 N ASP A 25 -8.978 -9.694 0.891 1.00 0.30 N ATOM 345 CA ASP A 25 -9.421 -8.924 -0.252 1.00 0.25 C ATOM 346 C ASP A 25 -8.212 -8.247 -0.909 1.00 0.20 C ATOM 347 O ASP A 25 -8.067 -8.274 -2.127 1.00 0.20 O ATOM 348 CB ASP A 25 -10.498 -7.914 0.184 1.00 0.31 C ATOM 349 CG ASP A 25 -11.305 -7.332 -0.967 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.835 -8.107 -1.785 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.509 -6.106 -1.019 1.00 0.53 O ATOM 0 H ASP A 25 -9.116 -9.233 1.790 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.877 -9.577 -0.996 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -11.179 -8.403 0.880 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -10.019 -7.099 0.726 1.00 0.31 H new ATOM 356 N VAL A 26 -7.319 -7.670 -0.083 1.00 0.18 N ATOM 357 CA VAL A 26 -6.071 -7.075 -0.558 1.00 0.16 C ATOM 358 C VAL A 26 -5.147 -8.128 -1.179 1.00 0.16 C ATOM 359 O VAL A 26 -4.486 -8.896 -0.470 1.00 0.19 O ATOM 360 CB VAL A 26 -5.296 -6.366 0.594 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.948 -5.825 0.099 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.115 -5.236 1.179 1.00 0.18 C ATOM 0 H VAL A 26 -7.448 -7.607 0.927 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.354 -6.342 -1.313 1.00 0.16 H new ATOM 0 HB VAL A 26 -5.112 -7.108 1.371 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.428 -5.335 0.922 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.340 -6.649 -0.275 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.117 -5.106 -0.702 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.553 -4.757 1.981 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.333 -4.504 0.401 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -7.049 -5.632 1.577 1.00 0.18 H new ATOM 372 N LYS A 27 -5.203 -8.232 -2.475 1.00 0.21 N ATOM 373 CA LYS A 27 -4.271 -9.025 -3.231 1.00 0.25 C ATOM 374 C LYS A 27 -3.618 -8.135 -4.252 1.00 0.44 C ATOM 375 O LYS A 27 -4.119 -7.066 -4.507 1.00 1.20 O ATOM 376 CB LYS A 27 -4.919 -10.274 -3.827 1.00 0.26 C ATOM 377 CG LYS A 27 -5.325 -11.302 -2.771 1.00 0.36 C ATOM 378 CD LYS A 27 -4.112 -11.730 -1.936 1.00 1.43 C ATOM 379 CE LYS A 27 -4.476 -12.703 -0.849 1.00 1.66 C ATOM 380 NZ LYS A 27 -5.479 -12.155 0.077 1.00 2.03 N ATOM 0 H LYS A 27 -5.906 -7.763 -3.046 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.498 -9.420 -2.572 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.800 -9.981 -4.398 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.224 -10.737 -4.528 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.090 -10.879 -2.120 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -5.765 -12.174 -3.255 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -3.366 -12.183 -2.590 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -3.652 -10.848 -1.491 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -4.861 -13.619 -1.298 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -3.579 -12.974 -0.291 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -5.611 -12.811 0.873 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -5.154 -11.235 0.436 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -6.382 -12.032 -0.423 1.00 2.03 H new ATOM 394 N LEU A 28 -2.560 -8.575 -4.878 1.00 0.34 N ATOM 395 CA LEU A 28 -1.710 -7.678 -5.666 1.00 0.34 C ATOM 396 C LEU A 28 -2.407 -7.147 -6.929 1.00 0.32 C ATOM 397 O LEU A 28 -2.051 -6.097 -7.458 1.00 0.46 O ATOM 398 CB LEU A 28 -0.356 -8.365 -5.973 1.00 0.56 C ATOM 399 CG LEU A 28 -0.264 -9.333 -7.161 1.00 0.58 C ATOM 400 CD1 LEU A 28 -0.006 -8.581 -8.467 1.00 1.20 C ATOM 401 CD2 LEU A 28 0.811 -10.382 -6.918 1.00 1.12 C ATOM 0 H LEU A 28 -2.253 -9.548 -4.867 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.511 -6.791 -5.064 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.383 -7.579 -6.131 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.054 -8.911 -5.079 1.00 0.56 H new ATOM 0 HG LEU A 28 -1.223 -9.842 -7.254 1.00 0.58 H new ATOM 0 HD11 LEU A 28 0.054 -9.292 -9.291 1.00 1.20 H new ATOM 0 HD12 LEU A 28 -0.821 -7.881 -8.651 1.00 1.20 H new ATOM 0 HD13 LEU A 28 0.933 -8.033 -8.392 1.00 1.20 H new ATOM 0 HD21 LEU A 28 0.860 -11.058 -7.772 1.00 1.12 H new ATOM 0 HD22 LEU A 28 1.776 -9.891 -6.788 1.00 1.12 H new ATOM 0 HD23 LEU A 28 0.569 -10.950 -6.019 1.00 1.12 H new ATOM 413 N ASP A 29 -3.445 -7.817 -7.318 1.00 0.34 N ATOM 414 CA ASP A 29 -4.185 -7.535 -8.532 1.00 0.46 C ATOM 415 C ASP A 29 -5.264 -6.539 -8.225 1.00 0.34 C ATOM 416 O ASP A 29 -6.091 -6.211 -9.060 1.00 0.56 O ATOM 417 CB ASP A 29 -4.878 -8.815 -8.980 1.00 0.79 C ATOM 418 CG ASP A 29 -3.962 -9.937 -9.356 1.00 1.41 C ATOM 419 OD1 ASP A 29 -3.546 -10.703 -8.456 1.00 2.12 O ATOM 420 OD2 ASP A 29 -3.684 -10.118 -10.544 1.00 1.85 O ATOM 0 H ASP A 29 -3.823 -8.604 -6.790 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.507 -7.156 -9.296 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -5.533 -9.155 -8.177 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -5.514 -8.585 -9.834 1.00 0.79 H new ATOM 425 N LYS A 30 -5.262 -6.068 -7.013 1.00 0.26 N ATOM 426 CA LYS A 30 -6.303 -5.282 -6.522 1.00 0.21 C ATOM 427 C LYS A 30 -5.891 -3.871 -6.423 1.00 0.22 C ATOM 428 O LYS A 30 -4.921 -3.526 -5.766 1.00 0.32 O ATOM 429 CB LYS A 30 -6.790 -5.818 -5.167 1.00 0.23 C ATOM 430 CG LYS A 30 -7.769 -7.003 -5.231 1.00 0.43 C ATOM 431 CD LYS A 30 -7.309 -8.131 -6.120 1.00 0.61 C ATOM 432 CE LYS A 30 -8.342 -9.230 -6.232 1.00 0.66 C ATOM 433 NZ LYS A 30 -9.661 -8.715 -6.667 1.00 1.38 N ATOM 0 H LYS A 30 -4.512 -6.235 -6.342 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.136 -5.335 -7.223 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -5.921 -6.120 -4.583 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.270 -5.003 -4.626 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -7.924 -7.388 -4.223 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -8.735 -6.644 -5.587 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -7.087 -7.741 -7.113 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -6.381 -8.546 -5.726 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -7.995 -9.981 -6.941 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.448 -9.727 -5.268 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -10.259 -9.508 -6.974 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.120 -8.222 -5.875 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -9.531 -8.053 -7.459 1.00 1.38 H new ATOM 447 N SER A 31 -6.553 -3.089 -7.147 1.00 0.20 N ATOM 448 CA SER A 31 -6.418 -1.686 -7.050 1.00 0.21 C ATOM 449 C SER A 31 -7.130 -1.276 -5.770 1.00 0.19 C ATOM 450 O SER A 31 -8.345 -1.398 -5.679 1.00 0.21 O ATOM 451 CB SER A 31 -7.066 -1.037 -8.275 1.00 0.26 C ATOM 452 OG SER A 31 -6.844 0.364 -8.331 1.00 1.23 O ATOM 0 H SER A 31 -7.227 -3.398 -7.848 1.00 0.20 H new ATOM 0 HA SER A 31 -5.375 -1.370 -7.021 1.00 0.21 H new ATOM 0 HB2 SER A 31 -6.671 -1.500 -9.179 1.00 0.26 H new ATOM 0 HB3 SER A 31 -8.138 -1.231 -8.260 1.00 0.26 H new ATOM 0 HG SER A 31 -5.903 0.538 -8.540 1.00 1.23 H new ATOM 458 N PHE A 32 -6.369 -0.906 -4.763 1.00 0.21 N ATOM 459 CA PHE A 32 -6.915 -0.483 -3.466 1.00 0.20 C ATOM 460 C PHE A 32 -8.149 0.412 -3.568 1.00 0.23 C ATOM 461 O PHE A 32 -9.191 0.097 -2.993 1.00 0.28 O ATOM 462 CB PHE A 32 -5.872 0.216 -2.613 1.00 0.21 C ATOM 463 CG PHE A 32 -4.868 -0.673 -1.940 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.188 -1.291 -0.758 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.605 -0.858 -2.461 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.285 -2.077 -0.098 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.686 -1.643 -1.812 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.025 -2.259 -0.621 1.00 0.18 C ATOM 0 H PHE A 32 -5.350 -0.886 -4.808 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.223 -1.414 -2.990 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.335 0.927 -3.241 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.387 0.794 -1.846 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.174 -1.154 -0.340 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.336 -0.379 -3.391 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -4.560 -2.554 0.831 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.700 -1.780 -2.230 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.306 -2.878 -0.105 1.00 0.18 H new ATOM 478 N THR A 33 -8.060 1.468 -4.328 1.00 0.25 N ATOM 479 CA THR A 33 -9.139 2.426 -4.389 1.00 0.37 C ATOM 480 C THR A 33 -10.087 2.165 -5.603 1.00 0.37 C ATOM 481 O THR A 33 -10.832 3.045 -6.036 1.00 0.59 O ATOM 482 CB THR A 33 -8.562 3.886 -4.402 1.00 0.56 C ATOM 483 OG1 THR A 33 -9.574 4.844 -4.091 1.00 1.39 O ATOM 484 CG2 THR A 33 -7.922 4.226 -5.749 1.00 0.88 C ATOM 0 H THR A 33 -7.255 1.691 -4.914 1.00 0.25 H new ATOM 0 HA THR A 33 -9.750 2.306 -3.495 1.00 0.37 H new ATOM 0 HB THR A 33 -7.790 3.929 -3.634 1.00 0.56 H new ATOM 0 HG1 THR A 33 -9.905 4.687 -3.182 1.00 1.39 H new ATOM 0 HG21 THR A 33 -7.534 5.244 -5.721 1.00 0.88 H new ATOM 0 HG22 THR A 33 -7.106 3.532 -5.950 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.670 4.145 -6.538 1.00 0.88 H new ATOM 492 N ASP A 34 -10.137 0.924 -6.066 1.00 0.27 N ATOM 493 CA ASP A 34 -10.963 0.595 -7.242 1.00 0.29 C ATOM 494 C ASP A 34 -11.534 -0.824 -7.143 1.00 0.30 C ATOM 495 O ASP A 34 -12.721 -1.047 -7.353 1.00 0.46 O ATOM 496 CB ASP A 34 -10.128 0.755 -8.521 1.00 0.34 C ATOM 497 CG ASP A 34 -10.910 0.538 -9.796 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.480 1.510 -10.327 1.00 0.59 O ATOM 499 OD2 ASP A 34 -10.935 -0.598 -10.307 1.00 0.54 O ATOM 0 H ASP A 34 -9.631 0.136 -5.662 1.00 0.27 H new ATOM 0 HA ASP A 34 -11.806 1.285 -7.276 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.696 1.755 -8.538 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.298 0.049 -8.491 1.00 0.34 H new ATOM 504 N ASP A 35 -10.686 -1.765 -6.803 1.00 0.22 N ATOM 505 CA ASP A 35 -11.075 -3.179 -6.660 1.00 0.25 C ATOM 506 C ASP A 35 -11.609 -3.392 -5.290 1.00 0.28 C ATOM 507 O ASP A 35 -12.709 -3.902 -5.095 1.00 0.47 O ATOM 508 CB ASP A 35 -9.852 -4.091 -6.785 1.00 0.29 C ATOM 509 CG ASP A 35 -10.223 -5.574 -6.918 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.714 -6.174 -5.949 1.00 1.28 O ATOM 511 OD2 ASP A 35 -9.997 -6.178 -8.001 1.00 1.31 O ATOM 0 H ASP A 35 -9.700 -1.588 -6.613 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.807 -3.409 -7.434 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.267 -3.789 -7.654 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.215 -3.958 -5.910 1.00 0.29 H new ATOM 516 N LEU A 36 -10.791 -2.993 -4.345 1.00 0.19 N ATOM 517 CA LEU A 36 -11.053 -3.176 -2.955 1.00 0.18 C ATOM 518 C LEU A 36 -12.192 -2.294 -2.507 1.00 0.22 C ATOM 519 O LEU A 36 -13.319 -2.750 -2.431 1.00 0.41 O ATOM 520 CB LEU A 36 -9.780 -2.906 -2.166 1.00 0.16 C ATOM 521 CG LEU A 36 -8.576 -3.767 -2.557 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.408 -3.514 -1.662 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.939 -5.218 -2.541 1.00 0.21 C ATOM 0 H LEU A 36 -9.907 -2.522 -4.536 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.360 -4.206 -2.771 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.511 -1.857 -2.289 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.988 -3.060 -1.107 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.287 -3.488 -3.570 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.572 -4.142 -1.969 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.118 -2.465 -1.730 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.680 -3.749 -0.633 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.070 -5.814 -2.822 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.265 -5.501 -1.540 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.747 -5.399 -3.250 1.00 0.21 H new ATOM 535 N ASP A 37 -11.878 -1.035 -2.256 1.00 0.21 N ATOM 536 CA ASP A 37 -12.894 0.024 -1.857 1.00 0.31 C ATOM 537 C ASP A 37 -12.193 1.227 -1.267 1.00 0.32 C ATOM 538 O ASP A 37 -12.714 2.327 -1.332 1.00 0.65 O ATOM 539 CB ASP A 37 -13.937 -0.464 -0.804 1.00 0.49 C ATOM 540 CG ASP A 37 -15.119 0.483 -0.613 1.00 0.82 C ATOM 541 OD1 ASP A 37 -16.152 0.323 -1.300 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.065 1.364 0.265 1.00 1.05 O ATOM 0 H ASP A 37 -10.923 -0.680 -2.312 1.00 0.21 H new ATOM 0 HA ASP A 37 -13.425 0.269 -2.777 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.313 -1.441 -1.107 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.435 -0.599 0.154 1.00 0.49 H new ATOM 547 N VAL A 38 -10.977 0.976 -0.715 1.00 0.30 N ATOM 548 CA VAL A 38 -10.116 1.972 -0.018 1.00 0.32 C ATOM 549 C VAL A 38 -10.309 3.392 -0.555 1.00 0.38 C ATOM 550 O VAL A 38 -10.079 3.664 -1.726 1.00 0.52 O ATOM 551 CB VAL A 38 -8.624 1.552 -0.126 1.00 0.37 C ATOM 552 CG1 VAL A 38 -7.668 2.632 0.350 1.00 0.65 C ATOM 553 CG2 VAL A 38 -8.385 0.310 0.662 1.00 0.79 C ATOM 0 H VAL A 38 -10.555 0.048 -0.743 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.418 1.985 1.029 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.426 1.380 -1.184 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.642 2.279 0.250 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -7.804 3.530 -0.253 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -7.872 2.863 1.395 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -7.337 0.023 0.580 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -8.631 0.490 1.708 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -9.012 -0.493 0.274 1.00 0.79 H new ATOM 563 N ASP A 39 -10.693 4.280 0.337 1.00 0.47 N ATOM 564 CA ASP A 39 -11.120 5.636 0.028 1.00 0.61 C ATOM 565 C ASP A 39 -9.986 6.535 -0.413 1.00 0.60 C ATOM 566 O ASP A 39 -10.216 7.687 -0.689 1.00 1.08 O ATOM 567 CB ASP A 39 -11.801 6.252 1.262 1.00 0.82 C ATOM 568 CG ASP A 39 -10.925 6.256 2.522 1.00 1.49 C ATOM 569 OD1 ASP A 39 -9.677 6.087 2.428 1.00 2.28 O ATOM 570 OD2 ASP A 39 -11.466 6.419 3.620 1.00 1.92 O ATOM 0 H ASP A 39 -10.719 4.074 1.336 1.00 0.47 H new ATOM 0 HA ASP A 39 -11.815 5.563 -0.809 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -12.091 7.277 1.030 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -12.718 5.701 1.471 1.00 0.82 H new ATOM 575 N SER A 40 -8.769 5.983 -0.418 1.00 0.38 N ATOM 576 CA SER A 40 -7.504 6.633 -0.780 1.00 0.37 C ATOM 577 C SER A 40 -6.992 7.576 0.319 1.00 0.32 C ATOM 578 O SER A 40 -5.835 7.941 0.342 1.00 0.37 O ATOM 579 CB SER A 40 -7.532 7.306 -2.180 1.00 0.56 C ATOM 580 OG SER A 40 -8.404 8.486 -2.203 1.00 0.75 O ATOM 0 H SER A 40 -8.631 5.008 -0.152 1.00 0.38 H new ATOM 0 HA SER A 40 -6.775 5.827 -0.861 1.00 0.37 H new ATOM 0 HB2 SER A 40 -6.520 7.597 -2.463 1.00 0.56 H new ATOM 0 HB3 SER A 40 -7.876 6.586 -2.922 1.00 0.56 H new ATOM 585 N LEU A 41 -7.834 7.872 1.264 1.00 0.31 N ATOM 586 CA LEU A 41 -7.522 8.794 2.333 1.00 0.32 C ATOM 587 C LEU A 41 -6.869 8.036 3.434 1.00 0.26 C ATOM 588 O LEU A 41 -5.988 8.530 4.126 1.00 0.36 O ATOM 589 CB LEU A 41 -8.785 9.480 2.791 1.00 0.39 C ATOM 590 CG LEU A 41 -9.472 10.257 1.685 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.893 9.808 1.508 1.00 0.86 C ATOM 592 CD2 LEU A 41 -9.372 11.751 1.914 1.00 0.77 C ATOM 0 H LEU A 41 -8.773 7.478 1.321 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.835 9.569 1.993 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.475 8.734 3.186 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.547 10.158 3.610 1.00 0.39 H new ATOM 0 HG LEU A 41 -8.949 10.044 0.753 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.359 10.383 0.708 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -10.911 8.749 1.251 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -11.443 9.965 2.436 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.875 12.278 1.103 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -9.846 12.006 2.862 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -8.323 12.045 1.943 1.00 0.77 H new ATOM 604 N SER A 42 -7.275 6.798 3.548 1.00 0.16 N ATOM 605 CA SER A 42 -6.690 5.877 4.443 1.00 0.19 C ATOM 606 C SER A 42 -5.292 5.587 3.983 1.00 0.15 C ATOM 607 O SER A 42 -4.402 5.382 4.785 1.00 0.15 O ATOM 608 CB SER A 42 -7.527 4.604 4.453 1.00 0.30 C ATOM 609 OG SER A 42 -7.957 4.287 3.140 1.00 0.71 O ATOM 0 H SER A 42 -8.042 6.408 3.000 1.00 0.16 H new ATOM 0 HA SER A 42 -6.655 6.284 5.454 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.942 3.779 4.860 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.391 4.734 5.104 1.00 0.30 H new ATOM 0 HG SER A 42 -8.842 4.678 2.982 1.00 0.71 H new ATOM 615 N MET A 43 -5.097 5.688 2.667 1.00 0.18 N ATOM 616 CA MET A 43 -3.853 5.363 2.034 1.00 0.21 C ATOM 617 C MET A 43 -2.765 6.261 2.539 1.00 0.18 C ATOM 618 O MET A 43 -1.650 5.838 2.692 1.00 0.21 O ATOM 619 CB MET A 43 -3.967 5.483 0.526 1.00 0.28 C ATOM 620 CG MET A 43 -2.756 4.966 -0.202 1.00 0.39 C ATOM 621 SD MET A 43 -2.502 3.220 0.115 1.00 0.42 S ATOM 622 CE MET A 43 -4.035 2.575 -0.519 1.00 0.34 C ATOM 0 H MET A 43 -5.818 6.003 2.018 1.00 0.18 H new ATOM 0 HA MET A 43 -3.605 4.330 2.280 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.847 4.935 0.190 1.00 0.28 H new ATOM 0 HB3 MET A 43 -4.123 6.529 0.262 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.875 5.130 -1.273 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.875 5.526 0.110 1.00 0.39 H new ATOM 0 HE1 MET A 43 -3.943 1.499 -0.667 1.00 0.34 H new ATOM 0 HE2 MET A 43 -4.836 2.776 0.192 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.265 3.054 -1.471 1.00 0.34 H new ATOM 632 N VAL A 44 -3.130 7.484 2.865 1.00 0.19 N ATOM 633 CA VAL A 44 -2.197 8.463 3.377 1.00 0.22 C ATOM 634 C VAL A 44 -1.549 7.928 4.674 1.00 0.20 C ATOM 635 O VAL A 44 -0.325 7.991 4.860 1.00 0.35 O ATOM 636 CB VAL A 44 -2.914 9.809 3.678 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.942 10.880 4.142 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.688 10.289 2.477 1.00 0.49 C ATOM 0 H VAL A 44 -4.087 7.827 2.781 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.432 8.638 2.621 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.613 9.621 4.493 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -2.486 11.803 4.341 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.444 10.549 5.053 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -1.198 11.057 3.365 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -4.180 11.232 2.714 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -3.006 10.436 1.640 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -4.439 9.546 2.207 1.00 0.49 H new ATOM 648 N GLU A 45 -2.374 7.360 5.533 1.00 0.13 N ATOM 649 CA GLU A 45 -1.928 6.832 6.794 1.00 0.14 C ATOM 650 C GLU A 45 -1.333 5.444 6.598 1.00 0.16 C ATOM 651 O GLU A 45 -0.511 4.989 7.403 1.00 0.25 O ATOM 652 CB GLU A 45 -3.088 6.792 7.777 1.00 0.20 C ATOM 653 CG GLU A 45 -3.727 8.146 8.018 1.00 0.31 C ATOM 654 CD GLU A 45 -2.763 9.137 8.614 1.00 1.00 C ATOM 655 OE1 GLU A 45 -2.079 9.851 7.866 1.00 1.85 O ATOM 656 OE2 GLU A 45 -2.687 9.223 9.854 1.00 1.07 O ATOM 0 H GLU A 45 -3.375 7.255 5.369 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.153 7.480 7.202 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.846 6.103 7.404 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.734 6.392 8.727 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.110 8.537 7.075 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.581 8.028 8.685 1.00 0.31 H new ATOM 663 N VAL A 46 -1.735 4.778 5.507 1.00 0.15 N ATOM 664 CA VAL A 46 -1.181 3.474 5.159 1.00 0.20 C ATOM 665 C VAL A 46 0.267 3.687 4.728 1.00 0.24 C ATOM 666 O VAL A 46 1.127 2.889 5.017 1.00 0.30 O ATOM 667 CB VAL A 46 -2.000 2.728 4.022 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.407 1.370 3.702 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.449 2.525 4.420 1.00 0.22 C ATOM 0 H VAL A 46 -2.440 5.124 4.856 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.242 2.826 6.033 1.00 0.20 H new ATOM 0 HB VAL A 46 -1.944 3.369 3.142 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -1.996 0.891 2.919 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.380 1.493 3.359 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.419 0.748 4.597 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -3.978 2.011 3.617 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.496 1.924 5.328 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.916 3.493 4.601 1.00 0.22 H new ATOM 679 N VAL A 47 0.508 4.834 4.106 1.00 0.30 N ATOM 680 CA VAL A 47 1.824 5.273 3.657 1.00 0.51 C ATOM 681 C VAL A 47 2.766 5.382 4.828 1.00 0.37 C ATOM 682 O VAL A 47 3.684 4.601 4.922 1.00 0.31 O ATOM 683 CB VAL A 47 1.697 6.647 2.913 1.00 0.91 C ATOM 684 CG1 VAL A 47 3.028 7.338 2.744 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.070 6.451 1.552 1.00 0.96 C ATOM 0 H VAL A 47 -0.230 5.506 3.893 1.00 0.30 H new ATOM 0 HA VAL A 47 2.231 4.537 2.964 1.00 0.51 H new ATOM 0 HB VAL A 47 1.064 7.280 3.534 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.883 8.284 2.223 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.467 7.527 3.724 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.697 6.703 2.163 1.00 1.49 H new ATOM 0 HG21 VAL A 47 0.988 7.414 1.047 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.692 5.781 0.958 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.077 6.017 1.668 1.00 0.96 H new ATOM 695 N VAL A 48 2.490 6.281 5.760 1.00 0.39 N ATOM 696 CA VAL A 48 3.389 6.500 6.899 1.00 0.39 C ATOM 697 C VAL A 48 3.557 5.230 7.740 1.00 0.30 C ATOM 698 O VAL A 48 4.598 5.008 8.363 1.00 0.37 O ATOM 699 CB VAL A 48 2.945 7.718 7.764 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.837 7.916 8.987 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.976 8.962 6.911 1.00 0.76 C ATOM 0 H VAL A 48 1.658 6.871 5.757 1.00 0.39 H new ATOM 0 HA VAL A 48 4.370 6.745 6.491 1.00 0.39 H new ATOM 0 HB VAL A 48 1.936 7.522 8.126 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.487 8.776 9.557 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.798 7.025 9.614 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.864 8.088 8.664 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.667 9.820 7.508 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.988 9.124 6.540 1.00 0.76 H new ATOM 0 HG23 VAL A 48 2.296 8.842 6.068 1.00 0.76 H new ATOM 711 N ALA A 49 2.578 4.359 7.670 1.00 0.20 N ATOM 712 CA ALA A 49 2.647 3.102 8.378 1.00 0.19 C ATOM 713 C ALA A 49 3.541 2.112 7.606 1.00 0.18 C ATOM 714 O ALA A 49 4.401 1.436 8.182 1.00 0.25 O ATOM 715 CB ALA A 49 1.253 2.544 8.591 1.00 0.22 C ATOM 0 H ALA A 49 1.724 4.497 7.130 1.00 0.20 H new ATOM 0 HA ALA A 49 3.093 3.263 9.359 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.318 1.596 9.126 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.664 3.251 9.175 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.774 2.383 7.625 1.00 0.22 H new ATOM 721 N ALA A 50 3.369 2.075 6.295 1.00 0.15 N ATOM 722 CA ALA A 50 4.133 1.205 5.419 1.00 0.18 C ATOM 723 C ALA A 50 5.569 1.664 5.322 1.00 0.18 C ATOM 724 O ALA A 50 6.482 0.859 5.333 1.00 0.20 O ATOM 725 CB ALA A 50 3.518 1.150 4.036 1.00 0.21 C ATOM 0 H ALA A 50 2.688 2.655 5.805 1.00 0.15 H new ATOM 0 HA ALA A 50 4.112 0.204 5.851 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.110 0.491 3.400 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.500 0.768 4.106 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.501 2.151 3.605 1.00 0.21 H new ATOM 731 N GLU A 51 5.772 2.953 5.255 1.00 0.20 N ATOM 732 CA GLU A 51 7.098 3.523 5.157 1.00 0.23 C ATOM 733 C GLU A 51 7.888 3.197 6.386 1.00 0.24 C ATOM 734 O GLU A 51 9.067 2.905 6.314 1.00 0.29 O ATOM 735 CB GLU A 51 7.046 5.025 5.023 1.00 0.23 C ATOM 736 CG GLU A 51 6.301 5.538 3.815 1.00 0.29 C ATOM 737 CD GLU A 51 6.282 7.046 3.758 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.729 7.688 4.677 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.859 7.610 2.820 1.00 0.73 O ATOM 0 H GLU A 51 5.022 3.644 5.267 1.00 0.20 H new ATOM 0 HA GLU A 51 7.567 3.098 4.270 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.581 5.438 5.919 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.067 5.406 4.989 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.766 5.147 2.910 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.278 5.163 3.835 1.00 0.29 H new ATOM 746 N GLU A 52 7.201 3.169 7.495 1.00 0.24 N ATOM 747 CA GLU A 52 7.837 2.972 8.769 1.00 0.30 C ATOM 748 C GLU A 52 8.179 1.495 8.968 1.00 0.28 C ATOM 749 O GLU A 52 9.191 1.147 9.588 1.00 0.41 O ATOM 750 CB GLU A 52 6.915 3.476 9.880 1.00 0.41 C ATOM 751 CG GLU A 52 7.622 3.801 11.171 1.00 1.14 C ATOM 752 CD GLU A 52 8.718 4.824 10.958 1.00 1.75 C ATOM 753 OE1 GLU A 52 8.417 6.038 10.798 1.00 2.26 O ATOM 754 OE2 GLU A 52 9.905 4.445 10.948 1.00 2.46 O ATOM 0 H GLU A 52 6.188 3.282 7.542 1.00 0.24 H new ATOM 0 HA GLU A 52 8.768 3.538 8.803 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.396 4.368 9.529 1.00 0.41 H new ATOM 0 HB3 GLU A 52 6.154 2.720 10.076 1.00 0.41 H new ATOM 0 HG2 GLU A 52 6.902 4.182 11.896 1.00 1.14 H new ATOM 0 HG3 GLU A 52 8.048 2.891 11.593 1.00 1.14 H new ATOM 761 N ARG A 53 7.353 0.628 8.421 1.00 0.21 N ATOM 762 CA ARG A 53 7.568 -0.798 8.567 1.00 0.23 C ATOM 763 C ARG A 53 8.472 -1.369 7.470 1.00 0.23 C ATOM 764 O ARG A 53 9.199 -2.331 7.690 1.00 0.32 O ATOM 765 CB ARG A 53 6.246 -1.551 8.600 1.00 0.25 C ATOM 766 CG ARG A 53 5.438 -1.497 7.321 1.00 0.23 C ATOM 767 CD ARG A 53 4.285 -2.464 7.365 1.00 0.34 C ATOM 768 NE ARG A 53 3.402 -2.226 8.502 1.00 0.86 N ATOM 769 CZ ARG A 53 2.676 -3.166 9.121 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.811 -4.465 8.802 1.00 1.08 N ATOM 771 NH2 ARG A 53 1.848 -2.810 10.084 1.00 1.72 N ATOM 0 H ARG A 53 6.531 0.883 7.874 1.00 0.21 H new ATOM 0 HA ARG A 53 8.079 -0.937 9.519 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.448 -2.595 8.839 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.638 -1.150 9.411 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.062 -0.485 7.167 1.00 0.23 H new ATOM 0 HG3 ARG A 53 6.080 -1.731 6.472 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.712 -2.385 6.441 1.00 0.34 H new ATOM 0 HD3 ARG A 53 4.670 -3.482 7.415 1.00 0.34 H new ATOM 0 HE ARG A 53 3.332 -1.271 8.852 1.00 0.86 H new ATOM 0 HH11 ARG A 53 3.474 -4.747 8.079 1.00 1.08 H new ATOM 0 HH12 ARG A 53 2.251 -5.169 9.283 1.00 1.08 H new ATOM 0 HH21 ARG A 53 1.766 -1.829 10.349 1.00 1.72 H new ATOM 0 HH22 ARG A 53 1.289 -3.516 10.563 1.00 1.72 H new ATOM 785 N PHE A 54 8.407 -0.793 6.293 1.00 0.17 N ATOM 786 CA PHE A 54 9.173 -1.296 5.185 1.00 0.19 C ATOM 787 C PHE A 54 10.481 -0.561 5.010 1.00 0.20 C ATOM 788 O PHE A 54 11.393 -1.078 4.375 1.00 0.28 O ATOM 789 CB PHE A 54 8.352 -1.283 3.887 1.00 0.19 C ATOM 790 CG PHE A 54 7.115 -2.146 3.935 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.195 -3.479 4.297 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.878 -1.623 3.607 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.065 -4.268 4.333 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.745 -2.409 3.642 1.00 0.32 C ATOM 795 CZ PHE A 54 4.839 -3.729 4.009 1.00 0.34 C ATOM 0 H PHE A 54 7.832 0.022 6.081 1.00 0.17 H new ATOM 0 HA PHE A 54 9.420 -2.332 5.418 1.00 0.19 H new ATOM 0 HB2 PHE A 54 8.058 -0.257 3.665 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.985 -1.618 3.065 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.153 -3.906 4.554 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.798 -0.585 3.319 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.141 -5.308 4.615 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.786 -1.987 3.381 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.952 -4.344 4.044 1.00 0.34 H new ATOM 805 N ASP A 55 10.555 0.669 5.552 1.00 0.19 N ATOM 806 CA ASP A 55 11.750 1.570 5.455 1.00 0.26 C ATOM 807 C ASP A 55 12.022 1.946 3.990 1.00 0.29 C ATOM 808 O ASP A 55 13.023 2.561 3.632 1.00 0.47 O ATOM 809 CB ASP A 55 12.995 0.949 6.137 1.00 0.36 C ATOM 810 CG ASP A 55 14.173 1.908 6.216 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.094 2.901 6.978 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.194 1.674 5.553 1.00 1.56 O ATOM 0 H ASP A 55 9.785 1.082 6.078 1.00 0.19 H new ATOM 0 HA ASP A 55 11.527 2.488 5.999 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.728 0.627 7.144 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.296 0.057 5.587 1.00 0.36 H new ATOM 817 N VAL A 56 11.061 1.625 3.157 1.00 0.22 N ATOM 818 CA VAL A 56 11.146 1.864 1.742 1.00 0.29 C ATOM 819 C VAL A 56 10.821 3.297 1.441 1.00 0.25 C ATOM 820 O VAL A 56 11.458 3.916 0.594 1.00 0.34 O ATOM 821 CB VAL A 56 10.202 0.923 0.992 1.00 0.42 C ATOM 822 CG1 VAL A 56 10.053 1.321 -0.452 1.00 0.93 C ATOM 823 CG2 VAL A 56 10.754 -0.449 1.063 1.00 1.16 C ATOM 0 H VAL A 56 10.188 1.185 3.450 1.00 0.22 H new ATOM 0 HA VAL A 56 12.164 1.666 1.408 1.00 0.29 H new ATOM 0 HB VAL A 56 9.218 0.975 1.457 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.375 0.629 -0.952 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.649 2.332 -0.511 1.00 0.93 H new ATOM 0 HG13 VAL A 56 11.027 1.291 -0.940 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.093 -1.135 0.533 1.00 1.16 H new ATOM 0 HG22 VAL A 56 11.742 -0.468 0.603 1.00 1.16 H new ATOM 0 HG23 VAL A 56 10.834 -0.756 2.106 1.00 1.16 H new ATOM 833 N LYS A 57 9.827 3.791 2.152 1.00 0.20 N ATOM 834 CA LYS A 57 9.362 5.179 2.057 1.00 0.23 C ATOM 835 C LYS A 57 8.699 5.450 0.687 1.00 0.22 C ATOM 836 O LYS A 57 9.379 5.699 -0.311 1.00 0.31 O ATOM 837 CB LYS A 57 10.530 6.167 2.282 1.00 0.33 C ATOM 838 CG LYS A 57 10.113 7.561 2.675 1.00 0.72 C ATOM 839 CD LYS A 57 9.701 7.589 4.138 1.00 1.20 C ATOM 840 CE LYS A 57 9.312 8.976 4.606 1.00 1.08 C ATOM 841 NZ LYS A 57 10.397 9.949 4.384 1.00 1.48 N ATOM 0 H LYS A 57 9.303 3.235 2.828 1.00 0.20 H new ATOM 0 HA LYS A 57 8.618 5.332 2.839 1.00 0.23 H new ATOM 0 HB2 LYS A 57 11.182 5.766 3.058 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.120 6.224 1.367 1.00 0.33 H new ATOM 0 HG2 LYS A 57 10.936 8.256 2.507 1.00 0.72 H new ATOM 0 HG3 LYS A 57 9.284 7.891 2.049 1.00 0.72 H new ATOM 0 HD2 LYS A 57 8.862 6.910 4.289 1.00 1.20 H new ATOM 0 HD3 LYS A 57 10.524 7.220 4.751 1.00 1.20 H new ATOM 0 HE2 LYS A 57 8.417 9.301 4.076 1.00 1.08 H new ATOM 0 HE3 LYS A 57 9.061 8.946 5.666 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 10.191 10.824 4.907 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 11.296 9.549 4.720 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 10.471 10.161 3.369 1.00 1.48 H new ATOM 855 N ILE A 58 7.395 5.349 0.637 1.00 0.18 N ATOM 856 CA ILE A 58 6.650 5.644 -0.571 1.00 0.20 C ATOM 857 C ILE A 58 5.669 6.675 -0.191 1.00 0.22 C ATOM 858 O ILE A 58 4.669 6.344 0.420 1.00 0.34 O ATOM 859 CB ILE A 58 5.791 4.470 -1.171 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.473 3.098 -1.055 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.390 4.785 -2.630 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.444 2.519 0.348 1.00 0.52 C ATOM 0 H ILE A 58 6.817 5.061 1.427 1.00 0.18 H new ATOM 0 HA ILE A 58 7.391 5.909 -1.325 1.00 0.20 H new ATOM 0 HB ILE A 58 4.886 4.399 -0.567 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.985 2.401 -1.736 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.510 3.189 -1.380 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.796 3.963 -3.030 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.803 5.703 -2.656 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.288 4.912 -3.235 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.944 1.550 0.352 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.958 3.195 1.031 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.410 2.395 0.669 1.00 0.52 H new ATOM 874 N PRO A 59 5.950 7.923 -0.476 1.00 0.23 N ATOM 875 CA PRO A 59 5.019 9.006 -0.192 1.00 0.25 C ATOM 876 C PRO A 59 3.732 8.767 -0.961 1.00 0.19 C ATOM 877 O PRO A 59 3.778 8.171 -2.059 1.00 0.19 O ATOM 878 CB PRO A 59 5.738 10.242 -0.759 1.00 0.34 C ATOM 879 CG PRO A 59 6.769 9.693 -1.691 1.00 0.41 C ATOM 880 CD PRO A 59 7.185 8.391 -1.105 1.00 0.34 C ATOM 0 HA PRO A 59 4.764 9.102 0.863 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.042 10.899 -1.282 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.197 10.831 0.035 1.00 0.34 H new ATOM 0 HG2 PRO A 59 6.360 9.559 -2.693 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.617 10.371 -1.781 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.541 7.698 -1.867 1.00 0.34 H new ATOM 0 HD3 PRO A 59 7.991 8.510 -0.380 1.00 0.34 H new ATOM 888 N ASP A 60 2.584 9.227 -0.434 1.00 0.21 N ATOM 889 CA ASP A 60 1.275 9.060 -1.128 1.00 0.26 C ATOM 890 C ASP A 60 1.350 9.603 -2.566 1.00 0.25 C ATOM 891 O ASP A 60 0.641 9.167 -3.448 1.00 0.35 O ATOM 892 CB ASP A 60 0.096 9.722 -0.372 1.00 0.36 C ATOM 893 CG ASP A 60 0.132 11.239 -0.394 1.00 0.65 C ATOM 894 OD1 ASP A 60 0.791 11.844 0.483 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.486 11.852 -1.283 1.00 0.95 O ATOM 0 H ASP A 60 2.525 9.714 0.460 1.00 0.21 H new ATOM 0 HA ASP A 60 1.076 7.989 -1.151 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.842 9.383 -0.812 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.103 9.382 0.664 1.00 0.36 H new ATOM 900 N ASP A 61 2.289 10.496 -2.783 1.00 0.22 N ATOM 901 CA ASP A 61 2.553 11.078 -4.086 1.00 0.26 C ATOM 902 C ASP A 61 3.031 10.018 -5.063 1.00 0.27 C ATOM 903 O ASP A 61 2.579 9.943 -6.181 1.00 0.33 O ATOM 904 CB ASP A 61 3.627 12.161 -3.982 1.00 0.36 C ATOM 905 CG ASP A 61 4.005 12.715 -5.339 1.00 0.75 C ATOM 906 OD1 ASP A 61 3.293 13.614 -5.842 1.00 0.81 O ATOM 907 OD2 ASP A 61 5.003 12.248 -5.943 1.00 1.16 O ATOM 0 H ASP A 61 2.903 10.847 -2.048 1.00 0.22 H new ATOM 0 HA ASP A 61 1.621 11.514 -4.446 1.00 0.26 H new ATOM 0 HB2 ASP A 61 3.266 12.970 -3.348 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.513 11.748 -3.499 1.00 0.36 H new ATOM 912 N ASP A 62 3.901 9.171 -4.607 1.00 0.25 N ATOM 913 CA ASP A 62 4.536 8.156 -5.477 1.00 0.28 C ATOM 914 C ASP A 62 3.617 6.950 -5.500 1.00 0.26 C ATOM 915 O ASP A 62 3.560 6.183 -6.449 1.00 0.36 O ATOM 916 CB ASP A 62 5.931 7.778 -4.960 1.00 0.33 C ATOM 917 CG ASP A 62 6.844 7.177 -6.034 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.372 6.838 -7.148 1.00 1.58 O ATOM 919 OD2 ASP A 62 8.078 7.103 -5.797 1.00 1.58 O ATOM 0 H ASP A 62 4.207 9.140 -3.635 1.00 0.25 H new ATOM 0 HA ASP A 62 4.676 8.550 -6.484 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.408 8.666 -4.546 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.825 7.063 -4.144 1.00 0.33 H new ATOM 924 N VAL A 63 2.849 6.864 -4.437 1.00 0.21 N ATOM 925 CA VAL A 63 1.764 5.911 -4.242 1.00 0.25 C ATOM 926 C VAL A 63 0.737 6.004 -5.379 1.00 0.24 C ATOM 927 O VAL A 63 0.047 5.040 -5.687 1.00 0.26 O ATOM 928 CB VAL A 63 1.113 6.151 -2.829 1.00 0.40 C ATOM 929 CG1 VAL A 63 -0.315 5.649 -2.687 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.973 5.519 -1.760 1.00 0.73 C ATOM 0 H VAL A 63 2.966 7.488 -3.639 1.00 0.21 H new ATOM 0 HA VAL A 63 2.160 4.896 -4.269 1.00 0.25 H new ATOM 0 HB VAL A 63 1.061 7.234 -2.713 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.676 5.860 -1.680 1.00 0.51 H new ATOM 0 HG12 VAL A 63 -0.952 6.153 -3.414 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.342 4.574 -2.865 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.520 5.686 -0.783 1.00 0.73 H new ATOM 0 HG22 VAL A 63 2.053 4.448 -1.944 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.967 5.966 -1.781 1.00 0.73 H new ATOM 940 N LYS A 64 0.689 7.157 -6.057 1.00 0.29 N ATOM 941 CA LYS A 64 -0.256 7.330 -7.148 1.00 0.37 C ATOM 942 C LYS A 64 0.122 6.457 -8.333 1.00 0.34 C ATOM 943 O LYS A 64 -0.720 6.054 -9.132 1.00 0.42 O ATOM 944 CB LYS A 64 -0.394 8.793 -7.624 1.00 0.51 C ATOM 945 CG LYS A 64 0.740 9.319 -8.488 1.00 0.58 C ATOM 946 CD LYS A 64 0.402 10.693 -9.021 1.00 0.72 C ATOM 947 CE LYS A 64 0.594 11.798 -7.991 1.00 0.61 C ATOM 948 NZ LYS A 64 2.018 12.166 -7.869 1.00 0.87 N ATOM 0 H LYS A 64 1.283 7.964 -5.869 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.222 7.027 -6.745 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.325 8.887 -8.183 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.484 9.433 -6.747 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.660 9.364 -7.904 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.922 8.635 -9.317 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.026 10.902 -9.890 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -0.633 10.699 -9.363 1.00 0.72 H new ATOM 0 HE2 LYS A 64 0.012 12.673 -8.279 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.216 11.468 -7.023 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 2.115 12.966 -7.212 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 2.557 11.353 -7.507 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 2.387 12.438 -8.802 1.00 0.87 H new ATOM 962 N ASN A 65 1.387 6.144 -8.390 1.00 0.30 N ATOM 963 CA ASN A 65 1.979 5.392 -9.472 1.00 0.36 C ATOM 964 C ASN A 65 1.872 3.933 -9.133 1.00 0.34 C ATOM 965 O ASN A 65 2.241 3.065 -9.911 1.00 0.56 O ATOM 966 CB ASN A 65 3.465 5.778 -9.597 1.00 0.49 C ATOM 967 CG ASN A 65 3.681 7.267 -9.831 1.00 0.64 C ATOM 968 OD1 ASN A 65 2.909 7.924 -10.534 1.00 1.09 O ATOM 969 ND2 ASN A 65 4.673 7.830 -9.180 1.00 0.67 N ATOM 0 H ASN A 65 2.056 6.410 -7.668 1.00 0.30 H new ATOM 0 HA ASN A 65 1.470 5.603 -10.413 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.989 5.480 -8.689 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.911 5.219 -10.420 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.821 8.837 -9.248 1.00 0.67 H new ATOM 0 HD22 ASN A 65 5.295 7.260 -8.606 1.00 0.67 H new ATOM 976 N LEU A 66 1.346 3.671 -7.959 1.00 0.22 N ATOM 977 CA LEU A 66 1.233 2.337 -7.437 1.00 0.23 C ATOM 978 C LEU A 66 -0.192 2.025 -7.193 1.00 0.37 C ATOM 979 O LEU A 66 -0.501 1.357 -6.254 1.00 0.89 O ATOM 980 CB LEU A 66 1.966 2.216 -6.123 1.00 0.25 C ATOM 981 CG LEU A 66 3.426 2.625 -6.119 1.00 0.30 C ATOM 982 CD1 LEU A 66 4.008 2.490 -4.738 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.232 1.829 -7.112 1.00 0.31 C ATOM 0 H LEU A 66 0.981 4.391 -7.335 1.00 0.22 H new ATOM 0 HA LEU A 66 1.664 1.648 -8.163 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.441 2.820 -5.383 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.902 1.180 -5.791 1.00 0.25 H new ATOM 0 HG LEU A 66 3.474 3.671 -6.421 1.00 0.30 H new ATOM 0 HD11 LEU A 66 5.056 2.788 -4.754 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.459 3.131 -4.048 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.930 1.453 -4.410 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.272 2.152 -7.078 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.173 0.770 -6.863 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.835 1.989 -8.114 1.00 0.31 H new ATOM 995 N LYS A 67 -1.036 2.522 -8.063 1.00 0.26 N ATOM 996 CA LYS A 67 -2.511 2.303 -8.089 1.00 0.30 C ATOM 997 C LYS A 67 -3.037 0.831 -7.918 1.00 0.36 C ATOM 998 O LYS A 67 -4.230 0.585 -8.105 1.00 0.72 O ATOM 999 CB LYS A 67 -3.098 2.944 -9.362 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.220 2.812 -10.631 1.00 1.06 C ATOM 1001 CD LYS A 67 -1.852 1.368 -10.979 1.00 1.55 C ATOM 1002 CE LYS A 67 -0.982 1.315 -12.224 1.00 1.97 C ATOM 1003 NZ LYS A 67 -0.431 -0.034 -12.466 1.00 2.81 N ATOM 0 H LYS A 67 -0.724 3.126 -8.823 1.00 0.26 H new ATOM 0 HA LYS A 67 -2.867 2.788 -7.180 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.069 2.492 -9.563 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.273 4.002 -9.169 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -2.748 3.256 -11.475 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -1.305 3.387 -10.490 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -1.324 0.911 -10.142 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -2.759 0.786 -11.140 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -1.569 1.626 -13.088 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -0.163 2.027 -12.123 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -0.504 -0.262 -13.478 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 0.568 -0.058 -12.177 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -0.968 -0.733 -11.914 1.00 2.81 H new ATOM 1017 N THR A 68 -2.190 -0.090 -7.568 1.00 0.21 N ATOM 1018 CA THR A 68 -2.566 -1.424 -7.240 1.00 0.19 C ATOM 1019 C THR A 68 -1.687 -1.946 -6.147 1.00 0.18 C ATOM 1020 O THR A 68 -0.547 -1.480 -5.994 1.00 0.25 O ATOM 1021 CB THR A 68 -2.531 -2.398 -8.423 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.382 -2.166 -9.256 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.796 -2.343 -9.229 1.00 0.22 C ATOM 0 H THR A 68 -1.186 0.077 -7.502 1.00 0.21 H new ATOM 0 HA THR A 68 -3.605 -1.367 -6.917 1.00 0.19 H new ATOM 0 HB THR A 68 -2.451 -3.403 -8.008 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.384 -2.802 -10.001 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.730 -3.048 -10.058 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.643 -2.606 -8.595 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.935 -1.335 -9.620 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.181 -2.936 -5.409 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.400 -3.549 -4.347 1.00 0.14 C ATOM 1033 C VAL A 69 -0.078 -4.057 -4.897 1.00 0.16 C ATOM 1034 O VAL A 69 0.974 -3.815 -4.333 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.113 -4.747 -3.710 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.303 -5.216 -2.548 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.519 -4.419 -3.272 1.00 0.15 C ATOM 0 H VAL A 69 -3.115 -3.328 -5.528 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.253 -2.776 -3.593 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.200 -5.533 -4.460 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.796 -6.069 -2.082 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.312 -5.512 -2.891 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.209 -4.409 -1.821 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -3.977 -5.303 -2.828 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.493 -3.615 -2.536 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.104 -4.102 -4.135 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.159 -4.746 -6.000 1.00 0.17 N ATOM 1048 CA GLY A 70 0.991 -5.343 -6.616 1.00 0.20 C ATOM 1049 C GLY A 70 1.934 -4.345 -7.184 1.00 0.16 C ATOM 1050 O GLY A 70 3.118 -4.621 -7.287 1.00 0.17 O ATOM 0 H GLY A 70 -1.032 -4.910 -6.501 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.516 -5.951 -5.879 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.663 -6.016 -7.408 1.00 0.20 H new ATOM 1054 N ASP A 71 1.438 -3.178 -7.533 1.00 0.15 N ATOM 1055 CA ASP A 71 2.305 -2.156 -8.088 1.00 0.16 C ATOM 1056 C ASP A 71 3.108 -1.600 -6.947 1.00 0.14 C ATOM 1057 O ASP A 71 4.334 -1.453 -7.030 1.00 0.15 O ATOM 1058 CB ASP A 71 1.515 -1.023 -8.694 1.00 0.21 C ATOM 1059 CG ASP A 71 2.274 -0.316 -9.811 1.00 0.31 C ATOM 1060 OD1 ASP A 71 3.436 0.084 -9.623 1.00 0.46 O ATOM 1061 OD2 ASP A 71 1.724 -0.186 -10.928 1.00 0.62 O ATOM 0 H ASP A 71 0.457 -2.914 -7.446 1.00 0.15 H new ATOM 0 HA ASP A 71 2.924 -2.596 -8.870 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.574 -1.409 -9.086 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.264 -0.302 -7.916 1.00 0.21 H new ATOM 1066 N ALA A 72 2.393 -1.338 -5.850 1.00 0.15 N ATOM 1067 CA ALA A 72 2.982 -0.876 -4.613 1.00 0.16 C ATOM 1068 C ALA A 72 4.002 -1.880 -4.159 1.00 0.15 C ATOM 1069 O ALA A 72 5.147 -1.548 -3.985 1.00 0.17 O ATOM 1070 CB ALA A 72 1.903 -0.727 -3.568 1.00 0.21 C ATOM 0 H ALA A 72 1.380 -1.445 -5.806 1.00 0.15 H new ATOM 0 HA ALA A 72 3.463 0.090 -4.764 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.346 -0.379 -2.635 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.162 -0.004 -3.910 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.421 -1.690 -3.403 1.00 0.21 H new ATOM 1076 N THR A 73 3.578 -3.127 -4.058 1.00 0.14 N ATOM 1077 CA THR A 73 4.422 -4.244 -3.655 1.00 0.16 C ATOM 1078 C THR A 73 5.685 -4.333 -4.532 1.00 0.18 C ATOM 1079 O THR A 73 6.761 -4.546 -4.033 1.00 0.28 O ATOM 1080 CB THR A 73 3.620 -5.567 -3.733 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.458 -5.467 -2.897 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.447 -6.749 -3.274 1.00 0.19 C ATOM 0 H THR A 73 2.616 -3.400 -4.258 1.00 0.14 H new ATOM 0 HA THR A 73 4.740 -4.077 -2.626 1.00 0.16 H new ATOM 0 HB THR A 73 3.337 -5.726 -4.774 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.707 -5.118 -3.421 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.851 -7.659 -3.343 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.329 -6.844 -3.908 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.758 -6.596 -2.240 1.00 0.19 H new ATOM 1090 N LYS A 74 5.525 -4.083 -5.817 1.00 0.15 N ATOM 1091 CA LYS A 74 6.608 -4.130 -6.788 1.00 0.18 C ATOM 1092 C LYS A 74 7.660 -3.109 -6.405 1.00 0.18 C ATOM 1093 O LYS A 74 8.845 -3.429 -6.291 1.00 0.26 O ATOM 1094 CB LYS A 74 5.987 -3.876 -8.210 1.00 0.23 C ATOM 1095 CG LYS A 74 6.922 -3.709 -9.430 1.00 0.39 C ATOM 1096 CD LYS A 74 7.658 -2.363 -9.440 1.00 1.21 C ATOM 1097 CE LYS A 74 6.696 -1.164 -9.334 1.00 1.65 C ATOM 1098 NZ LYS A 74 5.721 -1.079 -10.438 1.00 2.01 N ATOM 0 H LYS A 74 4.624 -3.837 -6.226 1.00 0.15 H new ATOM 0 HA LYS A 74 7.105 -5.100 -6.805 1.00 0.18 H new ATOM 0 HB2 LYS A 74 5.314 -4.706 -8.425 1.00 0.23 H new ATOM 0 HB3 LYS A 74 5.374 -2.977 -8.143 1.00 0.23 H new ATOM 0 HG2 LYS A 74 7.654 -4.517 -9.434 1.00 0.39 H new ATOM 0 HG3 LYS A 74 6.337 -3.804 -10.345 1.00 0.39 H new ATOM 0 HD2 LYS A 74 8.364 -2.333 -8.610 1.00 1.21 H new ATOM 0 HD3 LYS A 74 8.240 -2.278 -10.358 1.00 1.21 H new ATOM 0 HE2 LYS A 74 6.156 -1.227 -8.389 1.00 1.65 H new ATOM 0 HE3 LYS A 74 7.280 -0.244 -9.307 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 5.016 -0.345 -10.223 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 6.216 -0.836 -11.320 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 5.243 -1.996 -10.551 1.00 2.01 H new ATOM 1112 N TYR A 75 7.193 -1.911 -6.149 1.00 0.15 N ATOM 1113 CA TYR A 75 8.016 -0.798 -5.807 1.00 0.16 C ATOM 1114 C TYR A 75 8.627 -1.009 -4.439 1.00 0.16 C ATOM 1115 O TYR A 75 9.831 -0.877 -4.251 1.00 0.18 O ATOM 1116 CB TYR A 75 7.122 0.434 -5.804 1.00 0.22 C ATOM 1117 CG TYR A 75 7.797 1.728 -5.464 1.00 0.26 C ATOM 1118 CD1 TYR A 75 7.870 2.167 -4.158 1.00 0.32 C ATOM 1119 CD2 TYR A 75 8.345 2.516 -6.451 1.00 0.49 C ATOM 1120 CE1 TYR A 75 8.471 3.353 -3.842 1.00 0.37 C ATOM 1121 CE2 TYR A 75 8.947 3.715 -6.148 1.00 0.56 C ATOM 1122 CZ TYR A 75 9.009 4.129 -4.832 1.00 0.44 C ATOM 1123 OH TYR A 75 9.595 5.331 -4.512 1.00 0.50 O ATOM 0 H TYR A 75 6.198 -1.687 -6.176 1.00 0.15 H new ATOM 0 HA TYR A 75 8.831 -0.679 -6.521 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.666 0.532 -6.789 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.312 0.270 -5.093 1.00 0.22 H new ATOM 0 HD1 TYR A 75 7.444 1.562 -3.371 1.00 0.32 H new ATOM 0 HD2 TYR A 75 8.302 2.188 -7.479 1.00 0.49 H new ATOM 0 HE1 TYR A 75 8.521 3.677 -2.813 1.00 0.37 H new ATOM 0 HE2 TYR A 75 9.367 4.327 -6.932 1.00 0.56 H new ATOM 0 HH TYR A 75 9.230 6.036 -5.087 1.00 0.50 H new ATOM 1133 N ILE A 76 7.788 -1.359 -3.501 1.00 0.16 N ATOM 1134 CA ILE A 76 8.179 -1.526 -2.137 1.00 0.18 C ATOM 1135 C ILE A 76 9.174 -2.673 -1.973 1.00 0.21 C ATOM 1136 O ILE A 76 10.090 -2.567 -1.203 1.00 0.32 O ATOM 1137 CB ILE A 76 6.942 -1.699 -1.187 1.00 0.18 C ATOM 1138 CG1 ILE A 76 5.984 -0.514 -1.333 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.380 -1.805 0.261 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.747 -0.600 -0.455 1.00 0.21 C ATOM 0 H ILE A 76 6.798 -1.538 -3.672 1.00 0.16 H new ATOM 0 HA ILE A 76 8.685 -0.608 -1.839 1.00 0.18 H new ATOM 0 HB ILE A 76 6.432 -2.619 -1.474 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.521 0.404 -1.095 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.672 -0.440 -2.375 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.504 -1.924 0.898 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.036 -2.667 0.381 1.00 0.28 H new ATOM 0 HG23 ILE A 76 7.916 -0.900 0.546 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.122 0.278 -0.620 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.184 -1.499 -0.707 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.046 -0.641 0.592 1.00 0.21 H new ATOM 1152 N LEU A 77 9.006 -3.735 -2.732 1.00 0.19 N ATOM 1153 CA LEU A 77 9.875 -4.897 -2.628 1.00 0.23 C ATOM 1154 C LEU A 77 11.230 -4.567 -3.255 1.00 0.29 C ATOM 1155 O LEU A 77 12.274 -4.831 -2.676 1.00 0.34 O ATOM 1156 CB LEU A 77 9.217 -6.108 -3.329 1.00 0.23 C ATOM 1157 CG LEU A 77 9.655 -7.515 -2.880 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.746 -8.555 -3.495 1.00 0.92 C ATOM 1159 CD2 LEU A 77 11.095 -7.816 -3.248 1.00 0.87 C ATOM 0 H LEU A 77 8.271 -3.821 -3.434 1.00 0.19 H new ATOM 0 HA LEU A 77 10.028 -5.156 -1.580 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.139 -6.031 -3.190 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.408 -6.022 -4.399 1.00 0.23 H new ATOM 0 HG LEU A 77 9.581 -7.546 -1.793 1.00 0.34 H new ATOM 0 HD11 LEU A 77 9.060 -9.548 -3.174 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.720 -8.377 -3.173 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.802 -8.490 -4.582 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.355 -8.819 -2.910 1.00 0.87 H new ATOM 0 HD22 LEU A 77 11.214 -7.755 -4.330 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.752 -7.090 -2.769 1.00 0.87 H new ATOM 1171 N ASP A 78 11.190 -3.932 -4.412 1.00 0.33 N ATOM 1172 CA ASP A 78 12.409 -3.556 -5.148 1.00 0.41 C ATOM 1173 C ASP A 78 13.248 -2.559 -4.348 1.00 0.45 C ATOM 1174 O ASP A 78 14.471 -2.563 -4.403 1.00 0.53 O ATOM 1175 CB ASP A 78 12.025 -2.944 -6.505 1.00 0.43 C ATOM 1176 CG ASP A 78 13.213 -2.498 -7.333 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.767 -3.325 -8.095 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.594 -1.316 -7.270 1.00 0.54 O ATOM 0 H ASP A 78 10.324 -3.659 -4.875 1.00 0.33 H new ATOM 0 HA ASP A 78 13.006 -4.454 -5.306 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.452 -3.676 -7.074 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.371 -2.089 -6.335 1.00 0.43 H new ATOM 1183 N HIS A 79 12.571 -1.742 -3.585 1.00 0.41 N ATOM 1184 CA HIS A 79 13.193 -0.682 -2.801 1.00 0.47 C ATOM 1185 C HIS A 79 13.360 -1.061 -1.315 1.00 0.52 C ATOM 1186 O HIS A 79 13.710 -0.200 -0.489 1.00 0.74 O ATOM 1187 CB HIS A 79 12.406 0.625 -2.940 1.00 0.47 C ATOM 1188 CG HIS A 79 12.497 1.291 -4.286 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.208 2.440 -4.506 1.00 0.73 N ATOM 1190 CD2 HIS A 79 11.920 0.988 -5.472 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.067 2.816 -5.752 1.00 0.79 C ATOM 1192 NE2 HIS A 79 12.290 1.952 -6.363 1.00 0.67 N ATOM 0 H HIS A 79 11.557 -1.786 -3.482 1.00 0.41 H new ATOM 0 HA HIS A 79 14.195 -0.538 -3.204 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.357 0.423 -2.723 1.00 0.47 H new ATOM 0 HB3 HIS A 79 12.759 1.325 -2.182 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.284 0.139 -5.675 1.00 0.53 H new ATOM 0 HE1 HIS A 79 13.515 3.690 -6.202 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.009 1.995 -7.343 1.00 0.67 H new ATOM 1201 N GLN A 80 13.048 -2.319 -0.977 1.00 0.47 N ATOM 1202 CA GLN A 80 13.116 -2.832 0.418 1.00 0.52 C ATOM 1203 C GLN A 80 14.449 -2.581 1.107 1.00 0.62 C ATOM 1204 O GLN A 80 15.508 -2.517 0.469 1.00 0.89 O ATOM 1205 CB GLN A 80 12.861 -4.338 0.468 1.00 0.64 C ATOM 1206 CG GLN A 80 11.419 -4.729 0.421 1.00 0.53 C ATOM 1207 CD GLN A 80 10.677 -4.322 1.663 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.229 -4.291 2.756 1.00 1.07 O ATOM 1209 NE2 GLN A 80 9.453 -3.976 1.510 1.00 0.53 N ATOM 0 H GLN A 80 12.741 -3.017 -1.654 1.00 0.47 H new ATOM 0 HA GLN A 80 12.341 -2.276 0.946 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.378 -4.808 -0.368 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.302 -4.737 1.381 1.00 0.64 H new ATOM 0 HG2 GLN A 80 10.948 -4.269 -0.448 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.342 -5.809 0.291 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.024 -4.014 0.585 1.00 0.53 H new ATOM 0 HE22 GLN A 80 8.907 -3.663 2.313 1.00 0.53 H new ATOM 1218 N ALA A 81 14.386 -2.479 2.405 1.00 0.73 N ATOM 1219 CA ALA A 81 15.546 -2.363 3.231 1.00 0.89 C ATOM 1220 C ALA A 81 15.360 -3.289 4.423 1.00 1.93 C ATOM 1221 O ALA A 81 15.590 -4.501 4.283 1.00 2.48 O ATOM 1222 CB ALA A 81 15.739 -0.921 3.679 1.00 1.57 C ATOM 1223 OXT ALA A 81 14.912 -2.836 5.494 1.00 2.75 O ATOM 0 H ALA A 81 13.508 -2.474 2.925 1.00 0.73 H new ATOM 0 HA ALA A 81 16.441 -2.648 2.677 1.00 0.89 H new ATOM 0 HB1 ALA A 81 16.627 -0.851 4.307 1.00 1.57 H new ATOM 0 HB2 ALA A 81 15.862 -0.282 2.805 1.00 1.57 H new ATOM 0 HB3 ALA A 81 14.867 -0.596 4.246 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.072 9.692 -3.161 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.299 10.552 -3.220 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.521 9.161 -4.430 1.00 1.10 O HETATM 1233 O27 SXH A 101 -6.956 10.558 -2.445 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.664 9.929 -2.163 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.595 10.935 -1.727 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.436 11.961 -2.830 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.054 11.636 -0.461 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.223 10.163 -1.410 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.379 9.351 -0.284 1.00 1.96 O HETATM 1240 C34 SXH A 101 -2.898 9.203 -2.499 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.082 7.983 -2.306 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.443 9.687 -3.589 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.102 8.918 -4.736 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.240 8.944 -5.745 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.221 7.777 -5.665 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.090 7.613 -6.533 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.052 6.952 -4.662 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.847 5.790 -4.440 1.00 0.93 C HETATM 1249 C43 SXH A 101 -3.962 4.623 -4.155 1.00 0.65 C HETATM 1250 S1 SXH A 101 -4.837 3.151 -4.342 1.00 1.15 S HETATM 1251 C1 SXH A 101 -3.511 1.988 -4.471 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.684 0.840 -4.908 1.00 1.38 O HETATM 1253 C2 SXH A 101 -2.123 2.457 -3.992 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.491 1.524 -2.986 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.192 2.089 -2.445 1.00 0.62 C HETATM 1256 C5 SXH A 101 0.317 1.277 -1.263 1.00 0.60 C HETATM 1257 C6 SXH A 101 1.599 1.885 -0.736 1.00 0.67 C HETATM 0 HO33 SXH A 101 -3.353 8.409 -0.554 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.304 7.154 -3.998 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.315 10.698 -3.641 1.00 0.83 H new HETATM 0 H43A SXH A 101 -3.106 4.634 -4.830 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.526 5.956 -3.604 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.796 9.872 -5.614 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.194 9.314 -5.191 1.00 1.02 H new HETATM 0 H31B SXH A 101 -5.991 12.159 -0.654 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.206 10.900 0.328 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.129 11.462 -3.749 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.386 12.470 -2.993 1.00 1.22 H new HETATM 0 H28A SXH A 101 -5.793 9.181 -1.381 1.00 0.52 H new HETATM 0 H6B SXH A 101 2.352 1.885 -1.524 1.00 0.67 H new HETATM 0 H6A SXH A 101 1.411 2.909 -0.414 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.959 1.299 0.110 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.436 1.254 -0.475 1.00 0.60 H new HETATM 0 H5 SXH A 101 0.492 0.245 -1.567 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.560 2.096 -3.234 1.00 0.62 H new HETATM 0 H43 SXH A 101 -3.569 4.695 -3.141 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.463 5.586 -5.316 1.00 0.93 H new HETATM 0 H4 SXH A 101 -0.343 3.124 -2.139 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.184 1.351 -2.163 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.812 8.967 -6.747 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.890 7.890 -4.443 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.457 10.928 -1.283 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.296 12.353 -0.147 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.678 12.690 -2.542 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.302 0.557 -3.453 1.00 0.46 H new HETATM 0 H2A SXH A 101 -1.462 2.553 -4.854 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.319 9.403 -3.053 1.00 0.52 H new HETATM 0 H2 SXH A 101 -2.215 3.449 -3.549 1.00 0.61 H new