USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=15 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= 0.879 (180deg=0.845) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.848 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.724 F(o=-3.2,f=-0.72) USER MOD Single : A 16 ASN :FLIP amide:sc= -2.33 F(o=-3,f=-2.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -107:sc= 0.522 (180deg=0) USER MOD Single : A 31 SER OG : rot 28:sc= 1.24 USER MOD Single : A 33 THR OG1 : rot 140:sc= -0.166 USER MOD Single : A 42 SER OG : rot -160:sc= -0.269 USER MOD Single : A 43 MET CE :methyl 176:sc= -2.3! (180deg=-2.45) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -137:sc= 0.58 (180deg=-0.0227) USER MOD Single : A 65 ASN : amide:sc= 1.28 K(o=1.3,f=-0.038) USER MOD Single : A 67 LYS NZ :NH3+ 170:sc= 0.113 (180deg=-0.0156) USER MOD Single : A 68 THR OG1 : rot -110:sc= -1.31! USER MOD Single : A 73 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot -168:sc= 0.108 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN : amide:sc= -5.17! C(o=-5.2!,f=-11!) USER MOD Single : A 101 SXH O33 : rot 171:sc= -1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.034 -6.860 4.791 1.00 1.43 N ATOM 2 CA ALA A 1 13.381 -7.000 3.500 1.00 0.89 C ATOM 3 C ALA A 1 12.194 -7.967 3.574 1.00 0.84 C ATOM 4 O ALA A 1 12.344 -9.144 3.948 1.00 1.31 O ATOM 5 CB ALA A 1 14.378 -7.460 2.449 1.00 1.02 C ATOM 0 H1 ALA A 1 14.863 -6.239 4.695 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.368 -6.446 5.474 1.00 1.43 H new ATOM 0 H3 ALA A 1 14.339 -7.795 5.129 1.00 1.43 H new ATOM 0 HA ALA A 1 12.994 -6.022 3.214 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.873 -7.560 1.488 1.00 1.02 H new ATOM 0 HB2 ALA A 1 15.180 -6.727 2.363 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.796 -8.423 2.741 1.00 1.02 H new ATOM 13 N ALA A 2 11.016 -7.460 3.241 1.00 0.70 N ATOM 14 CA ALA A 2 9.788 -8.244 3.186 1.00 0.62 C ATOM 15 C ALA A 2 9.647 -8.896 1.807 1.00 0.65 C ATOM 16 O ALA A 2 10.515 -8.725 0.949 1.00 0.87 O ATOM 17 CB ALA A 2 8.589 -7.353 3.470 1.00 0.59 C ATOM 0 H ALA A 2 10.883 -6.478 2.998 1.00 0.70 H new ATOM 0 HA ALA A 2 9.831 -9.027 3.944 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.676 -7.947 3.427 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.689 -6.913 4.462 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.541 -6.559 2.725 1.00 0.59 H new ATOM 23 N THR A 3 8.559 -9.591 1.573 1.00 0.51 N ATOM 24 CA THR A 3 8.368 -10.280 0.331 1.00 0.54 C ATOM 25 C THR A 3 7.064 -9.818 -0.263 1.00 0.42 C ATOM 26 O THR A 3 6.449 -8.903 0.288 1.00 0.37 O ATOM 27 CB THR A 3 8.354 -11.811 0.533 1.00 0.64 C ATOM 28 OG1 THR A 3 7.384 -12.142 1.533 1.00 0.63 O ATOM 29 CG2 THR A 3 9.723 -12.330 0.958 1.00 0.82 C ATOM 0 H THR A 3 7.790 -9.691 2.236 1.00 0.51 H new ATOM 0 HA THR A 3 9.195 -10.053 -0.341 1.00 0.54 H new ATOM 0 HB THR A 3 8.097 -12.282 -0.416 1.00 0.64 H new ATOM 0 HG1 THR A 3 7.369 -13.113 1.665 1.00 0.63 H new ATOM 0 HG21 THR A 3 9.677 -13.411 1.091 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.458 -12.090 0.189 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.014 -11.861 1.898 1.00 0.82 H new ATOM 37 N GLN A 4 6.607 -10.464 -1.315 1.00 0.44 N ATOM 38 CA GLN A 4 5.371 -10.091 -1.973 1.00 0.42 C ATOM 39 C GLN A 4 4.222 -10.199 -1.000 1.00 0.38 C ATOM 40 O GLN A 4 3.524 -9.220 -0.758 1.00 0.38 O ATOM 41 CB GLN A 4 5.170 -10.944 -3.263 1.00 0.52 C ATOM 42 CG GLN A 4 3.913 -10.656 -4.123 1.00 0.66 C ATOM 43 CD GLN A 4 2.650 -11.370 -3.646 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.870 -10.722 -2.831 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 2.378 -12.501 -4.054 1.00 0.63 N flip ATOM 0 H GLN A 4 7.081 -11.262 -1.738 1.00 0.44 H new ATOM 0 HA GLN A 4 5.415 -9.051 -2.295 1.00 0.42 H new ATOM 0 HB2 GLN A 4 6.048 -10.810 -3.895 1.00 0.52 H new ATOM 0 HB3 GLN A 4 5.145 -11.994 -2.971 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.729 -9.582 -4.129 1.00 0.66 H new ATOM 0 HG3 GLN A 4 4.116 -10.950 -5.153 1.00 0.66 H new ATOM 0 HE21 GLN A 4 3.013 -12.979 -4.693 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.517 -12.959 -3.753 1.00 0.63 H new ATOM 54 N GLU A 5 4.070 -11.358 -0.397 1.00 0.40 N ATOM 55 CA GLU A 5 3.000 -11.599 0.532 1.00 0.46 C ATOM 56 C GLU A 5 3.133 -10.714 1.768 1.00 0.37 C ATOM 57 O GLU A 5 2.146 -10.199 2.269 1.00 0.37 O ATOM 58 CB GLU A 5 2.977 -13.065 0.931 1.00 0.63 C ATOM 59 CG GLU A 5 1.823 -13.427 1.825 1.00 1.35 C ATOM 60 CD GLU A 5 1.815 -14.874 2.192 1.00 1.79 C ATOM 61 OE1 GLU A 5 1.201 -15.679 1.463 1.00 2.08 O ATOM 62 OE2 GLU A 5 2.434 -15.238 3.204 1.00 2.43 O ATOM 0 H GLU A 5 4.688 -12.157 -0.541 1.00 0.40 H new ATOM 0 HA GLU A 5 2.060 -11.349 0.041 1.00 0.46 H new ATOM 0 HB2 GLU A 5 2.934 -13.678 0.030 1.00 0.63 H new ATOM 0 HB3 GLU A 5 3.910 -13.310 1.439 1.00 0.63 H new ATOM 0 HG2 GLU A 5 1.869 -12.826 2.733 1.00 1.35 H new ATOM 0 HG3 GLU A 5 0.888 -13.178 1.324 1.00 1.35 H new ATOM 69 N GLU A 6 4.359 -10.505 2.222 1.00 0.36 N ATOM 70 CA GLU A 6 4.593 -9.716 3.430 1.00 0.37 C ATOM 71 C GLU A 6 4.241 -8.259 3.239 1.00 0.29 C ATOM 72 O GLU A 6 3.621 -7.656 4.110 1.00 0.31 O ATOM 73 CB GLU A 6 6.013 -9.859 3.936 1.00 0.46 C ATOM 74 CG GLU A 6 6.357 -11.261 4.361 1.00 0.67 C ATOM 75 CD GLU A 6 5.448 -11.763 5.443 1.00 1.38 C ATOM 76 OE1 GLU A 6 5.638 -11.399 6.611 1.00 1.91 O ATOM 77 OE2 GLU A 6 4.530 -12.547 5.153 1.00 2.07 O ATOM 0 H GLU A 6 5.204 -10.866 1.779 1.00 0.36 H new ATOM 0 HA GLU A 6 3.924 -10.121 4.189 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.703 -9.545 3.153 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.160 -9.185 4.780 1.00 0.46 H new ATOM 0 HG2 GLU A 6 6.295 -11.926 3.499 1.00 0.67 H new ATOM 0 HG3 GLU A 6 7.388 -11.290 4.713 1.00 0.67 H new ATOM 84 N ILE A 7 4.650 -7.679 2.117 1.00 0.24 N ATOM 85 CA ILE A 7 4.278 -6.317 1.800 1.00 0.19 C ATOM 86 C ILE A 7 2.774 -6.222 1.691 1.00 0.17 C ATOM 87 O ILE A 7 2.158 -5.343 2.288 1.00 0.20 O ATOM 88 CB ILE A 7 4.927 -5.885 0.489 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.429 -5.926 0.657 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.464 -4.483 0.089 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.171 -5.775 -0.618 1.00 0.25 C ATOM 0 H ILE A 7 5.237 -8.133 1.418 1.00 0.24 H new ATOM 0 HA ILE A 7 4.626 -5.655 2.593 1.00 0.19 H new ATOM 0 HB ILE A 7 4.629 -6.566 -0.308 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.732 -5.133 1.341 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.709 -6.871 1.121 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.940 -4.196 -0.849 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.381 -4.480 -0.038 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.740 -3.772 0.868 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.243 -5.814 -0.422 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.897 -6.583 -1.297 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.920 -4.817 -1.074 1.00 0.25 H new ATOM 103 N VAL A 8 2.196 -7.161 0.968 1.00 0.15 N ATOM 104 CA VAL A 8 0.738 -7.204 0.776 1.00 0.15 C ATOM 105 C VAL A 8 0.016 -7.258 2.124 1.00 0.17 C ATOM 106 O VAL A 8 -0.850 -6.430 2.398 1.00 0.19 O ATOM 107 CB VAL A 8 0.314 -8.402 -0.126 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.197 -8.597 -0.127 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.772 -8.147 -1.539 1.00 0.18 C ATOM 0 H VAL A 8 2.704 -7.911 0.498 1.00 0.15 H new ATOM 0 HA VAL A 8 0.446 -6.287 0.264 1.00 0.15 H new ATOM 0 HB VAL A 8 0.777 -9.304 0.274 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.455 -9.441 -0.767 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.539 -8.794 0.889 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.680 -7.695 -0.504 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.477 -8.983 -2.173 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.314 -7.230 -1.910 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.857 -8.043 -1.557 1.00 0.18 H new ATOM 119 N ALA A 9 0.407 -8.204 2.961 1.00 0.19 N ATOM 120 CA ALA A 9 -0.185 -8.378 4.276 1.00 0.22 C ATOM 121 C ALA A 9 0.009 -7.146 5.150 1.00 0.18 C ATOM 122 O ALA A 9 -0.889 -6.767 5.878 1.00 0.20 O ATOM 123 CB ALA A 9 0.398 -9.595 4.956 1.00 0.28 C ATOM 0 H ALA A 9 1.145 -8.874 2.747 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.257 -8.522 4.138 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.055 -9.713 5.941 1.00 0.28 H new ATOM 0 HB2 ALA A 9 0.194 -10.481 4.354 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.475 -9.470 5.065 1.00 0.28 H new ATOM 129 N GLY A 10 1.160 -6.498 5.021 1.00 0.17 N ATOM 130 CA GLY A 10 1.467 -5.341 5.812 1.00 0.17 C ATOM 131 C GLY A 10 0.628 -4.174 5.400 1.00 0.15 C ATOM 132 O GLY A 10 0.116 -3.455 6.237 1.00 0.18 O ATOM 0 H GLY A 10 1.894 -6.767 4.366 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.298 -5.561 6.866 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.522 -5.091 5.704 1.00 0.17 H new ATOM 136 N LEU A 11 0.472 -4.002 4.098 1.00 0.14 N ATOM 137 CA LEU A 11 -0.381 -2.963 3.561 1.00 0.14 C ATOM 138 C LEU A 11 -1.802 -3.230 3.967 1.00 0.13 C ATOM 139 O LEU A 11 -2.487 -2.340 4.447 1.00 0.15 O ATOM 140 CB LEU A 11 -0.290 -2.914 2.032 1.00 0.14 C ATOM 141 CG LEU A 11 1.073 -2.576 1.440 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.009 -2.593 -0.076 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.542 -1.228 1.935 1.00 0.26 C ATOM 0 H LEU A 11 0.931 -4.576 3.390 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.050 -2.003 3.957 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.600 -3.883 1.641 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -1.010 -2.179 1.671 1.00 0.14 H new ATOM 0 HG LEU A 11 1.790 -3.331 1.764 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.990 -2.350 -0.484 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.710 -3.584 -0.416 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.281 -1.857 -0.418 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.517 -1.001 1.503 1.00 0.26 H new ATOM 0 HD22 LEU A 11 0.826 -0.462 1.637 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.622 -1.247 3.022 1.00 0.26 H new ATOM 155 N ALA A 12 -2.211 -4.486 3.833 1.00 0.12 N ATOM 156 CA ALA A 12 -3.558 -4.907 4.147 1.00 0.13 C ATOM 157 C ALA A 12 -3.873 -4.613 5.571 1.00 0.13 C ATOM 158 O ALA A 12 -4.888 -4.046 5.852 1.00 0.15 O ATOM 159 CB ALA A 12 -3.743 -6.372 3.883 1.00 0.14 C ATOM 0 H ALA A 12 -1.609 -5.240 3.501 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.239 -4.350 3.503 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.765 -6.660 4.128 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.550 -6.579 2.830 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -3.048 -6.943 4.498 1.00 0.14 H new ATOM 165 N GLU A 13 -2.953 -4.964 6.439 1.00 0.13 N ATOM 166 CA GLU A 13 -3.019 -4.752 7.863 1.00 0.18 C ATOM 167 C GLU A 13 -3.389 -3.300 8.173 1.00 0.18 C ATOM 168 O GLU A 13 -4.260 -3.025 8.998 1.00 0.27 O ATOM 169 CB GLU A 13 -1.643 -5.172 8.392 1.00 0.27 C ATOM 170 CG GLU A 13 -0.967 -4.272 9.369 1.00 0.28 C ATOM 171 CD GLU A 13 -1.469 -4.406 10.774 1.00 0.55 C ATOM 172 OE1 GLU A 13 -1.506 -5.553 11.283 1.00 0.76 O ATOM 173 OE2 GLU A 13 -1.725 -3.377 11.427 1.00 0.66 O ATOM 0 H GLU A 13 -2.092 -5.430 6.153 1.00 0.13 H new ATOM 0 HA GLU A 13 -3.798 -5.338 8.352 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -1.749 -6.152 8.858 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -0.979 -5.296 7.536 1.00 0.27 H new ATOM 0 HG2 GLU A 13 0.103 -4.478 9.356 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.097 -3.239 9.045 1.00 0.28 H new ATOM 180 N ILE A 14 -2.792 -2.401 7.444 1.00 0.13 N ATOM 181 CA ILE A 14 -3.054 -0.991 7.607 1.00 0.13 C ATOM 182 C ILE A 14 -4.451 -0.641 7.004 1.00 0.13 C ATOM 183 O ILE A 14 -5.294 -0.011 7.657 1.00 0.17 O ATOM 184 CB ILE A 14 -1.952 -0.188 6.908 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.581 -0.680 7.380 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.110 1.267 7.283 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.562 -0.222 6.510 1.00 0.25 C ATOM 0 H ILE A 14 -2.109 -2.620 6.719 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.061 -0.737 8.667 1.00 0.13 H new ATOM 0 HB ILE A 14 -2.028 -0.313 5.828 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.412 -0.332 8.399 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.587 -1.770 7.412 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.333 1.855 6.794 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.090 1.621 6.962 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.021 1.376 8.364 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.500 -0.610 6.908 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.418 -0.592 5.495 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.596 0.867 6.498 1.00 0.25 H new ATOM 199 N VAL A 15 -4.670 -1.059 5.758 1.00 0.10 N ATOM 200 CA VAL A 15 -5.930 -0.877 5.023 1.00 0.11 C ATOM 201 C VAL A 15 -7.123 -1.445 5.806 1.00 0.12 C ATOM 202 O VAL A 15 -8.215 -0.900 5.739 1.00 0.17 O ATOM 203 CB VAL A 15 -5.846 -1.556 3.631 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.110 -1.355 2.812 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.673 -1.013 2.879 1.00 0.15 C ATOM 0 H VAL A 15 -3.959 -1.547 5.213 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.085 0.194 4.894 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.729 -2.627 3.797 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.001 -1.849 1.847 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.960 -1.782 3.344 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.277 -0.289 2.657 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.615 -1.491 1.901 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.790 0.063 2.751 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.758 -1.215 3.436 1.00 0.15 H new ATOM 215 N ASN A 16 -6.893 -2.523 6.553 1.00 0.11 N ATOM 216 CA ASN A 16 -7.927 -3.132 7.411 1.00 0.15 C ATOM 217 C ASN A 16 -8.440 -2.129 8.406 1.00 0.19 C ATOM 218 O ASN A 16 -9.639 -1.977 8.579 1.00 0.27 O ATOM 219 CB ASN A 16 -7.421 -4.362 8.230 1.00 0.18 C ATOM 220 CG ASN A 16 -7.349 -5.702 7.506 1.00 0.32 C ATOM 221 OD1 ASN A 16 -6.902 -5.715 6.310 1.00 0.85 O flip ATOM 222 ND2 ASN A 16 -7.647 -6.749 8.082 1.00 0.15 N flip ATOM 0 H ASN A 16 -5.993 -3.002 6.586 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.704 -3.465 6.723 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.426 -4.129 8.608 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.072 -4.481 9.096 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -8.003 -6.722 9.038 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -7.538 -7.643 7.604 1.00 0.15 H new ATOM 229 N GLU A 17 -7.526 -1.425 9.026 1.00 0.21 N ATOM 230 CA GLU A 17 -7.858 -0.511 10.090 1.00 0.29 C ATOM 231 C GLU A 17 -8.499 0.781 9.594 1.00 0.27 C ATOM 232 O GLU A 17 -9.437 1.289 10.219 1.00 0.39 O ATOM 233 CB GLU A 17 -6.622 -0.194 10.932 1.00 0.40 C ATOM 234 CG GLU A 17 -5.986 -1.409 11.592 1.00 0.51 C ATOM 235 CD GLU A 17 -6.965 -2.188 12.434 1.00 1.42 C ATOM 236 OE1 GLU A 17 -7.521 -1.634 13.393 1.00 1.56 O ATOM 237 OE2 GLU A 17 -7.184 -3.390 12.172 1.00 2.35 O ATOM 0 H GLU A 17 -6.531 -1.469 8.807 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.602 -1.016 10.706 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.880 0.291 10.298 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.898 0.523 11.706 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -5.573 -2.062 10.823 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.153 -1.085 12.216 1.00 0.51 H new ATOM 244 N ILE A 18 -8.012 1.324 8.485 1.00 0.21 N ATOM 245 CA ILE A 18 -8.530 2.627 8.062 1.00 0.22 C ATOM 246 C ILE A 18 -9.617 2.482 6.989 1.00 0.23 C ATOM 247 O ILE A 18 -10.728 2.989 7.157 1.00 0.28 O ATOM 248 CB ILE A 18 -7.433 3.489 7.431 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.072 3.263 8.058 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.808 4.954 7.604 1.00 0.28 C ATOM 251 CD1 ILE A 18 -4.985 3.952 7.284 1.00 0.27 C ATOM 0 H ILE A 18 -7.296 0.912 7.886 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.927 3.090 8.966 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.361 3.209 6.380 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.078 3.631 9.084 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.865 2.194 8.104 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.036 5.582 7.159 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.761 5.146 7.111 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -7.896 5.184 8.666 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.024 3.767 7.764 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.963 3.565 6.265 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.179 5.024 7.261 1.00 0.27 H new ATOM 263 N ALA A 19 -9.297 1.792 5.882 1.00 0.21 N ATOM 264 CA ALA A 19 -10.282 1.618 4.804 1.00 0.26 C ATOM 265 C ALA A 19 -11.339 0.629 5.202 1.00 0.26 C ATOM 266 O ALA A 19 -12.539 0.894 5.090 1.00 0.44 O ATOM 267 CB ALA A 19 -9.624 1.160 3.504 1.00 0.28 C ATOM 0 H ALA A 19 -8.390 1.357 5.712 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.741 2.592 4.634 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.385 1.043 2.733 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -8.894 1.904 3.184 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.122 0.206 3.666 1.00 0.28 H new ATOM 273 N GLY A 20 -10.898 -0.486 5.692 1.00 0.18 N ATOM 274 CA GLY A 20 -11.791 -1.531 6.045 1.00 0.22 C ATOM 275 C GLY A 20 -11.689 -2.679 5.084 1.00 0.18 C ATOM 276 O GLY A 20 -12.554 -3.548 5.069 1.00 0.27 O ATOM 0 H GLY A 20 -9.913 -0.692 5.856 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.569 -1.877 7.054 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.813 -1.152 6.056 1.00 0.22 H new ATOM 280 N ILE A 21 -10.642 -2.680 4.243 1.00 0.14 N ATOM 281 CA ILE A 21 -10.441 -3.785 3.341 1.00 0.15 C ATOM 282 C ILE A 21 -9.683 -4.847 4.075 1.00 0.16 C ATOM 283 O ILE A 21 -8.545 -4.612 4.460 1.00 0.17 O ATOM 284 CB ILE A 21 -9.652 -3.380 2.079 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.390 -2.284 1.348 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.446 -4.581 1.166 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.800 -2.662 0.998 1.00 0.25 C ATOM 0 H ILE A 21 -9.945 -1.938 4.181 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.417 -4.141 3.010 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.672 -3.011 2.380 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.403 -1.386 1.966 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.849 -2.035 0.435 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.888 -4.274 0.282 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.888 -5.351 1.698 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.415 -4.978 0.863 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.279 -1.835 0.474 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.792 -3.542 0.355 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.354 -2.884 1.910 1.00 0.25 H new ATOM 299 N PRO A 22 -10.306 -6.008 4.295 1.00 0.21 N ATOM 300 CA PRO A 22 -9.720 -7.104 5.061 1.00 0.24 C ATOM 301 C PRO A 22 -8.471 -7.698 4.394 1.00 0.21 C ATOM 302 O PRO A 22 -8.218 -7.488 3.195 1.00 0.21 O ATOM 303 CB PRO A 22 -10.835 -8.146 5.109 1.00 0.33 C ATOM 304 CG PRO A 22 -12.073 -7.422 4.750 1.00 0.33 C ATOM 305 CD PRO A 22 -11.649 -6.355 3.804 1.00 0.25 C ATOM 0 HA PRO A 22 -9.384 -6.767 6.042 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.641 -8.960 4.411 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.914 -8.590 6.102 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.799 -8.091 4.287 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.549 -6.997 5.633 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.625 -6.712 2.774 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.324 -5.499 3.829 1.00 0.25 H new ATOM 313 N VAL A 23 -7.714 -8.487 5.160 1.00 0.24 N ATOM 314 CA VAL A 23 -6.460 -9.066 4.670 1.00 0.29 C ATOM 315 C VAL A 23 -6.691 -10.180 3.653 1.00 0.35 C ATOM 316 O VAL A 23 -5.752 -10.670 3.032 1.00 0.51 O ATOM 317 CB VAL A 23 -5.502 -9.569 5.800 1.00 0.37 C ATOM 318 CG1 VAL A 23 -4.988 -8.422 6.650 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.195 -10.597 6.679 1.00 0.90 C ATOM 0 H VAL A 23 -7.947 -8.740 6.120 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.960 -8.234 4.175 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.648 -10.039 5.313 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.326 -8.811 7.424 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.439 -7.721 6.021 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.829 -7.909 7.116 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.509 -10.932 7.457 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.075 -10.148 7.140 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.499 -11.450 6.072 1.00 0.90 H new ATOM 329 N GLU A 24 -7.938 -10.563 3.482 1.00 0.37 N ATOM 330 CA GLU A 24 -8.305 -11.549 2.487 1.00 0.54 C ATOM 331 C GLU A 24 -8.524 -10.894 1.139 1.00 0.40 C ATOM 332 O GLU A 24 -8.298 -11.503 0.105 1.00 0.46 O ATOM 333 CB GLU A 24 -9.589 -12.286 2.883 1.00 0.87 C ATOM 334 CG GLU A 24 -10.763 -11.368 3.187 1.00 1.32 C ATOM 335 CD GLU A 24 -12.090 -12.069 3.178 1.00 2.07 C ATOM 336 OE1 GLU A 24 -12.333 -12.892 4.086 1.00 2.34 O ATOM 337 OE2 GLU A 24 -12.912 -11.823 2.271 1.00 2.99 O ATOM 0 H GLU A 24 -8.722 -10.202 4.025 1.00 0.37 H new ATOM 0 HA GLU A 24 -7.483 -12.262 2.424 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -9.870 -12.963 2.076 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -9.386 -12.902 3.759 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -10.611 -10.908 4.163 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -10.782 -10.561 2.454 1.00 1.32 H new ATOM 344 N ASP A 25 -8.919 -9.641 1.163 1.00 0.30 N ATOM 345 CA ASP A 25 -9.328 -8.969 -0.048 1.00 0.25 C ATOM 346 C ASP A 25 -8.129 -8.321 -0.726 1.00 0.20 C ATOM 347 O ASP A 25 -8.012 -8.364 -1.944 1.00 0.20 O ATOM 348 CB ASP A 25 -10.455 -7.965 0.266 1.00 0.31 C ATOM 349 CG ASP A 25 -11.223 -7.471 -0.960 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.450 -8.255 -1.906 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.710 -6.323 -0.948 1.00 0.53 O ATOM 0 H ASP A 25 -8.965 -9.068 2.006 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.731 -9.694 -0.755 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -11.158 -8.431 0.956 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -10.026 -7.106 0.781 1.00 0.31 H new ATOM 356 N VAL A 26 -7.226 -7.726 0.074 1.00 0.18 N ATOM 357 CA VAL A 26 -5.986 -7.151 -0.427 1.00 0.16 C ATOM 358 C VAL A 26 -5.093 -8.231 -1.054 1.00 0.16 C ATOM 359 O VAL A 26 -4.416 -9.001 -0.357 1.00 0.19 O ATOM 360 CB VAL A 26 -5.200 -6.444 0.712 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.855 -5.907 0.216 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.021 -5.318 1.312 1.00 0.18 C ATOM 0 H VAL A 26 -7.344 -7.635 1.083 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.254 -6.418 -1.188 1.00 0.16 H new ATOM 0 HB VAL A 26 -5.004 -7.188 1.484 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.332 -5.419 1.039 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.250 -6.732 -0.160 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.024 -5.187 -0.585 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.452 -4.837 2.107 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.255 -4.586 0.539 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -6.947 -5.721 1.721 1.00 0.18 H new ATOM 372 N LYS A 27 -5.204 -8.339 -2.333 1.00 0.21 N ATOM 373 CA LYS A 27 -4.367 -9.176 -3.143 1.00 0.25 C ATOM 374 C LYS A 27 -3.630 -8.231 -4.061 1.00 0.44 C ATOM 375 O LYS A 27 -4.107 -7.131 -4.272 1.00 1.20 O ATOM 376 CB LYS A 27 -5.218 -10.174 -3.938 1.00 0.26 C ATOM 377 CG LYS A 27 -6.006 -11.154 -3.077 1.00 0.36 C ATOM 378 CD LYS A 27 -5.085 -11.962 -2.180 1.00 1.43 C ATOM 379 CE LYS A 27 -5.862 -12.910 -1.286 1.00 1.66 C ATOM 380 NZ LYS A 27 -4.970 -13.644 -0.371 1.00 2.03 N ATOM 0 H LYS A 27 -5.905 -7.830 -2.870 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.676 -9.770 -2.546 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.915 -9.619 -4.566 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.566 -10.738 -4.606 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.725 -10.608 -2.466 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.577 -11.827 -3.717 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -4.387 -12.531 -2.794 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -4.491 -11.286 -1.565 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -6.595 -12.347 -0.708 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -6.417 -13.619 -1.901 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -5.534 -14.283 0.225 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -4.287 -14.200 -0.924 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -4.459 -12.968 0.232 1.00 2.03 H new ATOM 394 N LEU A 28 -2.507 -8.618 -4.613 1.00 0.34 N ATOM 395 CA LEU A 28 -1.692 -7.667 -5.371 1.00 0.34 C ATOM 396 C LEU A 28 -2.401 -7.065 -6.595 1.00 0.32 C ATOM 397 O LEU A 28 -2.277 -5.875 -6.868 1.00 0.46 O ATOM 398 CB LEU A 28 -0.320 -8.213 -5.745 1.00 0.56 C ATOM 399 CG LEU A 28 -0.178 -9.049 -6.999 1.00 0.58 C ATOM 400 CD1 LEU A 28 1.277 -9.059 -7.361 1.00 1.20 C ATOM 401 CD2 LEU A 28 -0.672 -10.467 -6.779 1.00 1.12 C ATOM 0 H LEU A 28 -2.131 -9.565 -4.561 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.536 -6.845 -4.672 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.358 -7.364 -5.837 1.00 0.56 H new ATOM 0 HB3 LEU A 28 0.034 -8.814 -4.907 1.00 0.56 H new ATOM 0 HG LEU A 28 -0.782 -8.623 -7.801 1.00 0.58 H new ATOM 0 HD11 LEU A 28 1.423 -9.653 -8.263 1.00 1.20 H new ATOM 0 HD12 LEU A 28 1.614 -8.038 -7.540 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.852 -9.493 -6.543 1.00 1.20 H new ATOM 0 HD21 LEU A 28 -0.556 -11.040 -7.699 1.00 1.12 H new ATOM 0 HD22 LEU A 28 -0.091 -10.935 -5.984 1.00 1.12 H new ATOM 0 HD23 LEU A 28 -1.724 -10.446 -6.495 1.00 1.12 H new ATOM 413 N ASP A 29 -3.232 -7.842 -7.232 1.00 0.34 N ATOM 414 CA ASP A 29 -3.915 -7.437 -8.460 1.00 0.46 C ATOM 415 C ASP A 29 -5.106 -6.527 -8.131 1.00 0.34 C ATOM 416 O ASP A 29 -5.766 -5.964 -9.008 1.00 0.56 O ATOM 417 CB ASP A 29 -4.347 -8.714 -9.204 1.00 0.79 C ATOM 418 CG ASP A 29 -5.218 -8.503 -10.427 1.00 1.41 C ATOM 419 OD1 ASP A 29 -6.449 -8.479 -10.284 1.00 2.12 O ATOM 420 OD2 ASP A 29 -4.682 -8.424 -11.557 1.00 1.85 O ATOM 0 H ASP A 29 -3.466 -8.785 -6.922 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.251 -6.859 -9.103 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -3.451 -9.255 -9.508 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -4.884 -9.355 -8.505 1.00 0.79 H new ATOM 425 N LYS A 30 -5.303 -6.297 -6.858 1.00 0.26 N ATOM 426 CA LYS A 30 -6.394 -5.558 -6.394 1.00 0.21 C ATOM 427 C LYS A 30 -5.988 -4.135 -6.289 1.00 0.22 C ATOM 428 O LYS A 30 -5.141 -3.766 -5.482 1.00 0.32 O ATOM 429 CB LYS A 30 -6.827 -6.053 -5.032 1.00 0.23 C ATOM 430 CG LYS A 30 -7.319 -7.485 -4.988 1.00 0.43 C ATOM 431 CD LYS A 30 -8.658 -7.624 -5.633 1.00 0.61 C ATOM 432 CE LYS A 30 -9.208 -9.028 -5.521 1.00 0.66 C ATOM 433 NZ LYS A 30 -10.564 -9.099 -6.092 1.00 1.38 N ATOM 0 H LYS A 30 -4.684 -6.635 -6.121 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.228 -5.670 -7.087 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -5.987 -5.954 -4.344 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.620 -5.403 -4.663 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.602 -8.133 -5.493 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -7.377 -7.819 -3.952 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -9.355 -6.925 -5.171 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -8.582 -7.349 -6.685 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -8.551 -9.725 -6.042 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -9.231 -9.333 -4.475 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -11.260 -9.185 -5.324 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.756 -8.235 -6.638 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -10.634 -9.927 -6.718 1.00 1.38 H new ATOM 447 N SER A 31 -6.487 -3.368 -7.158 1.00 0.20 N ATOM 448 CA SER A 31 -6.321 -1.967 -7.071 1.00 0.21 C ATOM 449 C SER A 31 -7.111 -1.499 -5.876 1.00 0.19 C ATOM 450 O SER A 31 -8.313 -1.673 -5.836 1.00 0.21 O ATOM 451 CB SER A 31 -6.810 -1.274 -8.350 1.00 0.26 C ATOM 452 OG SER A 31 -6.551 0.125 -8.318 1.00 1.23 O ATOM 0 H SER A 31 -7.029 -3.685 -7.962 1.00 0.20 H new ATOM 0 HA SER A 31 -5.266 -1.715 -6.959 1.00 0.21 H new ATOM 0 HB2 SER A 31 -6.317 -1.716 -9.216 1.00 0.26 H new ATOM 0 HB3 SER A 31 -7.880 -1.444 -8.471 1.00 0.26 H new ATOM 0 HG SER A 31 -5.765 0.300 -7.759 1.00 1.23 H new ATOM 458 N PHE A 32 -6.419 -1.057 -4.871 1.00 0.21 N ATOM 459 CA PHE A 32 -7.045 -0.474 -3.679 1.00 0.20 C ATOM 460 C PHE A 32 -8.244 0.436 -4.022 1.00 0.23 C ATOM 461 O PHE A 32 -9.392 0.155 -3.629 1.00 0.28 O ATOM 462 CB PHE A 32 -6.024 0.314 -2.883 1.00 0.21 C ATOM 463 CG PHE A 32 -5.066 -0.527 -2.120 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.478 -1.133 -0.962 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.758 -0.707 -2.539 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.628 -1.902 -0.226 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.894 -1.477 -1.800 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.328 -2.078 -0.637 1.00 0.18 C ATOM 0 H PHE A 32 -5.400 -1.081 -4.835 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.423 -1.305 -3.084 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.465 0.955 -3.564 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.549 0.969 -2.188 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.496 -0.998 -0.627 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.416 -0.240 -3.451 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -4.976 -2.374 0.681 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.874 -1.612 -2.130 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.651 -2.683 -0.053 1.00 0.18 H new ATOM 478 N THR A 33 -7.972 1.492 -4.737 1.00 0.25 N ATOM 479 CA THR A 33 -8.951 2.464 -5.193 1.00 0.37 C ATOM 480 C THR A 33 -9.735 1.967 -6.444 1.00 0.37 C ATOM 481 O THR A 33 -9.935 2.735 -7.396 1.00 0.59 O ATOM 482 CB THR A 33 -8.152 3.713 -5.582 1.00 0.56 C ATOM 483 OG1 THR A 33 -6.881 3.643 -4.905 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.862 4.979 -5.138 1.00 0.88 C ATOM 0 H THR A 33 -7.023 1.717 -5.036 1.00 0.25 H new ATOM 0 HA THR A 33 -9.683 2.647 -4.407 1.00 0.37 H new ATOM 0 HB THR A 33 -8.037 3.744 -6.666 1.00 0.56 H new ATOM 0 HG1 THR A 33 -6.172 3.949 -5.508 1.00 1.39 H new ATOM 0 HG21 THR A 33 -8.271 5.848 -5.428 1.00 0.88 H new ATOM 0 HG22 THR A 33 -9.842 5.032 -5.612 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.983 4.967 -4.055 1.00 0.88 H new ATOM 492 N ASP A 34 -10.234 0.717 -6.416 1.00 0.27 N ATOM 493 CA ASP A 34 -10.947 0.149 -7.585 1.00 0.29 C ATOM 494 C ASP A 34 -11.502 -1.243 -7.303 1.00 0.30 C ATOM 495 O ASP A 34 -12.706 -1.477 -7.382 1.00 0.46 O ATOM 496 CB ASP A 34 -9.999 0.077 -8.803 1.00 0.34 C ATOM 497 CG ASP A 34 -10.613 -0.531 -10.047 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.177 0.221 -10.876 1.00 0.59 O ATOM 499 OD2 ASP A 34 -10.486 -1.755 -10.257 1.00 0.54 O ATOM 0 H ASP A 34 -10.161 0.089 -5.616 1.00 0.27 H new ATOM 0 HA ASP A 34 -11.786 0.811 -7.798 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.655 1.084 -9.039 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.119 -0.504 -8.527 1.00 0.34 H new ATOM 504 N ASP A 35 -10.622 -2.133 -6.948 1.00 0.22 N ATOM 505 CA ASP A 35 -10.926 -3.554 -6.778 1.00 0.25 C ATOM 506 C ASP A 35 -11.349 -3.855 -5.388 1.00 0.28 C ATOM 507 O ASP A 35 -12.194 -4.707 -5.144 1.00 0.47 O ATOM 508 CB ASP A 35 -9.688 -4.360 -7.061 1.00 0.29 C ATOM 509 CG ASP A 35 -9.978 -5.508 -7.991 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.661 -6.459 -7.561 1.00 1.28 O ATOM 511 OD2 ASP A 35 -9.528 -5.492 -9.155 1.00 1.31 O ATOM 0 H ASP A 35 -9.646 -1.902 -6.761 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.735 -3.806 -7.464 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -8.927 -3.717 -7.502 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.280 -4.742 -6.125 1.00 0.29 H new ATOM 516 N LEU A 36 -10.733 -3.178 -4.473 1.00 0.19 N ATOM 517 CA LEU A 36 -11.003 -3.379 -3.092 1.00 0.18 C ATOM 518 C LEU A 36 -12.136 -2.493 -2.671 1.00 0.22 C ATOM 519 O LEU A 36 -13.304 -2.865 -2.820 1.00 0.41 O ATOM 520 CB LEU A 36 -9.733 -3.116 -2.279 1.00 0.16 C ATOM 521 CG LEU A 36 -8.567 -4.007 -2.646 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.363 -3.706 -1.805 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.962 -5.435 -2.487 1.00 0.21 C ATOM 0 H LEU A 36 -10.026 -2.468 -4.667 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.304 -4.411 -2.910 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.437 -2.076 -2.414 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.958 -3.249 -1.221 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.301 -3.815 -3.685 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.543 -4.364 -2.094 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.065 -2.668 -1.954 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.604 -3.867 -0.754 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.122 -6.077 -2.752 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.248 -5.620 -1.452 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.806 -5.654 -3.141 1.00 0.21 H new ATOM 535 N ASP A 37 -11.763 -1.315 -2.225 1.00 0.21 N ATOM 536 CA ASP A 37 -12.641 -0.214 -1.798 1.00 0.31 C ATOM 537 C ASP A 37 -11.928 0.606 -0.772 1.00 0.32 C ATOM 538 O ASP A 37 -12.162 0.490 0.437 1.00 0.65 O ATOM 539 CB ASP A 37 -14.011 -0.614 -1.222 1.00 0.49 C ATOM 540 CG ASP A 37 -14.864 0.593 -0.939 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.246 1.301 -1.886 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.203 0.825 0.241 1.00 1.05 O ATOM 0 H ASP A 37 -10.777 -1.070 -2.140 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.860 0.333 -2.715 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.526 -1.268 -1.926 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.869 -1.184 -0.304 1.00 0.49 H new ATOM 547 N VAL A 38 -10.968 1.327 -1.201 1.00 0.30 N ATOM 548 CA VAL A 38 -10.338 2.226 -0.313 1.00 0.32 C ATOM 549 C VAL A 38 -11.000 3.581 -0.539 1.00 0.38 C ATOM 550 O VAL A 38 -11.615 3.791 -1.585 1.00 0.52 O ATOM 551 CB VAL A 38 -8.794 2.274 -0.534 1.00 0.37 C ATOM 552 CG1 VAL A 38 -8.399 3.051 -1.771 1.00 0.65 C ATOM 553 CG2 VAL A 38 -8.063 2.775 0.679 1.00 0.79 C ATOM 0 H VAL A 38 -10.601 1.316 -2.153 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.461 1.908 0.722 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.488 1.241 -0.701 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -7.314 3.049 -1.871 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.845 2.587 -2.650 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.753 4.078 -1.684 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.992 2.791 0.478 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -8.402 3.783 0.918 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -8.264 2.115 1.523 1.00 0.79 H new ATOM 563 N ASP A 39 -10.940 4.461 0.412 1.00 0.47 N ATOM 564 CA ASP A 39 -11.515 5.788 0.227 1.00 0.61 C ATOM 565 C ASP A 39 -10.367 6.748 -0.036 1.00 0.60 C ATOM 566 O ASP A 39 -10.508 7.954 0.028 1.00 1.08 O ATOM 567 CB ASP A 39 -12.335 6.187 1.476 1.00 0.82 C ATOM 568 CG ASP A 39 -13.179 7.437 1.296 1.00 1.49 C ATOM 569 OD1 ASP A 39 -14.207 7.378 0.593 1.00 1.92 O ATOM 570 OD2 ASP A 39 -12.850 8.491 1.874 1.00 2.28 O ATOM 0 H ASP A 39 -10.506 4.302 1.321 1.00 0.47 H new ATOM 0 HA ASP A 39 -12.203 5.811 -0.618 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -12.988 5.358 1.748 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -11.652 6.341 2.311 1.00 0.82 H new ATOM 575 N SER A 40 -9.204 6.129 -0.333 1.00 0.38 N ATOM 576 CA SER A 40 -7.898 6.737 -0.642 1.00 0.37 C ATOM 577 C SER A 40 -7.305 7.621 0.475 1.00 0.32 C ATOM 578 O SER A 40 -6.107 7.797 0.542 1.00 0.37 O ATOM 579 CB SER A 40 -7.911 7.462 -1.980 1.00 0.56 C ATOM 580 OG SER A 40 -8.708 8.675 -1.905 1.00 0.75 O ATOM 0 H SER A 40 -9.153 5.111 -0.365 1.00 0.38 H new ATOM 0 HA SER A 40 -7.218 5.889 -0.715 1.00 0.37 H new ATOM 0 HB2 SER A 40 -6.891 7.710 -2.274 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.314 6.805 -2.750 1.00 0.56 H new ATOM 585 N LEU A 41 -8.123 8.082 1.386 1.00 0.31 N ATOM 586 CA LEU A 41 -7.704 9.012 2.415 1.00 0.32 C ATOM 587 C LEU A 41 -6.951 8.264 3.471 1.00 0.26 C ATOM 588 O LEU A 41 -6.120 8.810 4.175 1.00 0.36 O ATOM 589 CB LEU A 41 -8.915 9.737 3.013 1.00 0.39 C ATOM 590 CG LEU A 41 -9.758 10.560 2.023 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.937 11.206 2.732 1.00 0.86 C ATOM 592 CD2 LEU A 41 -8.910 11.624 1.341 1.00 0.77 C ATOM 0 H LEU A 41 -9.108 7.823 1.439 1.00 0.31 H new ATOM 0 HA LEU A 41 -7.052 9.769 1.979 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.562 8.997 3.484 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.564 10.402 3.802 1.00 0.39 H new ATOM 0 HG LEU A 41 -10.138 9.880 1.260 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.521 11.783 2.015 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.566 10.432 3.172 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.571 11.867 3.518 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.529 12.192 0.646 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.497 12.297 2.092 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -8.096 11.146 0.795 1.00 0.77 H new ATOM 604 N SER A 42 -7.195 6.984 3.507 1.00 0.16 N ATOM 605 CA SER A 42 -6.560 6.094 4.381 1.00 0.19 C ATOM 606 C SER A 42 -5.164 5.868 3.912 1.00 0.15 C ATOM 607 O SER A 42 -4.275 5.630 4.702 1.00 0.15 O ATOM 608 CB SER A 42 -7.343 4.810 4.314 1.00 0.30 C ATOM 609 OG SER A 42 -7.910 4.693 3.024 1.00 0.71 O ATOM 0 H SER A 42 -7.874 6.533 2.894 1.00 0.16 H new ATOM 0 HA SER A 42 -6.522 6.476 5.401 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.693 3.960 4.520 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.125 4.804 5.073 1.00 0.30 H new ATOM 0 HG SER A 42 -8.657 4.060 3.051 1.00 0.71 H new ATOM 615 N MET A 43 -4.962 6.041 2.612 1.00 0.18 N ATOM 616 CA MET A 43 -3.715 5.720 1.994 1.00 0.21 C ATOM 617 C MET A 43 -2.613 6.602 2.514 1.00 0.18 C ATOM 618 O MET A 43 -1.497 6.177 2.583 1.00 0.21 O ATOM 619 CB MET A 43 -3.796 5.783 0.482 1.00 0.28 C ATOM 620 CG MET A 43 -2.726 4.959 -0.176 1.00 0.39 C ATOM 621 SD MET A 43 -2.897 3.220 0.271 1.00 0.42 S ATOM 622 CE MET A 43 -4.497 2.847 -0.436 1.00 0.34 C ATOM 0 H MET A 43 -5.666 6.408 1.972 1.00 0.18 H new ATOM 0 HA MET A 43 -3.481 4.689 2.259 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.775 5.431 0.157 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.706 6.820 0.157 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.789 5.069 -1.259 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.743 5.322 0.125 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.714 1.787 -0.305 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.263 3.439 0.065 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.490 3.087 -1.499 1.00 0.34 H new ATOM 632 N VAL A 44 -2.949 7.816 2.930 1.00 0.19 N ATOM 633 CA VAL A 44 -1.964 8.711 3.528 1.00 0.22 C ATOM 634 C VAL A 44 -1.377 8.057 4.788 1.00 0.20 C ATOM 635 O VAL A 44 -0.157 8.016 4.984 1.00 0.35 O ATOM 636 CB VAL A 44 -2.572 10.100 3.881 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.525 11.017 4.508 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.144 10.754 2.642 1.00 0.49 C ATOM 0 H VAL A 44 -3.890 8.203 2.866 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.176 8.880 2.794 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.370 9.939 4.606 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -1.979 11.980 4.744 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.143 10.562 5.422 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -0.704 11.165 3.806 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.566 11.724 2.904 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.353 10.889 1.904 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -3.926 10.120 2.224 1.00 0.49 H new ATOM 648 N GLU A 45 -2.247 7.503 5.609 1.00 0.13 N ATOM 649 CA GLU A 45 -1.817 6.834 6.804 1.00 0.14 C ATOM 650 C GLU A 45 -1.197 5.489 6.463 1.00 0.16 C ATOM 651 O GLU A 45 -0.244 5.064 7.124 1.00 0.25 O ATOM 652 CB GLU A 45 -2.953 6.653 7.786 1.00 0.20 C ATOM 653 CG GLU A 45 -3.574 7.938 8.273 1.00 0.31 C ATOM 654 CD GLU A 45 -4.548 7.688 9.384 1.00 1.00 C ATOM 655 OE1 GLU A 45 -4.102 7.511 10.538 1.00 1.07 O ATOM 656 OE2 GLU A 45 -5.754 7.645 9.140 1.00 1.85 O ATOM 0 H GLU A 45 -3.257 7.507 5.463 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.066 7.464 7.281 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.727 6.046 7.317 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.586 6.093 8.646 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -2.792 8.614 8.618 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.082 8.434 7.446 1.00 0.31 H new ATOM 663 N VAL A 46 -1.721 4.834 5.407 1.00 0.15 N ATOM 664 CA VAL A 46 -1.176 3.554 4.946 1.00 0.20 C ATOM 665 C VAL A 46 0.270 3.766 4.499 1.00 0.24 C ATOM 666 O VAL A 46 1.124 2.950 4.754 1.00 0.30 O ATOM 667 CB VAL A 46 -2.031 2.889 3.793 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.467 1.540 3.387 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.478 2.689 4.212 1.00 0.22 C ATOM 0 H VAL A 46 -2.516 5.173 4.865 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.216 2.855 5.781 1.00 0.20 H new ATOM 0 HB VAL A 46 -1.985 3.577 2.949 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.080 1.113 2.593 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.445 1.666 3.029 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.470 0.871 4.247 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.034 2.230 3.394 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.517 2.040 5.087 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.923 3.654 4.456 1.00 0.22 H new ATOM 679 N VAL A 47 0.511 4.923 3.911 1.00 0.30 N ATOM 680 CA VAL A 47 1.819 5.378 3.465 1.00 0.51 C ATOM 681 C VAL A 47 2.758 5.490 4.627 1.00 0.37 C ATOM 682 O VAL A 47 3.700 4.730 4.708 1.00 0.31 O ATOM 683 CB VAL A 47 1.672 6.754 2.723 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.959 7.564 2.717 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.225 6.519 1.297 1.00 0.96 C ATOM 0 H VAL A 47 -0.228 5.600 3.722 1.00 0.30 H new ATOM 0 HA VAL A 47 2.236 4.650 2.770 1.00 0.51 H new ATOM 0 HB VAL A 47 0.927 7.331 3.271 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.795 8.504 2.190 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.263 7.771 3.743 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.743 6.998 2.214 1.00 1.49 H new ATOM 0 HG21 VAL A 47 1.124 7.476 0.785 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.964 5.907 0.780 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.264 6.004 1.297 1.00 0.96 H new ATOM 695 N VAL A 48 2.469 6.379 5.558 1.00 0.39 N ATOM 696 CA VAL A 48 3.370 6.632 6.675 1.00 0.39 C ATOM 697 C VAL A 48 3.587 5.384 7.540 1.00 0.30 C ATOM 698 O VAL A 48 4.627 5.219 8.187 1.00 0.37 O ATOM 699 CB VAL A 48 2.935 7.883 7.486 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.840 8.144 8.686 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.957 9.076 6.559 1.00 0.76 C ATOM 0 H VAL A 48 1.617 6.940 5.566 1.00 0.39 H new ATOM 0 HA VAL A 48 4.350 6.867 6.261 1.00 0.39 H new ATOM 0 HB VAL A 48 1.934 7.708 7.880 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.492 9.029 9.218 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.814 7.284 9.355 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.862 8.305 8.343 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.655 9.968 7.107 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.965 9.215 6.168 1.00 0.76 H new ATOM 0 HG23 VAL A 48 2.267 8.907 5.732 1.00 0.76 H new ATOM 711 N ALA A 49 2.657 4.465 7.453 1.00 0.20 N ATOM 712 CA ALA A 49 2.789 3.208 8.139 1.00 0.19 C ATOM 713 C ALA A 49 3.683 2.270 7.311 1.00 0.18 C ATOM 714 O ALA A 49 4.643 1.703 7.815 1.00 0.25 O ATOM 715 CB ALA A 49 1.422 2.595 8.389 1.00 0.22 C ATOM 0 H ALA A 49 1.799 4.567 6.912 1.00 0.20 H new ATOM 0 HA ALA A 49 3.257 3.367 9.110 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.539 1.644 8.909 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.826 3.272 9.001 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.918 2.428 7.437 1.00 0.22 H new ATOM 721 N ALA A 50 3.398 2.177 6.015 1.00 0.15 N ATOM 722 CA ALA A 50 4.147 1.330 5.088 1.00 0.18 C ATOM 723 C ALA A 50 5.589 1.784 4.950 1.00 0.18 C ATOM 724 O ALA A 50 6.482 0.971 4.838 1.00 0.20 O ATOM 725 CB ALA A 50 3.487 1.300 3.721 1.00 0.21 C ATOM 0 H ALA A 50 2.635 2.691 5.574 1.00 0.15 H new ATOM 0 HA ALA A 50 4.144 0.324 5.507 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.065 0.663 3.052 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.475 0.905 3.814 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.446 2.311 3.314 1.00 0.21 H new ATOM 731 N GLU A 51 5.810 3.079 4.983 1.00 0.20 N ATOM 732 CA GLU A 51 7.155 3.639 4.882 1.00 0.23 C ATOM 733 C GLU A 51 7.966 3.154 6.036 1.00 0.24 C ATOM 734 O GLU A 51 9.115 2.753 5.890 1.00 0.29 O ATOM 735 CB GLU A 51 7.148 5.145 4.998 1.00 0.23 C ATOM 736 CG GLU A 51 6.335 5.903 3.984 1.00 0.29 C ATOM 737 CD GLU A 51 6.322 7.383 4.301 1.00 0.36 C ATOM 738 OE1 GLU A 51 6.252 7.749 5.481 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.374 8.205 3.350 1.00 0.73 O ATOM 0 H GLU A 51 5.073 3.777 5.080 1.00 0.20 H new ATOM 0 HA GLU A 51 7.556 3.336 3.915 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.782 5.407 5.991 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.179 5.495 4.936 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.748 5.744 2.988 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.314 5.521 3.971 1.00 0.29 H new ATOM 746 N GLU A 52 7.307 3.129 7.160 1.00 0.24 N ATOM 747 CA GLU A 52 7.927 2.857 8.414 1.00 0.30 C ATOM 748 C GLU A 52 8.181 1.364 8.557 1.00 0.28 C ATOM 749 O GLU A 52 9.263 0.946 8.927 1.00 0.41 O ATOM 750 CB GLU A 52 7.012 3.345 9.537 1.00 0.41 C ATOM 751 CG GLU A 52 7.675 3.455 10.889 1.00 1.14 C ATOM 752 CD GLU A 52 8.651 4.607 10.962 1.00 1.75 C ATOM 753 OE1 GLU A 52 9.707 4.548 10.289 1.00 2.46 O ATOM 754 OE2 GLU A 52 8.381 5.600 11.662 1.00 2.26 O ATOM 0 H GLU A 52 6.304 3.301 7.225 1.00 0.24 H new ATOM 0 HA GLU A 52 8.883 3.377 8.471 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.612 4.321 9.263 1.00 0.41 H new ATOM 0 HB3 GLU A 52 6.164 2.665 9.618 1.00 0.41 H new ATOM 0 HG2 GLU A 52 6.911 3.581 11.656 1.00 1.14 H new ATOM 0 HG3 GLU A 52 8.198 2.525 11.110 1.00 1.14 H new ATOM 761 N ARG A 53 7.197 0.566 8.209 1.00 0.21 N ATOM 762 CA ARG A 53 7.287 -0.862 8.407 1.00 0.23 C ATOM 763 C ARG A 53 8.010 -1.571 7.275 1.00 0.23 C ATOM 764 O ARG A 53 8.484 -2.697 7.440 1.00 0.32 O ATOM 765 CB ARG A 53 5.912 -1.480 8.609 1.00 0.25 C ATOM 766 CG ARG A 53 4.963 -1.377 7.431 1.00 0.23 C ATOM 767 CD ARG A 53 3.823 -2.373 7.564 1.00 0.34 C ATOM 768 NE ARG A 53 3.121 -2.289 8.857 1.00 0.86 N ATOM 769 CZ ARG A 53 2.622 -3.340 9.536 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.940 -4.578 9.178 1.00 1.08 N ATOM 771 NH2 ARG A 53 1.886 -3.140 10.618 1.00 1.72 N ATOM 0 H ARG A 53 6.324 0.883 7.787 1.00 0.21 H new ATOM 0 HA ARG A 53 7.879 -1.001 9.312 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.041 -2.534 8.857 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.444 -1.005 9.471 1.00 0.25 H new ATOM 0 HG2 ARG A 53 4.562 -0.365 7.369 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.506 -1.562 6.504 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.108 -2.205 6.759 1.00 0.34 H new ATOM 0 HD3 ARG A 53 4.215 -3.382 7.437 1.00 0.34 H new ATOM 0 HE ARG A 53 3.004 -1.364 9.270 1.00 0.86 H new ATOM 0 HH11 ARG A 53 3.564 -4.736 8.387 1.00 1.08 H new ATOM 0 HH12 ARG A 53 2.560 -5.372 9.694 1.00 1.08 H new ATOM 0 HH21 ARG A 53 1.697 -2.190 10.938 1.00 1.72 H new ATOM 0 HH22 ARG A 53 1.508 -3.936 11.132 1.00 1.72 H new ATOM 785 N PHE A 54 8.075 -0.944 6.132 1.00 0.17 N ATOM 786 CA PHE A 54 8.712 -1.562 5.000 1.00 0.19 C ATOM 787 C PHE A 54 10.057 -0.961 4.732 1.00 0.20 C ATOM 788 O PHE A 54 10.799 -1.442 3.883 1.00 0.28 O ATOM 789 CB PHE A 54 7.818 -1.548 3.758 1.00 0.19 C ATOM 790 CG PHE A 54 6.565 -2.361 3.924 1.00 0.22 C ATOM 791 CD1 PHE A 54 6.637 -3.696 4.280 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.326 -1.799 3.722 1.00 0.27 C ATOM 793 CE1 PHE A 54 5.499 -4.446 4.435 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.181 -2.546 3.875 1.00 0.32 C ATOM 795 CZ PHE A 54 4.268 -3.869 4.233 1.00 0.34 C ATOM 0 H PHE A 54 7.698 -0.012 5.960 1.00 0.17 H new ATOM 0 HA PHE A 54 8.873 -2.610 5.254 1.00 0.19 H new ATOM 0 HB2 PHE A 54 7.547 -0.518 3.524 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.382 -1.931 2.907 1.00 0.19 H new ATOM 0 HD1 PHE A 54 7.602 -4.154 4.438 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.251 -0.759 3.440 1.00 0.27 H new ATOM 0 HE1 PHE A 54 5.570 -5.487 4.715 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.214 -2.092 3.714 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.370 -4.456 4.356 1.00 0.34 H new ATOM 805 N ASP A 55 10.340 0.139 5.438 1.00 0.19 N ATOM 806 CA ASP A 55 11.645 0.835 5.417 1.00 0.26 C ATOM 807 C ASP A 55 11.987 1.412 4.041 1.00 0.29 C ATOM 808 O ASP A 55 13.089 1.937 3.837 1.00 0.47 O ATOM 809 CB ASP A 55 12.798 -0.090 5.873 1.00 0.36 C ATOM 810 CG ASP A 55 12.641 -0.663 7.266 1.00 0.93 C ATOM 811 OD1 ASP A 55 12.929 0.048 8.254 1.00 1.06 O ATOM 812 OD2 ASP A 55 12.187 -1.816 7.407 1.00 1.56 O ATOM 0 H ASP A 55 9.660 0.584 6.054 1.00 0.19 H new ATOM 0 HA ASP A 55 11.542 1.661 6.121 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.886 -0.914 5.165 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.733 0.469 5.829 1.00 0.36 H new ATOM 817 N VAL A 56 11.049 1.360 3.115 1.00 0.22 N ATOM 818 CA VAL A 56 11.328 1.782 1.753 1.00 0.29 C ATOM 819 C VAL A 56 10.873 3.216 1.526 1.00 0.25 C ATOM 820 O VAL A 56 11.561 3.998 0.862 1.00 0.34 O ATOM 821 CB VAL A 56 10.687 0.810 0.706 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.170 0.774 0.805 1.00 0.93 C ATOM 823 CG2 VAL A 56 11.130 1.142 -0.710 1.00 1.16 C ATOM 0 H VAL A 56 10.096 1.034 3.276 1.00 0.22 H new ATOM 0 HA VAL A 56 12.408 1.744 1.610 1.00 0.29 H new ATOM 0 HB VAL A 56 11.051 -0.189 0.948 1.00 0.42 H new ATOM 0 HG11 VAL A 56 8.773 0.086 0.059 1.00 0.93 H new ATOM 0 HG12 VAL A 56 8.878 0.438 1.800 1.00 0.93 H new ATOM 0 HG13 VAL A 56 8.770 1.772 0.627 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.665 0.447 -1.409 1.00 1.16 H new ATOM 0 HG22 VAL A 56 10.828 2.160 -0.956 1.00 1.16 H new ATOM 0 HG23 VAL A 56 12.214 1.058 -0.781 1.00 1.16 H new ATOM 833 N LYS A 57 9.745 3.548 2.144 1.00 0.20 N ATOM 834 CA LYS A 57 9.097 4.853 2.039 1.00 0.23 C ATOM 835 C LYS A 57 8.506 5.152 0.655 1.00 0.22 C ATOM 836 O LYS A 57 9.218 5.225 -0.357 1.00 0.31 O ATOM 837 CB LYS A 57 9.989 6.009 2.540 1.00 0.33 C ATOM 838 CG LYS A 57 9.347 7.387 2.372 1.00 0.72 C ATOM 839 CD LYS A 57 10.133 8.491 3.051 1.00 1.20 C ATOM 840 CE LYS A 57 10.174 8.302 4.562 1.00 1.08 C ATOM 841 NZ LYS A 57 10.861 9.416 5.233 1.00 1.48 N ATOM 0 H LYS A 57 9.241 2.900 2.749 1.00 0.20 H new ATOM 0 HA LYS A 57 8.245 4.786 2.716 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.220 5.850 3.593 1.00 0.33 H new ATOM 0 HB3 LYS A 57 10.935 5.989 1.999 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.257 7.613 1.310 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.337 7.364 2.780 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.150 8.509 2.658 1.00 1.20 H new ATOM 0 HD3 LYS A 57 9.683 9.456 2.816 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.157 8.218 4.946 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.682 7.367 4.798 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 10.869 9.251 6.260 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 11.839 9.480 4.885 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 10.362 10.305 5.029 1.00 1.48 H new ATOM 855 N ILE A 58 7.194 5.281 0.629 1.00 0.18 N ATOM 856 CA ILE A 58 6.477 5.727 -0.555 1.00 0.20 C ATOM 857 C ILE A 58 5.553 6.794 -0.092 1.00 0.22 C ATOM 858 O ILE A 58 4.533 6.463 0.469 1.00 0.34 O ATOM 859 CB ILE A 58 5.520 4.677 -1.235 1.00 0.22 C ATOM 860 CG1 ILE A 58 5.974 3.219 -1.077 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.312 5.041 -2.701 1.00 0.28 C ATOM 862 CD1 ILE A 58 5.726 2.642 0.309 1.00 0.52 C ATOM 0 H ILE A 58 6.592 5.080 1.428 1.00 0.18 H new ATOM 0 HA ILE A 58 7.246 5.993 -1.280 1.00 0.20 H new ATOM 0 HB ILE A 58 4.569 4.732 -0.706 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.455 2.605 -1.813 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.039 3.154 -1.302 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.649 4.311 -3.167 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.865 6.033 -2.770 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.273 5.039 -3.216 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.073 1.609 0.341 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.267 3.230 1.050 1.00 0.52 H new ATOM 0 HD13 ILE A 58 4.659 2.673 0.530 1.00 0.52 H new ATOM 874 N PRO A 59 5.902 8.071 -0.242 1.00 0.23 N ATOM 875 CA PRO A 59 4.996 9.162 0.109 1.00 0.25 C ATOM 876 C PRO A 59 3.700 9.034 -0.692 1.00 0.19 C ATOM 877 O PRO A 59 3.713 8.471 -1.790 1.00 0.19 O ATOM 878 CB PRO A 59 5.763 10.421 -0.323 1.00 0.34 C ATOM 879 CG PRO A 59 6.836 9.927 -1.228 1.00 0.41 C ATOM 880 CD PRO A 59 7.185 8.562 -0.737 1.00 0.34 C ATOM 0 HA PRO A 59 4.722 9.173 1.164 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.108 11.126 -0.835 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.182 10.943 0.538 1.00 0.34 H new ATOM 0 HG2 PRO A 59 6.492 9.895 -2.262 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.704 10.586 -1.202 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.581 7.932 -1.534 1.00 0.34 H new ATOM 0 HD3 PRO A 59 7.939 8.593 0.049 1.00 0.34 H new ATOM 888 N ASP A 60 2.600 9.551 -0.171 1.00 0.21 N ATOM 889 CA ASP A 60 1.290 9.433 -0.842 1.00 0.26 C ATOM 890 C ASP A 60 1.315 9.963 -2.290 1.00 0.25 C ATOM 891 O ASP A 60 0.628 9.446 -3.145 1.00 0.35 O ATOM 892 CB ASP A 60 0.138 10.055 -0.019 1.00 0.36 C ATOM 893 CG ASP A 60 0.263 11.543 0.166 1.00 0.65 C ATOM 894 OD1 ASP A 60 1.059 11.978 1.018 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.423 12.300 -0.528 1.00 0.95 O ATOM 0 H ASP A 60 2.575 10.059 0.713 1.00 0.21 H new ATOM 0 HA ASP A 60 1.085 8.364 -0.904 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.809 9.837 -0.513 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.104 9.577 0.960 1.00 0.36 H new ATOM 900 N ASP A 61 2.178 10.922 -2.579 1.00 0.22 N ATOM 901 CA ASP A 61 2.331 11.428 -3.957 1.00 0.26 C ATOM 902 C ASP A 61 2.936 10.366 -4.840 1.00 0.27 C ATOM 903 O ASP A 61 2.598 10.213 -5.989 1.00 0.33 O ATOM 904 CB ASP A 61 3.236 12.659 -4.015 1.00 0.36 C ATOM 905 CG ASP A 61 3.572 13.053 -5.450 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.725 13.674 -6.114 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.692 12.728 -5.927 1.00 1.16 O ATOM 0 H ASP A 61 2.785 11.371 -1.893 1.00 0.22 H new ATOM 0 HA ASP A 61 1.334 11.699 -4.305 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.745 13.494 -3.515 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.158 12.458 -3.469 1.00 0.36 H new ATOM 912 N ASP A 62 3.788 9.604 -4.278 1.00 0.25 N ATOM 913 CA ASP A 62 4.518 8.604 -5.038 1.00 0.28 C ATOM 914 C ASP A 62 3.687 7.343 -5.084 1.00 0.26 C ATOM 915 O ASP A 62 3.806 6.502 -5.986 1.00 0.36 O ATOM 916 CB ASP A 62 5.884 8.344 -4.417 1.00 0.33 C ATOM 917 CG ASP A 62 6.823 7.694 -5.380 1.00 0.89 C ATOM 918 OD1 ASP A 62 7.077 8.251 -6.460 1.00 1.58 O ATOM 919 OD2 ASP A 62 7.298 6.582 -5.088 1.00 1.58 O ATOM 0 H ASP A 62 4.017 9.634 -3.285 1.00 0.25 H new ATOM 0 HA ASP A 62 4.693 8.961 -6.053 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.311 9.286 -4.074 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.768 7.708 -3.539 1.00 0.33 H new ATOM 924 N VAL A 63 2.807 7.258 -4.119 1.00 0.21 N ATOM 925 CA VAL A 63 1.872 6.185 -3.967 1.00 0.25 C ATOM 926 C VAL A 63 0.816 6.194 -5.075 1.00 0.24 C ATOM 927 O VAL A 63 0.219 5.183 -5.358 1.00 0.26 O ATOM 928 CB VAL A 63 1.258 6.145 -2.530 1.00 0.40 C ATOM 929 CG1 VAL A 63 -0.236 6.477 -2.470 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.556 4.828 -1.883 1.00 0.73 C ATOM 0 H VAL A 63 2.723 7.967 -3.390 1.00 0.21 H new ATOM 0 HA VAL A 63 2.422 5.251 -4.081 1.00 0.25 H new ATOM 0 HB VAL A 63 1.740 6.945 -1.968 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.579 6.426 -1.437 1.00 0.51 H new ATOM 0 HG12 VAL A 63 -0.401 7.482 -2.858 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.793 5.760 -3.073 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.125 4.808 -0.882 1.00 0.73 H new ATOM 0 HG22 VAL A 63 1.125 4.024 -2.480 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.635 4.692 -1.816 1.00 0.73 H new ATOM 940 N LYS A 64 0.618 7.362 -5.715 1.00 0.29 N ATOM 941 CA LYS A 64 -0.336 7.504 -6.835 1.00 0.37 C ATOM 942 C LYS A 64 -0.011 6.525 -7.959 1.00 0.34 C ATOM 943 O LYS A 64 -0.886 6.093 -8.707 1.00 0.42 O ATOM 944 CB LYS A 64 -0.381 8.953 -7.415 1.00 0.51 C ATOM 945 CG LYS A 64 0.821 9.358 -8.258 1.00 0.58 C ATOM 946 CD LYS A 64 0.710 10.789 -8.797 1.00 0.72 C ATOM 947 CE LYS A 64 0.734 11.831 -7.689 1.00 0.61 C ATOM 948 NZ LYS A 64 0.795 13.216 -8.207 1.00 0.87 N ATOM 0 H LYS A 64 1.107 8.224 -5.476 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.318 7.279 -6.420 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.280 9.055 -8.023 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.475 9.655 -6.586 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.727 9.269 -7.658 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.923 8.666 -9.094 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.532 10.979 -9.488 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -0.214 10.889 -9.366 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -0.156 11.718 -7.071 1.00 0.61 H new ATOM 0 HE3 LYS A 64 1.595 11.650 -7.045 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 1.477 13.766 -7.647 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 1.096 13.201 -9.202 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -0.145 13.655 -8.136 1.00 0.87 H new ATOM 962 N ASN A 65 1.250 6.167 -8.052 1.00 0.30 N ATOM 963 CA ASN A 65 1.695 5.259 -9.071 1.00 0.36 C ATOM 964 C ASN A 65 1.230 3.881 -8.713 1.00 0.34 C ATOM 965 O ASN A 65 0.772 3.133 -9.564 1.00 0.56 O ATOM 966 CB ASN A 65 3.233 5.264 -9.193 1.00 0.49 C ATOM 967 CG ASN A 65 3.805 6.621 -9.546 1.00 0.64 C ATOM 968 OD1 ASN A 65 3.918 6.977 -10.706 1.00 1.09 O ATOM 969 ND2 ASN A 65 4.210 7.371 -8.552 1.00 0.67 N ATOM 0 H ASN A 65 1.986 6.496 -7.427 1.00 0.30 H new ATOM 0 HA ASN A 65 1.280 5.572 -10.029 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.666 4.930 -8.250 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.532 4.543 -9.954 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.633 8.280 -8.739 1.00 0.67 H new ATOM 0 HD22 ASN A 65 4.102 7.046 -7.591 1.00 0.67 H new ATOM 976 N LEU A 66 1.162 3.642 -7.421 1.00 0.22 N ATOM 977 CA LEU A 66 0.958 2.326 -6.875 1.00 0.23 C ATOM 978 C LEU A 66 -0.498 2.067 -6.622 1.00 0.37 C ATOM 979 O LEU A 66 -0.836 1.443 -5.665 1.00 0.89 O ATOM 980 CB LEU A 66 1.677 2.192 -5.561 1.00 0.25 C ATOM 981 CG LEU A 66 3.116 2.697 -5.475 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.627 2.526 -4.082 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.041 2.013 -6.449 1.00 0.31 C ATOM 0 H LEU A 66 1.249 4.371 -6.713 1.00 0.22 H new ATOM 0 HA LEU A 66 1.342 1.611 -7.602 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.093 2.718 -4.806 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.677 1.137 -5.286 1.00 0.25 H new ATOM 0 HG LEU A 66 3.100 3.753 -5.745 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.654 2.887 -4.024 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.003 3.095 -3.393 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.598 1.471 -3.811 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.048 2.416 -6.339 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.054 0.942 -6.247 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.691 2.186 -7.467 1.00 0.31 H new ATOM 995 N LYS A 67 -1.323 2.561 -7.498 1.00 0.26 N ATOM 996 CA LYS A 67 -2.790 2.334 -7.529 1.00 0.30 C ATOM 997 C LYS A 67 -3.245 0.878 -7.138 1.00 0.36 C ATOM 998 O LYS A 67 -4.408 0.665 -6.750 1.00 0.72 O ATOM 999 CB LYS A 67 -3.256 2.638 -8.937 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.450 1.868 -9.984 1.00 1.06 C ATOM 1001 CD LYS A 67 -2.879 2.188 -11.398 1.00 1.55 C ATOM 1002 CE LYS A 67 -2.604 3.647 -11.742 1.00 1.97 C ATOM 1003 NZ LYS A 67 -1.169 3.991 -11.596 1.00 2.81 N ATOM 0 H LYS A 67 -1.005 3.164 -8.257 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.236 2.984 -6.776 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.312 2.384 -9.033 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.167 3.708 -9.126 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.392 2.102 -9.867 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.561 0.798 -9.808 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -2.349 1.541 -12.097 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -3.942 1.979 -11.514 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -2.922 3.844 -12.766 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -3.199 4.291 -11.094 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -0.996 4.935 -11.998 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -0.913 3.991 -10.588 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -0.591 3.289 -12.100 1.00 2.81 H new ATOM 1017 N THR A 68 -2.374 -0.105 -7.292 1.00 0.21 N ATOM 1018 CA THR A 68 -2.685 -1.438 -6.899 1.00 0.19 C ATOM 1019 C THR A 68 -1.782 -1.903 -5.788 1.00 0.18 C ATOM 1020 O THR A 68 -0.749 -1.292 -5.510 1.00 0.25 O ATOM 1021 CB THR A 68 -2.570 -2.433 -8.041 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.271 -2.351 -8.629 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.615 -2.210 -9.089 1.00 0.22 C ATOM 0 H THR A 68 -1.443 0.013 -7.691 1.00 0.21 H new ATOM 0 HA THR A 68 -3.721 -1.406 -6.563 1.00 0.19 H new ATOM 0 HB THR A 68 -2.727 -3.428 -7.625 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.341 -1.958 -9.524 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.494 -2.944 -9.885 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.605 -2.316 -8.645 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.509 -1.207 -9.501 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.101 -3.044 -5.220 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.282 -3.576 -4.170 1.00 0.14 C ATOM 1033 C VAL A 69 0.024 -4.078 -4.770 1.00 0.16 C ATOM 1034 O VAL A 69 1.101 -3.885 -4.211 1.00 0.18 O ATOM 1035 CB VAL A 69 -1.962 -4.731 -3.449 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.180 -5.054 -2.232 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.396 -4.420 -3.087 1.00 0.15 C ATOM 0 H VAL A 69 -2.912 -3.611 -5.467 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.105 -2.780 -3.446 1.00 0.14 H new ATOM 0 HB VAL A 69 -1.991 -5.588 -4.122 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.655 -5.881 -1.703 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.167 -5.339 -2.515 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.143 -4.181 -1.581 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -3.836 -5.276 -2.575 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.425 -3.550 -2.431 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -3.963 -4.209 -3.994 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.090 -4.704 -5.910 1.00 0.17 N ATOM 1048 CA GLY A 70 1.035 -5.245 -6.615 1.00 0.20 C ATOM 1049 C GLY A 70 1.967 -4.191 -7.103 1.00 0.16 C ATOM 1050 O GLY A 70 3.167 -4.414 -7.152 1.00 0.17 O ATOM 0 H GLY A 70 -0.982 -4.854 -6.381 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.576 -5.927 -5.959 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.680 -5.831 -7.462 1.00 0.20 H new ATOM 1054 N ASP A 71 1.432 -3.029 -7.431 1.00 0.15 N ATOM 1055 CA ASP A 71 2.262 -1.938 -7.915 1.00 0.16 C ATOM 1056 C ASP A 71 3.083 -1.425 -6.770 1.00 0.14 C ATOM 1057 O ASP A 71 4.279 -1.155 -6.904 1.00 0.15 O ATOM 1058 CB ASP A 71 1.426 -0.802 -8.438 1.00 0.21 C ATOM 1059 CG ASP A 71 2.191 0.061 -9.441 1.00 0.31 C ATOM 1060 OD1 ASP A 71 2.843 1.048 -9.010 1.00 0.46 O ATOM 1061 OD2 ASP A 71 2.122 -0.166 -10.643 1.00 0.62 O ATOM 0 H ASP A 71 0.436 -2.816 -7.372 1.00 0.15 H new ATOM 0 HA ASP A 71 2.888 -2.313 -8.725 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.530 -1.201 -8.913 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.096 -0.182 -7.605 1.00 0.21 H new ATOM 1066 N ALA A 72 2.439 -1.341 -5.612 1.00 0.15 N ATOM 1067 CA ALA A 72 3.103 -0.916 -4.398 1.00 0.16 C ATOM 1068 C ALA A 72 4.165 -1.904 -4.069 1.00 0.15 C ATOM 1069 O ALA A 72 5.317 -1.551 -3.895 1.00 0.17 O ATOM 1070 CB ALA A 72 2.115 -0.841 -3.265 1.00 0.21 C ATOM 0 H ALA A 72 1.451 -1.565 -5.494 1.00 0.15 H new ATOM 0 HA ALA A 72 3.539 0.072 -4.545 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.626 -0.520 -2.357 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.331 -0.125 -3.512 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.671 -1.823 -3.104 1.00 0.21 H new ATOM 1076 N THR A 73 3.778 -3.155 -4.072 1.00 0.14 N ATOM 1077 CA THR A 73 4.652 -4.257 -3.784 1.00 0.16 C ATOM 1078 C THR A 73 5.817 -4.326 -4.801 1.00 0.18 C ATOM 1079 O THR A 73 6.875 -4.844 -4.500 1.00 0.28 O ATOM 1080 CB THR A 73 3.842 -5.585 -3.754 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.753 -5.441 -2.832 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.685 -6.751 -3.297 1.00 0.19 C ATOM 0 H THR A 73 2.821 -3.439 -4.281 1.00 0.14 H new ATOM 0 HA THR A 73 5.094 -4.104 -2.800 1.00 0.16 H new ATOM 0 HB THR A 73 3.492 -5.784 -4.767 1.00 0.17 H new ATOM 0 HG1 THR A 73 2.002 -4.997 -3.279 1.00 0.19 H new ATOM 0 HG21 THR A 73 4.080 -7.657 -3.291 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.526 -6.881 -3.978 1.00 0.19 H new ATOM 0 HG23 THR A 73 5.059 -6.558 -2.291 1.00 0.19 H new ATOM 1090 N LYS A 74 5.634 -3.731 -5.968 1.00 0.15 N ATOM 1091 CA LYS A 74 6.652 -3.726 -6.990 1.00 0.18 C ATOM 1092 C LYS A 74 7.768 -2.812 -6.527 1.00 0.18 C ATOM 1093 O LYS A 74 8.911 -3.234 -6.375 1.00 0.26 O ATOM 1094 CB LYS A 74 6.075 -3.200 -8.301 1.00 0.23 C ATOM 1095 CG LYS A 74 6.639 -3.841 -9.552 1.00 0.39 C ATOM 1096 CD LYS A 74 6.185 -5.290 -9.663 1.00 1.21 C ATOM 1097 CE LYS A 74 4.664 -5.386 -9.765 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.194 -6.774 -9.805 1.00 2.01 N ATOM 0 H LYS A 74 4.777 -3.242 -6.227 1.00 0.15 H new ATOM 0 HA LYS A 74 7.024 -4.737 -7.156 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.995 -3.348 -8.290 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.249 -2.125 -8.352 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.314 -3.284 -10.431 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.728 -3.796 -9.531 1.00 0.39 H new ATOM 0 HD2 LYS A 74 6.641 -5.750 -10.540 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.530 -5.850 -8.793 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.212 -4.877 -8.914 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.329 -4.866 -10.662 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.156 -6.787 -9.874 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 4.602 -7.255 -10.632 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.489 -7.266 -8.937 1.00 2.01 H new ATOM 1112 N TYR A 75 7.395 -1.577 -6.215 1.00 0.15 N ATOM 1113 CA TYR A 75 8.318 -0.577 -5.761 1.00 0.16 C ATOM 1114 C TYR A 75 8.891 -0.950 -4.394 1.00 0.16 C ATOM 1115 O TYR A 75 10.095 -0.882 -4.179 1.00 0.18 O ATOM 1116 CB TYR A 75 7.597 0.782 -5.716 1.00 0.22 C ATOM 1117 CG TYR A 75 8.363 1.884 -5.024 1.00 0.26 C ATOM 1118 CD1 TYR A 75 9.586 2.285 -5.508 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.856 2.536 -3.910 1.00 0.32 C ATOM 1120 CE1 TYR A 75 10.288 3.299 -4.917 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.561 3.557 -3.306 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.748 3.876 -3.689 1.00 0.44 C ATOM 1123 OH TYR A 75 10.508 4.959 -3.241 1.00 0.50 O ATOM 0 H TYR A 75 6.430 -1.251 -6.275 1.00 0.15 H new ATOM 0 HA TYR A 75 9.158 -0.511 -6.453 1.00 0.16 H new ATOM 0 HB2 TYR A 75 7.380 1.096 -6.737 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.639 0.653 -5.212 1.00 0.22 H new ATOM 0 HD1 TYR A 75 10.001 1.789 -6.373 1.00 0.49 H new ATOM 0 HD2 TYR A 75 6.897 2.241 -3.510 1.00 0.32 H new ATOM 0 HE1 TYR A 75 11.211 3.661 -5.344 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.106 4.102 -2.492 1.00 0.37 H new ATOM 0 HH TYR A 75 10.235 5.196 -2.330 1.00 0.50 H new ATOM 1133 N ILE A 76 8.029 -1.379 -3.512 1.00 0.16 N ATOM 1134 CA ILE A 76 8.391 -1.716 -2.160 1.00 0.18 C ATOM 1135 C ILE A 76 9.344 -2.941 -2.093 1.00 0.21 C ATOM 1136 O ILE A 76 10.365 -2.869 -1.449 1.00 0.32 O ATOM 1137 CB ILE A 76 7.114 -1.935 -1.280 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.288 -0.641 -1.213 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.476 -2.390 0.125 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.972 -0.780 -0.471 1.00 0.21 C ATOM 0 H ILE A 76 7.038 -1.507 -3.716 1.00 0.16 H new ATOM 0 HA ILE A 76 8.944 -0.869 -1.753 1.00 0.18 H new ATOM 0 HB ILE A 76 6.520 -2.721 -1.747 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.885 0.133 -0.730 1.00 0.20 H new ATOM 0 HG13 ILE A 76 6.085 -0.300 -2.228 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.566 -2.532 0.707 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.024 -3.331 0.073 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.098 -1.634 0.603 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.452 0.178 -0.470 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.353 -1.529 -0.965 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.164 -1.089 0.556 1.00 0.21 H new ATOM 1152 N LEU A 77 9.008 -4.040 -2.777 1.00 0.19 N ATOM 1153 CA LEU A 77 9.807 -5.286 -2.699 1.00 0.23 C ATOM 1154 C LEU A 77 11.151 -5.101 -3.389 1.00 0.29 C ATOM 1155 O LEU A 77 12.191 -5.428 -2.834 1.00 0.34 O ATOM 1156 CB LEU A 77 9.046 -6.473 -3.341 1.00 0.23 C ATOM 1157 CG LEU A 77 9.483 -7.924 -2.986 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.495 -8.901 -3.577 1.00 0.92 C ATOM 1159 CD2 LEU A 77 10.880 -8.272 -3.493 1.00 0.87 C ATOM 0 H LEU A 77 8.195 -4.101 -3.390 1.00 0.19 H new ATOM 0 HA LEU A 77 9.976 -5.510 -1.646 1.00 0.23 H new ATOM 0 HB2 LEU A 77 7.993 -6.372 -3.077 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.115 -6.363 -4.423 1.00 0.23 H new ATOM 0 HG LEU A 77 9.506 -7.989 -1.898 1.00 0.34 H new ATOM 0 HD11 LEU A 77 8.798 -9.919 -3.330 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.503 -8.708 -3.168 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.470 -8.782 -4.660 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.124 -9.297 -3.213 1.00 0.87 H new ATOM 0 HD22 LEU A 77 10.907 -8.176 -4.578 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.608 -7.592 -3.050 1.00 0.87 H new ATOM 1171 N ASP A 78 11.130 -4.562 -4.588 1.00 0.33 N ATOM 1172 CA ASP A 78 12.364 -4.387 -5.373 1.00 0.41 C ATOM 1173 C ASP A 78 13.349 -3.465 -4.663 1.00 0.45 C ATOM 1174 O ASP A 78 14.558 -3.665 -4.706 1.00 0.53 O ATOM 1175 CB ASP A 78 12.038 -3.852 -6.767 1.00 0.43 C ATOM 1176 CG ASP A 78 13.266 -3.571 -7.598 1.00 0.52 C ATOM 1177 OD1 ASP A 78 14.005 -4.521 -7.930 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.518 -2.398 -7.926 1.00 0.54 O ATOM 0 H ASP A 78 10.283 -4.234 -5.052 1.00 0.33 H new ATOM 0 HA ASP A 78 12.837 -5.364 -5.474 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.411 -4.575 -7.289 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.455 -2.936 -6.670 1.00 0.43 H new ATOM 1183 N HIS A 79 12.810 -2.527 -3.944 1.00 0.41 N ATOM 1184 CA HIS A 79 13.580 -1.512 -3.257 1.00 0.47 C ATOM 1185 C HIS A 79 13.741 -1.797 -1.760 1.00 0.52 C ATOM 1186 O HIS A 79 14.208 -0.940 -1.018 1.00 0.74 O ATOM 1187 CB HIS A 79 13.014 -0.123 -3.530 1.00 0.47 C ATOM 1188 CG HIS A 79 13.249 0.347 -4.941 1.00 0.52 C ATOM 1189 ND1 HIS A 79 14.372 1.031 -5.328 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.500 0.205 -6.060 1.00 0.53 C ATOM 1191 CE1 HIS A 79 14.306 1.292 -6.616 1.00 0.79 C ATOM 1192 NE2 HIS A 79 13.181 0.801 -7.080 1.00 0.67 N ATOM 0 H HIS A 79 11.803 -2.437 -3.810 1.00 0.41 H new ATOM 0 HA HIS A 79 14.590 -1.542 -3.666 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.943 -0.129 -3.330 1.00 0.47 H new ATOM 0 HB3 HIS A 79 13.464 0.588 -2.837 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.542 -0.288 -6.131 1.00 0.53 H new ATOM 0 HE1 HIS A 79 15.051 1.820 -7.193 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.866 0.856 -8.049 1.00 0.67 H new ATOM 1201 N GLN A 80 13.295 -2.976 -1.337 1.00 0.47 N ATOM 1202 CA GLN A 80 13.342 -3.433 0.073 1.00 0.52 C ATOM 1203 C GLN A 80 14.650 -3.184 0.803 1.00 0.62 C ATOM 1204 O GLN A 80 15.748 -3.232 0.224 1.00 0.89 O ATOM 1205 CB GLN A 80 13.029 -4.916 0.165 1.00 0.64 C ATOM 1206 CG GLN A 80 11.568 -5.217 0.199 1.00 0.53 C ATOM 1207 CD GLN A 80 10.946 -4.769 1.479 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.580 -4.781 2.521 1.00 1.07 O ATOM 1209 NE2 GLN A 80 9.745 -4.331 1.417 1.00 0.53 N ATOM 0 H GLN A 80 12.880 -3.663 -1.966 1.00 0.47 H new ATOM 0 HA GLN A 80 12.587 -2.822 0.569 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.477 -5.427 -0.687 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.496 -5.322 1.062 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.074 -4.724 -0.638 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.413 -6.289 0.074 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.245 -4.336 0.528 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.287 -3.977 2.257 1.00 0.53 H new ATOM 1218 N ALA A 81 14.510 -2.954 2.080 1.00 0.73 N ATOM 1219 CA ALA A 81 15.606 -2.781 2.975 1.00 0.89 C ATOM 1220 C ALA A 81 15.472 -3.838 4.057 1.00 1.93 C ATOM 1221 O ALA A 81 14.807 -3.589 5.062 1.00 2.48 O ATOM 1222 CB ALA A 81 15.595 -1.376 3.570 1.00 1.57 C ATOM 1223 OXT ALA A 81 15.950 -4.969 3.846 1.00 2.75 O ATOM 0 H ALA A 81 13.599 -2.881 2.534 1.00 0.73 H new ATOM 0 HA ALA A 81 16.556 -2.895 2.453 1.00 0.89 H new ATOM 0 HB1 ALA A 81 16.439 -1.262 4.251 1.00 1.57 H new ATOM 0 HB2 ALA A 81 15.674 -0.641 2.769 1.00 1.57 H new ATOM 0 HB3 ALA A 81 14.665 -1.219 4.116 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.368 9.845 -2.886 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.594 10.657 -3.041 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.748 9.291 -4.096 1.00 1.10 O HETATM 1233 O27 SXH A 101 -7.281 10.751 -2.163 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.982 10.121 -1.831 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.939 11.123 -1.317 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.731 12.176 -2.385 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.461 11.798 -0.046 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.574 10.350 -0.955 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.816 9.440 0.095 1.00 1.96 O HETATM 1240 C34 SXH A 101 -3.113 9.474 -2.083 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.226 8.246 -1.965 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.599 10.044 -3.124 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.116 9.327 -4.295 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.129 9.337 -5.433 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.195 8.234 -5.391 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.093 8.188 -6.242 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.077 7.355 -4.427 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.975 6.261 -4.233 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.310 5.096 -3.561 1.00 0.65 C HETATM 1250 S1 SXH A 101 -2.810 4.736 -4.305 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.653 3.135 -3.663 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.572 2.304 -3.678 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.295 2.813 -3.057 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.236 1.437 -2.418 1.00 0.46 C HETATM 1255 C4 SXH A 101 0.066 1.200 -1.669 1.00 0.62 C HETATM 1256 C5 SXH A 101 0.187 2.066 -0.427 1.00 0.60 C HETATM 1257 C6 SXH A 101 1.531 1.848 0.226 1.00 0.67 C HETATM 0 HO33 SXH A 101 -3.030 8.868 0.220 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.298 7.458 -3.777 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.528 11.061 -3.124 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.153 5.321 -2.506 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.822 6.590 -3.631 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.634 10.303 -5.436 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.184 9.778 -4.636 1.00 1.02 H new HETATM 0 H31B SXH A 101 -6.390 12.323 -0.268 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.645 11.043 0.718 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.376 11.701 -3.300 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.674 12.685 -2.583 1.00 1.22 H new HETATM 0 H28A SXH A 101 -6.141 9.352 -1.075 1.00 0.52 H new HETATM 0 H6B SXH A 101 1.633 0.800 0.509 1.00 0.67 H new HETATM 0 H6A SXH A 101 2.323 2.113 -0.474 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.609 2.473 1.116 1.00 0.67 H new HETATM 0 H5A SXH A 101 0.069 3.116 -0.693 1.00 0.60 H new HETATM 0 H5 SXH A 101 -0.611 1.823 0.275 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.132 0.150 -1.384 1.00 0.62 H new HETATM 0 H43 SXH A 101 -4.962 4.224 -3.607 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.373 5.944 -5.197 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.906 1.403 -2.333 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.074 1.323 -1.730 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.588 9.257 -6.376 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.890 8.297 -4.021 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.841 11.121 -0.716 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.720 12.509 0.319 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.993 12.901 -2.042 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.352 0.676 -3.190 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.533 2.879 -3.834 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.591 9.621 -2.717 1.00 0.52 H new HETATM 0 H2 SXH A 101 -1.051 3.565 -2.307 1.00 0.61 H new