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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0729 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.57 F(o=-2.3,f=-0.57) USER MOD Single : A 16 ASN : amide:sc= -4.18! C(o=-4.2!,f=-5.6!) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= -0.0644 (180deg=-0.355) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 0.73 (180deg=0.562) USER MOD Single : A 31 SER OG : rot 27:sc= 1.15 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0735 USER MOD Single : A 42 SER OG : rot -150:sc= 0.191 USER MOD Single : A 43 MET CE :methyl -170:sc= -7.03! (180deg=-7.38!) USER MOD Single : A 57 LYS NZ :NH3+ 146:sc= 0.949 (180deg=-1.37!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN :FLIP amide:sc= -0.232 F(o=-1.1,f=-0.23) USER MOD Single : A 67 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0166) USER MOD Single : A 68 THR OG1 : rot 180:sc= -2.72! USER MOD Single : A 73 THR OG1 : rot 92:sc= 1.23 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN : amide:sc= -4.83! C(o=-4.8!,f=-6.4!) USER MOD Single : A 101 SXH O33 : rot 119:sc= 0.237 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.328 -5.773 5.017 1.00 1.43 N ATOM 2 CA ALA A 1 13.308 -6.420 3.712 1.00 0.89 C ATOM 3 C ALA A 1 12.039 -7.239 3.575 1.00 0.84 C ATOM 4 O ALA A 1 11.899 -8.294 4.199 1.00 1.31 O ATOM 5 CB ALA A 1 14.542 -7.289 3.515 1.00 1.02 C ATOM 0 H1 ALA A 1 14.198 -5.211 5.112 1.00 1.43 H new ATOM 0 H2 ALA A 1 12.501 -5.149 5.108 1.00 1.43 H new ATOM 0 H3 ALA A 1 13.300 -6.496 5.764 1.00 1.43 H new ATOM 0 HA ALA A 1 13.322 -5.655 2.936 1.00 0.89 H new ATOM 0 HB1 ALA A 1 14.502 -7.760 2.533 1.00 1.02 H new ATOM 0 HB2 ALA A 1 15.437 -6.671 3.585 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.572 -8.059 4.286 1.00 1.02 H new ATOM 13 N ALA A 2 11.104 -6.736 2.806 1.00 0.70 N ATOM 14 CA ALA A 2 9.825 -7.386 2.611 1.00 0.62 C ATOM 15 C ALA A 2 9.724 -7.975 1.211 1.00 0.65 C ATOM 16 O ALA A 2 10.498 -7.613 0.326 1.00 0.87 O ATOM 17 CB ALA A 2 8.702 -6.395 2.856 1.00 0.59 C ATOM 0 H ALA A 2 11.207 -5.860 2.294 1.00 0.70 H new ATOM 0 HA ALA A 2 9.737 -8.205 3.325 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.742 -6.889 2.708 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.764 -6.021 3.878 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.793 -5.562 2.158 1.00 0.59 H new ATOM 23 N THR A 3 8.745 -8.836 1.007 1.00 0.51 N ATOM 24 CA THR A 3 8.562 -9.533 -0.239 1.00 0.54 C ATOM 25 C THR A 3 7.139 -9.301 -0.723 1.00 0.42 C ATOM 26 O THR A 3 6.451 -8.461 -0.152 1.00 0.37 O ATOM 27 CB THR A 3 8.811 -11.035 -0.051 1.00 0.64 C ATOM 28 OG1 THR A 3 8.057 -11.481 1.089 1.00 0.63 O ATOM 29 CG2 THR A 3 10.292 -11.330 0.154 1.00 0.82 C ATOM 0 H THR A 3 8.049 -9.070 1.715 1.00 0.51 H new ATOM 0 HA THR A 3 9.272 -9.157 -0.975 1.00 0.54 H new ATOM 0 HB THR A 3 8.493 -11.565 -0.949 1.00 0.64 H new ATOM 0 HG1 THR A 3 8.203 -12.441 1.223 1.00 0.63 H new ATOM 0 HG21 THR A 3 10.435 -12.403 0.284 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.854 -10.992 -0.717 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.648 -10.806 1.041 1.00 0.82 H new ATOM 37 N GLN A 4 6.677 -10.080 -1.694 1.00 0.44 N ATOM 38 CA GLN A 4 5.349 -9.901 -2.266 1.00 0.42 C ATOM 39 C GLN A 4 4.287 -10.045 -1.196 1.00 0.38 C ATOM 40 O GLN A 4 3.542 -9.111 -0.937 1.00 0.38 O ATOM 41 CB GLN A 4 5.141 -10.879 -3.459 1.00 0.52 C ATOM 42 CG GLN A 4 3.839 -10.734 -4.287 1.00 0.66 C ATOM 43 CD GLN A 4 2.617 -11.419 -3.687 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.852 -10.695 -2.923 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 2.358 -12.597 -3.950 1.00 0.63 N flip ATOM 0 H GLN A 4 7.208 -10.848 -2.104 1.00 0.44 H new ATOM 0 HA GLN A 4 5.258 -8.890 -2.663 1.00 0.42 H new ATOM 0 HB2 GLN A 4 5.986 -10.765 -4.138 1.00 0.52 H new ATOM 0 HB3 GLN A 4 5.180 -11.896 -3.070 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.620 -9.673 -4.409 1.00 0.66 H new ATOM 0 HG3 GLN A 4 4.012 -11.140 -5.284 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.981 -13.134 -4.553 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.521 -13.033 -3.564 1.00 0.63 H new ATOM 54 N GLU A 5 4.287 -11.167 -0.514 1.00 0.40 N ATOM 55 CA GLU A 5 3.272 -11.454 0.474 1.00 0.46 C ATOM 56 C GLU A 5 3.473 -10.592 1.708 1.00 0.37 C ATOM 57 O GLU A 5 2.511 -10.164 2.355 1.00 0.37 O ATOM 58 CB GLU A 5 3.315 -12.938 0.831 1.00 0.63 C ATOM 59 CG GLU A 5 2.324 -13.356 1.886 1.00 1.35 C ATOM 60 CD GLU A 5 2.357 -14.827 2.136 1.00 1.79 C ATOM 61 OE1 GLU A 5 1.703 -15.567 1.398 1.00 2.08 O ATOM 62 OE2 GLU A 5 3.039 -15.277 3.076 1.00 2.43 O ATOM 0 H GLU A 5 4.985 -11.902 -0.627 1.00 0.40 H new ATOM 0 HA GLU A 5 2.291 -11.220 0.061 1.00 0.46 H new ATOM 0 HB2 GLU A 5 3.133 -13.521 -0.072 1.00 0.63 H new ATOM 0 HB3 GLU A 5 4.319 -13.187 1.175 1.00 0.63 H new ATOM 0 HG2 GLU A 5 2.538 -12.826 2.814 1.00 1.35 H new ATOM 0 HG3 GLU A 5 1.321 -13.064 1.576 1.00 1.35 H new ATOM 69 N GLU A 6 4.721 -10.290 1.981 1.00 0.36 N ATOM 70 CA GLU A 6 5.088 -9.536 3.152 1.00 0.37 C ATOM 71 C GLU A 6 4.546 -8.113 3.055 1.00 0.29 C ATOM 72 O GLU A 6 3.876 -7.631 3.980 1.00 0.31 O ATOM 73 CB GLU A 6 6.590 -9.517 3.297 1.00 0.46 C ATOM 74 CG GLU A 6 7.075 -9.061 4.651 1.00 0.67 C ATOM 75 CD GLU A 6 6.621 -9.977 5.760 1.00 1.38 C ATOM 76 OE1 GLU A 6 7.315 -10.970 6.055 1.00 2.07 O ATOM 77 OE2 GLU A 6 5.570 -9.708 6.370 1.00 1.91 O ATOM 0 H GLU A 6 5.510 -10.562 1.395 1.00 0.36 H new ATOM 0 HA GLU A 6 4.654 -10.011 4.032 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.975 -10.518 3.104 1.00 0.46 H new ATOM 0 HB3 GLU A 6 7.009 -8.862 2.534 1.00 0.46 H new ATOM 0 HG2 GLU A 6 8.164 -9.011 4.647 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.711 -8.052 4.844 1.00 0.67 H new ATOM 84 N ILE A 7 4.839 -7.443 1.936 1.00 0.24 N ATOM 85 CA ILE A 7 4.324 -6.114 1.685 1.00 0.19 C ATOM 86 C ILE A 7 2.808 -6.130 1.721 1.00 0.17 C ATOM 87 O ILE A 7 2.196 -5.339 2.439 1.00 0.20 O ATOM 88 CB ILE A 7 4.812 -5.601 0.323 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.325 -5.513 0.333 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.208 -4.237 0.010 1.00 0.19 C ATOM 91 CD1 ILE A 7 6.919 -5.238 -1.006 1.00 0.25 C ATOM 0 H ILE A 7 5.434 -7.810 1.193 1.00 0.24 H new ATOM 0 HA ILE A 7 4.691 -5.444 2.462 1.00 0.19 H new ATOM 0 HB ILE A 7 4.492 -6.298 -0.452 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.630 -4.727 1.024 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.732 -6.449 0.716 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.568 -3.894 -0.960 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.121 -4.317 -0.014 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.502 -3.523 0.780 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.004 -5.189 -0.919 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.646 -6.036 -1.696 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.542 -4.287 -1.383 1.00 0.25 H new ATOM 103 N VAL A 8 2.226 -7.064 0.983 1.00 0.15 N ATOM 104 CA VAL A 8 0.758 -7.192 0.880 1.00 0.15 C ATOM 105 C VAL A 8 0.093 -7.260 2.256 1.00 0.17 C ATOM 106 O VAL A 8 -0.760 -6.432 2.569 1.00 0.19 O ATOM 107 CB VAL A 8 0.344 -8.427 0.022 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.157 -8.684 0.099 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.722 -8.190 -1.417 1.00 0.18 C ATOM 0 H VAL A 8 2.742 -7.755 0.438 1.00 0.15 H new ATOM 0 HA VAL A 8 0.405 -6.292 0.377 1.00 0.15 H new ATOM 0 HB VAL A 8 0.866 -9.298 0.418 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.409 -9.552 -0.511 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.441 -8.873 1.134 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.695 -7.811 -0.271 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.433 -9.053 -2.016 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.208 -7.303 -1.787 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.799 -8.042 -1.491 1.00 0.18 H new ATOM 119 N ALA A 9 0.505 -8.215 3.077 1.00 0.19 N ATOM 120 CA ALA A 9 -0.099 -8.421 4.391 1.00 0.22 C ATOM 121 C ALA A 9 0.099 -7.211 5.306 1.00 0.18 C ATOM 122 O ALA A 9 -0.768 -6.903 6.136 1.00 0.20 O ATOM 123 CB ALA A 9 0.453 -9.681 5.037 1.00 0.28 C ATOM 0 H ALA A 9 1.260 -8.865 2.857 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.172 -8.543 4.245 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.007 -9.820 6.015 1.00 0.28 H new ATOM 0 HB2 ALA A 9 0.230 -10.541 4.406 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.533 -9.587 5.154 1.00 0.28 H new ATOM 129 N GLY A 10 1.198 -6.499 5.107 1.00 0.17 N ATOM 130 CA GLY A 10 1.513 -5.360 5.911 1.00 0.17 C ATOM 131 C GLY A 10 0.655 -4.204 5.529 1.00 0.15 C ATOM 132 O GLY A 10 0.100 -3.544 6.376 1.00 0.18 O ATOM 0 H GLY A 10 1.886 -6.705 4.382 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.366 -5.598 6.964 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.564 -5.098 5.787 1.00 0.17 H new ATOM 136 N LEU A 11 0.529 -3.978 4.232 1.00 0.14 N ATOM 137 CA LEU A 11 -0.341 -2.929 3.719 1.00 0.14 C ATOM 138 C LEU A 11 -1.751 -3.229 4.130 1.00 0.13 C ATOM 139 O LEU A 11 -2.444 -2.363 4.649 1.00 0.15 O ATOM 140 CB LEU A 11 -0.283 -2.858 2.187 1.00 0.14 C ATOM 141 CG LEU A 11 1.075 -2.571 1.562 1.00 0.18 C ATOM 142 CD1 LEU A 11 0.964 -2.559 0.046 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.625 -1.254 2.071 1.00 0.26 C ATOM 0 H LEU A 11 1.019 -4.508 3.512 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.007 -1.974 4.125 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.646 -3.806 1.789 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.978 -2.086 1.857 1.00 0.14 H new ATOM 0 HG LEU A 11 1.767 -3.362 1.850 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.942 -2.353 -0.389 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.610 -3.530 -0.301 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.260 -1.786 -0.261 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.596 -1.064 1.614 1.00 0.26 H new ATOM 0 HD22 LEU A 11 0.938 -0.448 1.811 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.737 -1.301 3.154 1.00 0.26 H new ATOM 155 N ALA A 12 -2.143 -4.485 3.942 1.00 0.12 N ATOM 156 CA ALA A 12 -3.471 -4.941 4.248 1.00 0.13 C ATOM 157 C ALA A 12 -3.860 -4.650 5.658 1.00 0.13 C ATOM 158 O ALA A 12 -4.870 -4.034 5.863 1.00 0.15 O ATOM 159 CB ALA A 12 -3.645 -6.404 3.963 1.00 0.14 C ATOM 0 H ALA A 12 -1.533 -5.213 3.569 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.135 -4.380 3.590 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.664 -6.704 4.209 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.456 -6.594 2.906 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.942 -6.978 4.566 1.00 0.14 H new ATOM 165 N GLU A 13 -3.034 -5.042 6.631 1.00 0.13 N ATOM 166 CA GLU A 13 -3.378 -4.838 8.043 1.00 0.18 C ATOM 167 C GLU A 13 -3.606 -3.367 8.375 1.00 0.18 C ATOM 168 O GLU A 13 -4.404 -3.036 9.254 1.00 0.27 O ATOM 169 CB GLU A 13 -2.380 -5.508 8.999 1.00 0.27 C ATOM 170 CG GLU A 13 -0.945 -5.071 8.833 1.00 0.28 C ATOM 171 CD GLU A 13 -0.024 -5.735 9.816 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.373 -6.884 9.582 1.00 0.76 O ATOM 173 OE2 GLU A 13 0.309 -5.127 10.858 1.00 0.66 O ATOM 0 H GLU A 13 -2.135 -5.496 6.473 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.331 -5.343 8.201 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.690 -5.305 10.024 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.434 -6.588 8.858 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.614 -5.298 7.820 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -0.882 -3.990 8.954 1.00 0.28 H new ATOM 180 N ILE A 14 -2.953 -2.501 7.633 1.00 0.13 N ATOM 181 CA ILE A 14 -3.152 -1.065 7.786 1.00 0.13 C ATOM 182 C ILE A 14 -4.501 -0.664 7.107 1.00 0.13 C ATOM 183 O ILE A 14 -5.354 -0.010 7.715 1.00 0.17 O ATOM 184 CB ILE A 14 -1.982 -0.297 7.146 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.658 -0.846 7.676 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.092 1.171 7.527 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.539 -0.421 6.866 1.00 0.25 C ATOM 0 H ILE A 14 -2.277 -2.760 6.915 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.189 -0.811 8.845 1.00 0.13 H new ATOM 0 HB ILE A 14 -2.018 -0.412 6.063 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.524 -0.517 8.706 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.707 -1.935 7.693 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.268 1.726 7.079 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.039 1.571 7.164 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.049 1.270 8.612 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.443 -0.848 7.301 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.428 -0.774 5.841 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.613 0.666 6.870 1.00 0.25 H new ATOM 199 N VAL A 15 -4.665 -1.056 5.835 1.00 0.10 N ATOM 200 CA VAL A 15 -5.889 -0.873 5.048 1.00 0.11 C ATOM 201 C VAL A 15 -7.111 -1.410 5.803 1.00 0.12 C ATOM 202 O VAL A 15 -8.179 -0.810 5.757 1.00 0.17 O ATOM 203 CB VAL A 15 -5.771 -1.599 3.672 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.017 -1.410 2.823 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.573 -1.093 2.919 1.00 0.15 C ATOM 0 H VAL A 15 -3.925 -1.524 5.311 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.018 0.196 4.881 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.658 -2.664 3.876 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -6.893 -1.931 1.874 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.881 -1.815 3.350 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.172 -0.347 2.636 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.502 -1.607 1.961 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.676 -0.021 2.749 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.671 -1.283 3.501 1.00 0.15 H new ATOM 215 N ASN A 16 -6.929 -2.533 6.490 1.00 0.11 N ATOM 216 CA ASN A 16 -7.969 -3.147 7.326 1.00 0.15 C ATOM 217 C ASN A 16 -8.492 -2.146 8.342 1.00 0.19 C ATOM 218 O ASN A 16 -9.698 -2.011 8.529 1.00 0.27 O ATOM 219 CB ASN A 16 -7.447 -4.373 8.122 1.00 0.18 C ATOM 220 CG ASN A 16 -7.322 -5.702 7.401 1.00 0.32 C ATOM 221 OD1 ASN A 16 -7.562 -6.726 7.996 1.00 0.85 O ATOM 222 ND2 ASN A 16 -6.924 -5.727 6.181 1.00 0.15 N ATOM 0 H ASN A 16 -6.050 -3.051 6.486 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.753 -3.468 6.640 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.465 -4.117 8.519 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.108 -4.520 8.976 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -6.807 -6.619 5.701 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -6.725 -4.855 5.691 1.00 0.15 H new ATOM 229 N GLU A 17 -7.572 -1.423 8.960 1.00 0.21 N ATOM 230 CA GLU A 17 -7.895 -0.470 10.003 1.00 0.29 C ATOM 231 C GLU A 17 -8.604 0.765 9.463 1.00 0.27 C ATOM 232 O GLU A 17 -9.683 1.127 9.943 1.00 0.39 O ATOM 233 CB GLU A 17 -6.624 -0.028 10.746 1.00 0.40 C ATOM 234 CG GLU A 17 -5.894 -1.136 11.477 1.00 0.51 C ATOM 235 CD GLU A 17 -6.718 -1.747 12.580 1.00 1.42 C ATOM 236 OE1 GLU A 17 -7.461 -2.707 12.321 1.00 2.35 O ATOM 237 OE2 GLU A 17 -6.637 -1.278 13.736 1.00 1.56 O ATOM 0 H GLU A 17 -6.576 -1.483 8.749 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.572 -0.981 10.688 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.940 0.426 10.028 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.892 0.747 11.465 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -5.615 -1.913 10.765 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -4.969 -0.741 11.897 1.00 0.51 H new ATOM 244 N ILE A 18 -8.019 1.399 8.461 1.00 0.21 N ATOM 245 CA ILE A 18 -8.534 2.700 8.031 1.00 0.22 C ATOM 246 C ILE A 18 -9.565 2.564 6.912 1.00 0.23 C ATOM 247 O ILE A 18 -10.675 3.050 7.036 1.00 0.28 O ATOM 248 CB ILE A 18 -7.398 3.569 7.466 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.103 3.388 8.244 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.815 5.039 7.532 1.00 0.28 C ATOM 251 CD1 ILE A 18 -4.942 4.043 7.570 1.00 0.27 C ATOM 0 H ILE A 18 -7.213 1.054 7.940 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.989 3.151 8.913 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.219 3.259 6.436 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.222 3.804 9.245 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.899 2.324 8.363 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.015 5.662 7.133 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.719 5.188 6.942 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -8.009 5.316 8.568 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.041 3.886 8.163 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.804 3.609 6.579 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.132 5.112 7.475 1.00 0.27 H new ATOM 263 N ALA A 19 -9.195 1.897 5.818 1.00 0.21 N ATOM 264 CA ALA A 19 -10.115 1.770 4.689 1.00 0.26 C ATOM 265 C ALA A 19 -11.224 0.799 4.998 1.00 0.26 C ATOM 266 O ALA A 19 -12.389 1.097 4.791 1.00 0.44 O ATOM 267 CB ALA A 19 -9.389 1.352 3.425 1.00 0.28 C ATOM 0 H ALA A 19 -8.288 1.447 5.691 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.554 2.753 4.519 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.103 1.267 2.606 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -8.636 2.099 3.174 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -8.905 0.389 3.585 1.00 0.28 H new ATOM 273 N GLY A 20 -10.858 -0.340 5.518 1.00 0.18 N ATOM 274 CA GLY A 20 -11.828 -1.343 5.828 1.00 0.22 C ATOM 275 C GLY A 20 -11.740 -2.525 4.899 1.00 0.18 C ATOM 276 O GLY A 20 -12.646 -3.346 4.858 1.00 0.27 O ATOM 0 H GLY A 20 -9.894 -0.593 5.735 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.686 -1.679 6.855 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.827 -0.911 5.770 1.00 0.22 H new ATOM 280 N ILE A 21 -10.663 -2.615 4.134 1.00 0.14 N ATOM 281 CA ILE A 21 -10.486 -3.742 3.248 1.00 0.15 C ATOM 282 C ILE A 21 -9.829 -4.860 4.021 1.00 0.16 C ATOM 283 O ILE A 21 -8.713 -4.682 4.479 1.00 0.17 O ATOM 284 CB ILE A 21 -9.607 -3.377 2.037 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.246 -2.231 1.278 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.413 -4.578 1.125 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.672 -2.515 0.890 1.00 0.25 C ATOM 0 H ILE A 21 -9.910 -1.927 4.112 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.463 -4.048 2.873 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.624 -3.069 2.394 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.213 -1.331 1.892 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.663 -2.026 0.380 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.789 -4.294 0.278 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.928 -5.382 1.680 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.382 -4.920 0.763 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.079 -1.661 0.349 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.706 -3.398 0.252 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.265 -2.692 1.787 1.00 0.25 H new ATOM 299 N PRO A 22 -10.522 -6.009 4.193 1.00 0.21 N ATOM 300 CA PRO A 22 -10.025 -7.155 4.978 1.00 0.24 C ATOM 301 C PRO A 22 -8.724 -7.736 4.421 1.00 0.21 C ATOM 302 O PRO A 22 -8.380 -7.531 3.239 1.00 0.21 O ATOM 303 CB PRO A 22 -11.153 -8.186 4.866 1.00 0.33 C ATOM 304 CG PRO A 22 -12.350 -7.398 4.494 1.00 0.33 C ATOM 305 CD PRO A 22 -11.849 -6.285 3.630 1.00 0.25 C ATOM 0 HA PRO A 22 -9.790 -6.864 6.002 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.926 -8.940 4.113 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -11.303 -8.712 5.809 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -13.073 -8.014 3.959 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.854 -7.010 5.379 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.790 -6.581 2.583 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.499 -5.411 3.679 1.00 0.25 H new ATOM 313 N VAL A 23 -8.010 -8.502 5.258 1.00 0.24 N ATOM 314 CA VAL A 23 -6.707 -9.048 4.880 1.00 0.29 C ATOM 315 C VAL A 23 -6.779 -10.007 3.699 1.00 0.35 C ATOM 316 O VAL A 23 -5.796 -10.206 2.998 1.00 0.51 O ATOM 317 CB VAL A 23 -5.925 -9.755 6.035 1.00 0.37 C ATOM 318 CG1 VAL A 23 -5.425 -8.772 7.065 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.777 -10.840 6.694 1.00 0.90 C ATOM 0 H VAL A 23 -8.315 -8.755 6.198 1.00 0.24 H new ATOM 0 HA VAL A 23 -6.153 -8.152 4.600 1.00 0.29 H new ATOM 0 HB VAL A 23 -5.053 -10.228 5.584 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.888 -9.307 7.848 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.755 -8.056 6.589 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -6.271 -8.242 7.502 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -6.208 -11.314 7.493 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.680 -10.392 7.108 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -7.052 -11.588 5.951 1.00 0.90 H new ATOM 329 N GLU A 24 -7.950 -10.565 3.462 1.00 0.37 N ATOM 330 CA GLU A 24 -8.117 -11.536 2.390 1.00 0.54 C ATOM 331 C GLU A 24 -8.610 -10.869 1.126 1.00 0.40 C ATOM 332 O GLU A 24 -8.823 -11.534 0.109 1.00 0.46 O ATOM 333 CB GLU A 24 -9.098 -12.638 2.781 1.00 0.87 C ATOM 334 CG GLU A 24 -8.721 -13.418 4.023 1.00 1.32 C ATOM 335 CD GLU A 24 -9.705 -14.524 4.311 1.00 2.07 C ATOM 336 OE1 GLU A 24 -10.860 -14.224 4.683 1.00 2.34 O ATOM 337 OE2 GLU A 24 -9.336 -15.718 4.178 1.00 2.99 O ATOM 0 H GLU A 24 -8.798 -10.366 3.992 1.00 0.37 H new ATOM 0 HA GLU A 24 -7.137 -11.979 2.211 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -10.080 -12.192 2.935 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -9.191 -13.334 1.947 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -7.725 -13.842 3.897 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -8.674 -12.742 4.877 1.00 1.32 H new ATOM 344 N ASP A 25 -8.823 -9.575 1.173 1.00 0.30 N ATOM 345 CA ASP A 25 -9.315 -8.894 -0.002 1.00 0.25 C ATOM 346 C ASP A 25 -8.159 -8.229 -0.726 1.00 0.20 C ATOM 347 O ASP A 25 -8.093 -8.245 -1.950 1.00 0.20 O ATOM 348 CB ASP A 25 -10.427 -7.900 0.351 1.00 0.31 C ATOM 349 CG ASP A 25 -11.201 -7.427 -0.871 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.459 -8.230 -1.788 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.529 -6.222 -0.943 1.00 0.53 O ATOM 0 H ASP A 25 -8.668 -8.984 1.990 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.763 -9.625 -0.675 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -11.116 -8.367 1.054 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -9.991 -7.038 0.856 1.00 0.31 H new ATOM 356 N VAL A 26 -7.228 -7.665 0.054 1.00 0.18 N ATOM 357 CA VAL A 26 -5.997 -7.078 -0.470 1.00 0.16 C ATOM 358 C VAL A 26 -5.132 -8.159 -1.141 1.00 0.16 C ATOM 359 O VAL A 26 -4.396 -8.898 -0.477 1.00 0.19 O ATOM 360 CB VAL A 26 -5.169 -6.419 0.673 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.849 -5.843 0.154 1.00 0.16 C ATOM 362 CG2 VAL A 26 -5.976 -5.342 1.379 1.00 0.18 C ATOM 0 H VAL A 26 -7.311 -7.605 1.069 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.277 -6.319 -1.201 1.00 0.16 H new ATOM 0 HB VAL A 26 -4.932 -7.202 1.393 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.299 -5.392 0.980 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.252 -6.641 -0.286 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.055 -5.085 -0.602 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.375 -4.898 2.172 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.258 -4.570 0.663 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -6.875 -5.784 1.809 1.00 0.18 H new ATOM 372 N LYS A 27 -5.330 -8.314 -2.407 1.00 0.21 N ATOM 373 CA LYS A 27 -4.548 -9.196 -3.234 1.00 0.25 C ATOM 374 C LYS A 27 -3.780 -8.301 -4.178 1.00 0.44 C ATOM 375 O LYS A 27 -4.243 -7.214 -4.453 1.00 1.20 O ATOM 376 CB LYS A 27 -5.475 -10.132 -3.988 1.00 0.26 C ATOM 377 CG LYS A 27 -6.301 -11.012 -3.078 1.00 0.36 C ATOM 378 CD LYS A 27 -7.253 -11.884 -3.857 1.00 1.43 C ATOM 379 CE LYS A 27 -8.088 -12.730 -2.924 1.00 1.66 C ATOM 380 NZ LYS A 27 -7.262 -13.627 -2.104 1.00 2.03 N ATOM 0 H LYS A 27 -6.061 -7.819 -2.919 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.865 -9.818 -2.655 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -6.142 -9.543 -4.617 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.883 -10.761 -4.653 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -5.640 -11.639 -2.480 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.864 -10.389 -2.383 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -7.903 -11.262 -4.472 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -6.692 -12.527 -4.535 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -8.674 -12.081 -2.273 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -8.796 -13.320 -3.506 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -7.862 -14.366 -1.686 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -6.533 -14.069 -2.700 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -6.805 -13.082 -1.345 1.00 2.03 H new ATOM 394 N LEU A 28 -2.643 -8.724 -4.683 1.00 0.34 N ATOM 395 CA LEU A 28 -1.787 -7.803 -5.419 1.00 0.34 C ATOM 396 C LEU A 28 -2.426 -7.138 -6.657 1.00 0.32 C ATOM 397 O LEU A 28 -2.224 -5.948 -6.895 1.00 0.46 O ATOM 398 CB LEU A 28 -0.397 -8.343 -5.735 1.00 0.56 C ATOM 399 CG LEU A 28 -0.219 -9.241 -6.933 1.00 0.58 C ATOM 400 CD1 LEU A 28 1.228 -9.170 -7.320 1.00 1.20 C ATOM 401 CD2 LEU A 28 -0.603 -10.677 -6.614 1.00 1.12 C ATOM 0 H LEU A 28 -2.289 -9.677 -4.604 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.658 -7.001 -4.692 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.267 -7.488 -5.862 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.049 -8.890 -4.859 1.00 0.56 H new ATOM 0 HG LEU A 28 -0.866 -8.912 -7.746 1.00 0.58 H new ATOM 0 HD11 LEU A 28 1.405 -9.807 -8.187 1.00 1.20 H new ATOM 0 HD12 LEU A 28 1.488 -8.141 -7.567 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.844 -9.510 -6.488 1.00 1.20 H new ATOM 0 HD21 LEU A 28 -0.463 -11.297 -7.500 1.00 1.12 H new ATOM 0 HD22 LEU A 28 0.026 -11.051 -5.806 1.00 1.12 H new ATOM 0 HD23 LEU A 28 -1.648 -10.715 -6.307 1.00 1.12 H new ATOM 413 N ASP A 29 -3.242 -7.844 -7.391 1.00 0.34 N ATOM 414 CA ASP A 29 -3.833 -7.260 -8.610 1.00 0.46 C ATOM 415 C ASP A 29 -5.064 -6.432 -8.273 1.00 0.34 C ATOM 416 O ASP A 29 -5.703 -5.823 -9.136 1.00 0.56 O ATOM 417 CB ASP A 29 -4.174 -8.350 -9.609 1.00 0.79 C ATOM 418 CG ASP A 29 -4.536 -7.828 -10.981 1.00 1.41 C ATOM 419 OD1 ASP A 29 -3.659 -7.304 -11.690 1.00 1.85 O ATOM 420 OD2 ASP A 29 -5.733 -7.890 -11.355 1.00 2.12 O ATOM 0 H ASP A 29 -3.521 -8.804 -7.191 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.096 -6.597 -9.063 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -3.323 -9.025 -9.700 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -5.007 -8.937 -9.222 1.00 0.79 H new ATOM 425 N LYS A 30 -5.346 -6.343 -7.012 1.00 0.26 N ATOM 426 CA LYS A 30 -6.471 -5.650 -6.539 1.00 0.21 C ATOM 427 C LYS A 30 -6.135 -4.214 -6.386 1.00 0.22 C ATOM 428 O LYS A 30 -5.505 -3.812 -5.423 1.00 0.32 O ATOM 429 CB LYS A 30 -6.954 -6.242 -5.221 1.00 0.23 C ATOM 430 CG LYS A 30 -7.997 -7.357 -5.336 1.00 0.43 C ATOM 431 CD LYS A 30 -7.672 -8.416 -6.369 1.00 0.61 C ATOM 432 CE LYS A 30 -8.741 -9.503 -6.376 1.00 0.66 C ATOM 433 NZ LYS A 30 -10.084 -8.988 -6.751 1.00 1.38 N ATOM 0 H LYS A 30 -4.779 -6.765 -6.277 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.283 -5.748 -7.260 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -6.091 -6.631 -4.681 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.373 -5.439 -4.615 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -8.106 -7.837 -4.364 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -8.961 -6.912 -5.581 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -7.603 -7.960 -7.356 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -6.699 -8.857 -6.153 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -8.450 -10.288 -7.074 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.795 -9.959 -5.388 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -10.799 -9.723 -6.577 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.306 -8.148 -6.180 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -10.089 -8.732 -7.759 1.00 1.38 H new ATOM 447 N SER A 31 -6.418 -3.477 -7.411 1.00 0.20 N ATOM 448 CA SER A 31 -6.296 -2.043 -7.367 1.00 0.21 C ATOM 449 C SER A 31 -7.131 -1.530 -6.200 1.00 0.19 C ATOM 450 O SER A 31 -8.341 -1.592 -6.247 1.00 0.21 O ATOM 451 CB SER A 31 -6.784 -1.421 -8.691 1.00 0.26 C ATOM 452 OG SER A 31 -6.499 -0.023 -8.762 1.00 1.23 O ATOM 0 H SER A 31 -6.741 -3.845 -8.306 1.00 0.20 H new ATOM 0 HA SER A 31 -5.252 -1.761 -7.231 1.00 0.21 H new ATOM 0 HB2 SER A 31 -6.308 -1.931 -9.528 1.00 0.26 H new ATOM 0 HB3 SER A 31 -7.858 -1.578 -8.791 1.00 0.26 H new ATOM 0 HG SER A 31 -5.721 0.181 -8.202 1.00 1.23 H new ATOM 458 N PHE A 32 -6.460 -1.167 -5.120 1.00 0.21 N ATOM 459 CA PHE A 32 -7.097 -0.597 -3.920 1.00 0.20 C ATOM 460 C PHE A 32 -8.240 0.357 -4.255 1.00 0.23 C ATOM 461 O PHE A 32 -9.409 0.090 -3.922 1.00 0.28 O ATOM 462 CB PHE A 32 -6.087 0.167 -3.092 1.00 0.21 C ATOM 463 CG PHE A 32 -5.148 -0.661 -2.298 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.520 -1.182 -1.089 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.897 -0.945 -2.790 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.666 -1.983 -0.380 1.00 0.22 C ATOM 467 CE2 PHE A 32 -3.028 -1.730 -2.085 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.396 -2.144 -0.768 1.00 0.18 C ATOM 0 H PHE A 32 -5.447 -1.256 -5.040 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.497 -1.445 -3.365 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.506 0.804 -3.759 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.626 0.826 -2.411 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.498 -0.959 -0.690 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.596 -0.543 -3.746 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -5.022 -2.491 0.504 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -2.084 -2.031 -2.514 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.665 -2.577 -0.101 1.00 0.18 H new ATOM 478 N THR A 33 -7.891 1.450 -4.879 1.00 0.25 N ATOM 479 CA THR A 33 -8.789 2.481 -5.314 1.00 0.37 C ATOM 480 C THR A 33 -9.592 2.044 -6.586 1.00 0.37 C ATOM 481 O THR A 33 -9.639 2.774 -7.581 1.00 0.59 O ATOM 482 CB THR A 33 -7.898 3.687 -5.650 1.00 0.56 C ATOM 483 OG1 THR A 33 -6.736 3.626 -4.780 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.632 4.980 -5.370 1.00 0.88 C ATOM 0 H THR A 33 -6.918 1.654 -5.109 1.00 0.25 H new ATOM 0 HA THR A 33 -9.525 2.707 -4.542 1.00 0.37 H new ATOM 0 HB THR A 33 -7.619 3.658 -6.703 1.00 0.56 H new ATOM 0 HG1 THR A 33 -6.144 4.383 -4.971 1.00 1.39 H new ATOM 0 HG21 THR A 33 -7.987 5.824 -5.613 1.00 0.88 H new ATOM 0 HG22 THR A 33 -9.535 5.025 -5.979 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.904 5.023 -4.315 1.00 0.88 H new ATOM 492 N ASP A 34 -10.253 0.878 -6.507 1.00 0.27 N ATOM 493 CA ASP A 34 -11.038 0.317 -7.627 1.00 0.29 C ATOM 494 C ASP A 34 -11.684 -1.000 -7.230 1.00 0.30 C ATOM 495 O ASP A 34 -12.909 -1.129 -7.156 1.00 0.46 O ATOM 496 CB ASP A 34 -10.144 0.060 -8.867 1.00 0.34 C ATOM 497 CG ASP A 34 -10.889 -0.594 -10.022 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.524 0.127 -10.823 1.00 0.59 O ATOM 499 OD2 ASP A 34 -10.829 -1.848 -10.164 1.00 0.54 O ATOM 0 H ASP A 34 -10.261 0.296 -5.669 1.00 0.27 H new ATOM 0 HA ASP A 34 -11.805 1.051 -7.873 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.723 1.007 -9.205 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.307 -0.576 -8.577 1.00 0.34 H new ATOM 504 N ASP A 35 -10.844 -1.952 -6.934 1.00 0.22 N ATOM 505 CA ASP A 35 -11.239 -3.326 -6.679 1.00 0.25 C ATOM 506 C ASP A 35 -11.722 -3.474 -5.287 1.00 0.28 C ATOM 507 O ASP A 35 -12.838 -3.906 -5.040 1.00 0.47 O ATOM 508 CB ASP A 35 -10.035 -4.251 -6.837 1.00 0.29 C ATOM 509 CG ASP A 35 -10.460 -5.667 -7.124 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.752 -6.408 -6.161 1.00 1.28 O ATOM 511 OD2 ASP A 35 -10.528 -6.056 -8.286 1.00 1.31 O ATOM 0 H ASP A 35 -9.838 -1.799 -6.859 1.00 0.22 H new ATOM 0 HA ASP A 35 -12.026 -3.584 -7.387 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.401 -3.889 -7.646 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.435 -4.227 -5.927 1.00 0.29 H new ATOM 516 N LEU A 36 -10.876 -3.072 -4.384 1.00 0.19 N ATOM 517 CA LEU A 36 -11.102 -3.234 -2.993 1.00 0.18 C ATOM 518 C LEU A 36 -12.153 -2.264 -2.540 1.00 0.22 C ATOM 519 O LEU A 36 -13.342 -2.595 -2.548 1.00 0.41 O ATOM 520 CB LEU A 36 -9.774 -3.046 -2.242 1.00 0.16 C ATOM 521 CG LEU A 36 -8.648 -3.954 -2.712 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.409 -3.765 -1.883 1.00 0.21 C ATOM 523 CD2 LEU A 36 -9.088 -5.375 -2.672 1.00 0.21 C ATOM 0 H LEU A 36 -9.993 -2.613 -4.608 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.469 -4.237 -2.777 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.455 -2.009 -2.348 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.944 -3.220 -1.180 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.403 -3.685 -3.740 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.624 -4.429 -2.245 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.074 -2.731 -1.960 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.629 -3.998 -0.841 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.275 -6.017 -3.010 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.361 -5.643 -1.651 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.951 -5.507 -3.325 1.00 0.21 H new ATOM 535 N ASP A 37 -11.690 -1.067 -2.237 1.00 0.21 N ATOM 536 CA ASP A 37 -12.478 0.112 -1.805 1.00 0.31 C ATOM 537 C ASP A 37 -11.669 0.870 -0.792 1.00 0.32 C ATOM 538 O ASP A 37 -11.890 0.756 0.418 1.00 0.65 O ATOM 539 CB ASP A 37 -13.853 -0.207 -1.168 1.00 0.49 C ATOM 540 CG ASP A 37 -14.703 1.019 -0.913 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.332 1.515 -1.874 1.00 1.24 O ATOM 542 OD2 ASP A 37 -14.779 1.494 0.238 1.00 1.05 O ATOM 0 H ASP A 37 -10.692 -0.860 -2.283 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.686 0.679 -2.712 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.398 -0.887 -1.823 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.694 -0.731 -0.225 1.00 0.49 H new ATOM 547 N VAL A 38 -10.634 1.508 -1.231 1.00 0.30 N ATOM 548 CA VAL A 38 -9.945 2.355 -0.338 1.00 0.32 C ATOM 549 C VAL A 38 -10.486 3.756 -0.541 1.00 0.38 C ATOM 550 O VAL A 38 -11.082 4.046 -1.578 1.00 0.52 O ATOM 551 CB VAL A 38 -8.412 2.303 -0.532 1.00 0.37 C ATOM 552 CG1 VAL A 38 -7.979 3.011 -1.803 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.673 2.833 0.687 1.00 0.79 C ATOM 0 H VAL A 38 -10.260 1.457 -2.179 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.113 2.022 0.686 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.139 1.253 -0.643 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.895 2.951 -1.902 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.448 2.534 -2.663 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.282 4.057 -1.758 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.598 2.780 0.512 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -7.961 3.869 0.865 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -7.929 2.230 1.558 1.00 0.79 H new ATOM 563 N ASP A 39 -10.279 4.610 0.402 1.00 0.47 N ATOM 564 CA ASP A 39 -10.791 5.951 0.307 1.00 0.61 C ATOM 565 C ASP A 39 -9.622 6.910 0.090 1.00 0.60 C ATOM 566 O ASP A 39 -9.742 8.113 0.242 1.00 1.08 O ATOM 567 CB ASP A 39 -11.564 6.255 1.592 1.00 0.82 C ATOM 568 CG ASP A 39 -12.337 7.541 1.556 1.00 1.49 C ATOM 569 OD1 ASP A 39 -13.359 7.605 0.828 1.00 1.92 O ATOM 570 OD2 ASP A 39 -11.950 8.495 2.262 1.00 2.28 O ATOM 0 H ASP A 39 -9.757 4.411 1.255 1.00 0.47 H new ATOM 0 HA ASP A 39 -11.471 6.068 -0.537 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -12.254 5.435 1.790 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -10.862 6.289 2.425 1.00 0.82 H new ATOM 575 N SER A 40 -8.476 6.309 -0.292 1.00 0.38 N ATOM 576 CA SER A 40 -7.162 6.958 -0.575 1.00 0.37 C ATOM 577 C SER A 40 -6.545 7.768 0.597 1.00 0.32 C ATOM 578 O SER A 40 -5.334 7.830 0.731 1.00 0.37 O ATOM 579 CB SER A 40 -7.173 7.762 -1.872 1.00 0.56 C ATOM 580 OG SER A 40 -8.053 8.920 -1.774 1.00 0.75 O ATOM 0 H SER A 40 -8.432 5.298 -0.421 1.00 0.38 H new ATOM 0 HA SER A 40 -6.487 6.112 -0.705 1.00 0.37 H new ATOM 0 HB2 SER A 40 -6.161 8.092 -2.106 1.00 0.56 H new ATOM 0 HB3 SER A 40 -7.499 7.125 -2.694 1.00 0.56 H new ATOM 585 N LEU A 41 -7.369 8.310 1.457 1.00 0.31 N ATOM 586 CA LEU A 41 -6.940 9.123 2.578 1.00 0.32 C ATOM 587 C LEU A 41 -6.425 8.187 3.627 1.00 0.26 C ATOM 588 O LEU A 41 -5.515 8.499 4.385 1.00 0.36 O ATOM 589 CB LEU A 41 -8.117 9.943 3.118 1.00 0.39 C ATOM 590 CG LEU A 41 -8.842 10.835 2.097 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.010 11.551 2.745 1.00 0.86 C ATOM 592 CD2 LEU A 41 -7.888 11.842 1.478 1.00 0.77 C ATOM 0 H LEU A 41 -8.381 8.199 1.400 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.163 9.826 2.276 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -8.844 9.256 3.551 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -7.753 10.575 3.928 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.223 10.192 1.304 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -10.509 12.177 2.005 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -10.716 10.817 3.135 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -9.647 12.175 3.562 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -8.427 12.460 0.760 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -7.470 12.476 2.260 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -7.081 11.314 0.969 1.00 0.77 H new ATOM 604 N SER A 42 -6.981 6.989 3.595 1.00 0.16 N ATOM 605 CA SER A 42 -6.577 5.917 4.415 1.00 0.19 C ATOM 606 C SER A 42 -5.189 5.550 4.021 1.00 0.15 C ATOM 607 O SER A 42 -4.338 5.342 4.849 1.00 0.15 O ATOM 608 CB SER A 42 -7.525 4.739 4.167 1.00 0.30 C ATOM 609 OG SER A 42 -8.426 5.066 3.088 1.00 0.71 O ATOM 0 H SER A 42 -7.750 6.752 2.968 1.00 0.16 H new ATOM 0 HA SER A 42 -6.605 6.183 5.472 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.954 3.844 3.920 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.090 4.516 5.072 1.00 0.30 H new ATOM 0 HG SER A 42 -9.278 4.600 3.220 1.00 0.71 H new ATOM 615 N MET A 43 -4.945 5.601 2.722 1.00 0.18 N ATOM 616 CA MET A 43 -3.692 5.191 2.169 1.00 0.21 C ATOM 617 C MET A 43 -2.601 6.138 2.574 1.00 0.18 C ATOM 618 O MET A 43 -1.471 5.771 2.589 1.00 0.21 O ATOM 619 CB MET A 43 -3.730 5.131 0.668 1.00 0.28 C ATOM 620 CG MET A 43 -2.718 4.163 0.126 1.00 0.39 C ATOM 621 SD MET A 43 -3.308 2.489 0.327 1.00 0.42 S ATOM 622 CE MET A 43 -4.636 2.542 -0.857 1.00 0.34 C ATOM 0 H MET A 43 -5.620 5.930 2.031 1.00 0.18 H new ATOM 0 HA MET A 43 -3.493 4.192 2.558 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.727 4.837 0.341 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.540 6.123 0.259 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.534 4.369 -0.928 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.768 4.288 0.646 1.00 0.39 H new ATOM 0 HE1 MET A 43 -5.247 1.645 -0.758 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.252 3.423 -0.674 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.223 2.591 -1.865 1.00 0.34 H new ATOM 632 N VAL A 44 -2.959 7.349 2.919 1.00 0.19 N ATOM 633 CA VAL A 44 -1.980 8.322 3.330 1.00 0.22 C ATOM 634 C VAL A 44 -1.398 7.904 4.683 1.00 0.20 C ATOM 635 O VAL A 44 -0.185 7.950 4.900 1.00 0.35 O ATOM 636 CB VAL A 44 -2.583 9.737 3.403 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.500 10.763 3.693 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.309 10.071 2.102 1.00 0.49 C ATOM 0 H VAL A 44 -3.922 7.684 2.923 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.184 8.356 2.586 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.306 9.766 4.218 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -1.944 11.757 3.741 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.025 10.531 4.646 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -0.753 10.737 2.900 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.730 11.074 2.168 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.605 10.027 1.271 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -4.111 9.351 1.937 1.00 0.49 H new ATOM 648 N GLU A 45 -2.263 7.436 5.558 1.00 0.13 N ATOM 649 CA GLU A 45 -1.841 6.929 6.835 1.00 0.14 C ATOM 650 C GLU A 45 -1.189 5.560 6.607 1.00 0.16 C ATOM 651 O GLU A 45 -0.211 5.215 7.265 1.00 0.25 O ATOM 652 CB GLU A 45 -3.040 6.819 7.782 1.00 0.20 C ATOM 653 CG GLU A 45 -3.827 8.118 7.974 1.00 0.31 C ATOM 654 CD GLU A 45 -3.049 9.193 8.694 1.00 1.00 C ATOM 655 OE1 GLU A 45 -2.194 9.856 8.072 1.00 1.85 O ATOM 656 OE2 GLU A 45 -3.268 9.386 9.911 1.00 1.07 O ATOM 0 H GLU A 45 -3.270 7.399 5.401 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.122 7.605 7.298 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.716 6.054 7.402 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.687 6.477 8.755 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.134 8.495 6.998 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.737 7.903 8.534 1.00 0.31 H new ATOM 663 N VAL A 46 -1.720 4.802 5.616 1.00 0.15 N ATOM 664 CA VAL A 46 -1.140 3.511 5.217 1.00 0.20 C ATOM 665 C VAL A 46 0.308 3.730 4.751 1.00 0.24 C ATOM 666 O VAL A 46 1.164 2.921 5.006 1.00 0.30 O ATOM 667 CB VAL A 46 -1.980 2.768 4.088 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.340 1.454 3.682 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.402 2.480 4.539 1.00 0.22 C ATOM 0 H VAL A 46 -2.548 5.069 5.083 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.163 2.859 6.090 1.00 0.20 H new ATOM 0 HB VAL A 46 -1.996 3.447 3.236 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -1.944 0.978 2.910 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.338 1.641 3.295 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.277 0.797 4.549 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -3.942 1.972 3.739 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.381 1.844 5.424 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.905 3.417 4.778 1.00 0.22 H new ATOM 679 N VAL A 47 0.549 4.867 4.115 1.00 0.30 N ATOM 680 CA VAL A 47 1.860 5.296 3.654 1.00 0.51 C ATOM 681 C VAL A 47 2.800 5.443 4.807 1.00 0.37 C ATOM 682 O VAL A 47 3.737 4.688 4.897 1.00 0.31 O ATOM 683 CB VAL A 47 1.735 6.627 2.832 1.00 0.91 C ATOM 684 CG1 VAL A 47 3.035 7.412 2.779 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.292 6.310 1.417 1.00 0.96 C ATOM 0 H VAL A 47 -0.188 5.538 3.899 1.00 0.30 H new ATOM 0 HA VAL A 47 2.272 4.533 2.993 1.00 0.51 H new ATOM 0 HB VAL A 47 0.997 7.247 3.342 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.887 8.322 2.197 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.343 7.674 3.791 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.809 6.804 2.310 1.00 1.49 H new ATOM 0 HG21 VAL A 47 1.205 7.235 0.847 1.00 0.96 H new ATOM 0 HG22 VAL A 47 2.027 5.659 0.943 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.325 5.808 1.442 1.00 0.96 H new ATOM 695 N VAL A 48 2.525 6.355 5.718 1.00 0.39 N ATOM 696 CA VAL A 48 3.439 6.609 6.836 1.00 0.39 C ATOM 697 C VAL A 48 3.619 5.357 7.708 1.00 0.30 C ATOM 698 O VAL A 48 4.632 5.183 8.398 1.00 0.37 O ATOM 699 CB VAL A 48 3.015 7.853 7.666 1.00 0.48 C ATOM 700 CG1 VAL A 48 4.023 8.175 8.766 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.857 9.043 6.741 1.00 0.76 C ATOM 0 H VAL A 48 1.685 6.934 5.715 1.00 0.39 H new ATOM 0 HA VAL A 48 4.415 6.844 6.411 1.00 0.39 H new ATOM 0 HB VAL A 48 2.065 7.629 8.151 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.688 9.051 9.321 1.00 0.84 H new ATOM 0 HG12 VAL A 48 4.106 7.325 9.444 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.996 8.379 8.319 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.560 9.917 7.320 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.805 9.244 6.242 1.00 0.76 H new ATOM 0 HG23 VAL A 48 2.093 8.825 5.995 1.00 0.76 H new ATOM 711 N ALA A 49 2.666 4.466 7.624 1.00 0.20 N ATOM 712 CA ALA A 49 2.753 3.201 8.301 1.00 0.19 C ATOM 713 C ALA A 49 3.680 2.258 7.502 1.00 0.18 C ATOM 714 O ALA A 49 4.632 1.684 8.038 1.00 0.25 O ATOM 715 CB ALA A 49 1.361 2.615 8.455 1.00 0.22 C ATOM 0 H ALA A 49 1.810 4.597 7.085 1.00 0.20 H new ATOM 0 HA ALA A 49 3.177 3.332 9.297 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.425 1.656 8.968 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.741 3.297 9.037 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.916 2.471 7.470 1.00 0.22 H new ATOM 721 N ALA A 50 3.430 2.165 6.203 1.00 0.15 N ATOM 722 CA ALA A 50 4.191 1.320 5.285 1.00 0.18 C ATOM 723 C ALA A 50 5.642 1.773 5.156 1.00 0.18 C ATOM 724 O ALA A 50 6.549 0.945 5.098 1.00 0.20 O ATOM 725 CB ALA A 50 3.540 1.287 3.913 1.00 0.21 C ATOM 0 H ALA A 50 2.679 2.683 5.747 1.00 0.15 H new ATOM 0 HA ALA A 50 4.189 0.316 5.708 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.125 0.652 3.248 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.529 0.888 3.999 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.498 2.297 3.506 1.00 0.21 H new ATOM 731 N GLU A 51 5.852 3.081 5.142 1.00 0.20 N ATOM 732 CA GLU A 51 7.161 3.682 5.017 1.00 0.23 C ATOM 733 C GLU A 51 8.054 3.185 6.101 1.00 0.24 C ATOM 734 O GLU A 51 9.187 2.798 5.861 1.00 0.29 O ATOM 735 CB GLU A 51 7.075 5.186 5.162 1.00 0.23 C ATOM 736 CG GLU A 51 6.300 5.909 4.087 1.00 0.29 C ATOM 737 CD GLU A 51 6.225 7.387 4.364 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.867 7.779 5.476 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.637 8.181 3.515 1.00 0.73 O ATOM 0 H GLU A 51 5.098 3.764 5.219 1.00 0.20 H new ATOM 0 HA GLU A 51 7.553 3.418 4.035 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.620 5.413 6.126 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.088 5.588 5.185 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.774 5.742 3.120 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.293 5.498 4.023 1.00 0.29 H new ATOM 746 N GLU A 52 7.484 3.130 7.265 1.00 0.24 N ATOM 747 CA GLU A 52 8.192 2.792 8.463 1.00 0.30 C ATOM 748 C GLU A 52 8.414 1.293 8.568 1.00 0.28 C ATOM 749 O GLU A 52 9.510 0.837 8.889 1.00 0.41 O ATOM 750 CB GLU A 52 7.412 3.320 9.663 1.00 0.41 C ATOM 751 CG GLU A 52 8.038 3.036 11.008 1.00 1.14 C ATOM 752 CD GLU A 52 7.262 3.667 12.118 1.00 1.75 C ATOM 753 OE1 GLU A 52 6.322 3.023 12.626 1.00 2.46 O ATOM 754 OE2 GLU A 52 7.592 4.800 12.521 1.00 2.26 O ATOM 0 H GLU A 52 6.493 3.323 7.413 1.00 0.24 H new ATOM 0 HA GLU A 52 9.178 3.256 8.441 1.00 0.30 H new ATOM 0 HB2 GLU A 52 7.294 4.398 9.555 1.00 0.41 H new ATOM 0 HB3 GLU A 52 6.412 2.887 9.646 1.00 0.41 H new ATOM 0 HG2 GLU A 52 8.090 1.959 11.166 1.00 1.14 H new ATOM 0 HG3 GLU A 52 9.062 3.410 11.020 1.00 1.14 H new ATOM 761 N ARG A 53 7.402 0.528 8.225 1.00 0.21 N ATOM 762 CA ARG A 53 7.472 -0.902 8.388 1.00 0.23 C ATOM 763 C ARG A 53 8.309 -1.558 7.308 1.00 0.23 C ATOM 764 O ARG A 53 8.938 -2.590 7.534 1.00 0.32 O ATOM 765 CB ARG A 53 6.085 -1.523 8.444 1.00 0.25 C ATOM 766 CG ARG A 53 5.228 -1.313 7.221 1.00 0.23 C ATOM 767 CD ARG A 53 4.030 -2.236 7.229 1.00 0.34 C ATOM 768 NE ARG A 53 3.235 -2.147 8.461 1.00 0.86 N ATOM 769 CZ ARG A 53 2.776 -3.194 9.149 1.00 0.84 C ATOM 770 NH1 ARG A 53 3.233 -4.407 8.890 1.00 1.08 N ATOM 771 NH2 ARG A 53 1.932 -3.015 10.155 1.00 1.72 N ATOM 0 H ARG A 53 6.525 0.872 7.833 1.00 0.21 H new ATOM 0 HA ARG A 53 7.966 -1.085 9.342 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.193 -2.595 8.611 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.559 -1.117 9.308 1.00 0.25 H new ATOM 0 HG2 ARG A 53 4.892 -0.277 7.182 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.821 -1.490 6.323 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.393 -2.000 6.376 1.00 0.34 H new ATOM 0 HD3 ARG A 53 4.371 -3.263 7.098 1.00 0.34 H new ATOM 0 HE ARG A 53 3.018 -1.216 8.817 1.00 0.86 H new ATOM 0 HH11 ARG A 53 3.937 -4.543 8.164 1.00 1.08 H new ATOM 0 HH12 ARG A 53 2.882 -5.207 9.416 1.00 1.08 H new ATOM 0 HH21 ARG A 53 1.630 -2.074 10.406 1.00 1.72 H new ATOM 0 HH22 ARG A 53 1.584 -3.819 10.678 1.00 1.72 H new ATOM 785 N PHE A 54 8.317 -0.970 6.141 1.00 0.17 N ATOM 786 CA PHE A 54 9.062 -1.521 5.053 1.00 0.19 C ATOM 787 C PHE A 54 10.402 -0.844 4.917 1.00 0.20 C ATOM 788 O PHE A 54 11.248 -1.290 4.143 1.00 0.28 O ATOM 789 CB PHE A 54 8.266 -1.455 3.756 1.00 0.19 C ATOM 790 CG PHE A 54 6.976 -2.222 3.805 1.00 0.22 C ATOM 791 CD1 PHE A 54 6.966 -3.558 4.156 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.779 -1.611 3.499 1.00 0.27 C ATOM 793 CE1 PHE A 54 5.787 -4.264 4.206 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.599 -2.311 3.546 1.00 0.32 C ATOM 795 CZ PHE A 54 4.601 -3.637 3.901 1.00 0.34 C ATOM 0 H PHE A 54 7.814 -0.109 5.925 1.00 0.17 H new ATOM 0 HA PHE A 54 9.248 -2.573 5.269 1.00 0.19 H new ATOM 0 HB2 PHE A 54 8.051 -0.412 3.524 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.879 -1.843 2.943 1.00 0.19 H new ATOM 0 HD1 PHE A 54 7.895 -4.054 4.394 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.769 -0.568 3.219 1.00 0.27 H new ATOM 0 HE1 PHE A 54 5.792 -5.308 4.484 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.669 -1.818 3.304 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.673 -4.187 3.941 1.00 0.34 H new ATOM 805 N ASP A 55 10.569 0.271 5.649 1.00 0.19 N ATOM 806 CA ASP A 55 11.840 1.036 5.725 1.00 0.26 C ATOM 807 C ASP A 55 12.210 1.666 4.359 1.00 0.29 C ATOM 808 O ASP A 55 13.276 2.245 4.181 1.00 0.47 O ATOM 809 CB ASP A 55 12.971 0.116 6.292 1.00 0.36 C ATOM 810 CG ASP A 55 14.329 0.776 6.465 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.458 1.691 7.308 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.286 0.412 5.734 1.00 1.56 O ATOM 0 H ASP A 55 9.822 0.676 6.213 1.00 0.19 H new ATOM 0 HA ASP A 55 11.712 1.873 6.411 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.649 -0.271 7.259 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.085 -0.741 5.628 1.00 0.36 H new ATOM 817 N VAL A 56 11.279 1.628 3.421 1.00 0.22 N ATOM 818 CA VAL A 56 11.574 2.105 2.084 1.00 0.29 C ATOM 819 C VAL A 56 10.993 3.487 1.839 1.00 0.25 C ATOM 820 O VAL A 56 11.612 4.308 1.169 1.00 0.34 O ATOM 821 CB VAL A 56 11.128 1.098 0.983 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.641 0.846 1.023 1.00 0.93 C ATOM 823 CG2 VAL A 56 11.557 1.552 -0.403 1.00 1.16 C ATOM 0 H VAL A 56 10.330 1.279 3.557 1.00 0.22 H new ATOM 0 HA VAL A 56 12.659 2.187 2.017 1.00 0.29 H new ATOM 0 HB VAL A 56 11.633 0.156 1.199 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.371 0.138 0.239 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.368 0.434 1.994 1.00 0.93 H new ATOM 0 HG13 VAL A 56 9.109 1.784 0.864 1.00 0.93 H new ATOM 0 HG21 VAL A 56 11.227 0.823 -1.143 1.00 1.16 H new ATOM 0 HG22 VAL A 56 11.109 2.521 -0.623 1.00 1.16 H new ATOM 0 HG23 VAL A 56 12.643 1.638 -0.438 1.00 1.16 H new ATOM 833 N LYS A 57 9.829 3.742 2.433 1.00 0.20 N ATOM 834 CA LYS A 57 9.119 5.024 2.294 1.00 0.23 C ATOM 835 C LYS A 57 8.547 5.262 0.881 1.00 0.22 C ATOM 836 O LYS A 57 9.279 5.418 -0.089 1.00 0.31 O ATOM 837 CB LYS A 57 9.986 6.201 2.798 1.00 0.33 C ATOM 838 CG LYS A 57 9.456 7.597 2.485 1.00 0.72 C ATOM 839 CD LYS A 57 10.261 8.661 3.210 1.00 1.20 C ATOM 840 CE LYS A 57 9.951 8.680 4.710 1.00 1.08 C ATOM 841 NZ LYS A 57 8.620 9.251 5.002 1.00 1.48 N ATOM 0 H LYS A 57 9.346 3.068 3.027 1.00 0.20 H new ATOM 0 HA LYS A 57 8.243 4.966 2.940 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.098 6.109 3.878 1.00 0.33 H new ATOM 0 HB3 LYS A 57 10.982 6.105 2.365 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.499 7.773 1.410 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.408 7.666 2.778 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.325 8.478 3.060 1.00 1.20 H new ATOM 0 HD3 LYS A 57 10.042 9.639 2.781 1.00 1.20 H new ATOM 0 HE2 LYS A 57 10.002 7.664 5.102 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.714 9.260 5.229 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 8.208 8.768 5.825 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 8.715 10.266 5.208 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 7.999 9.122 4.178 1.00 1.48 H new ATOM 855 N ILE A 58 7.229 5.255 0.789 1.00 0.18 N ATOM 856 CA ILE A 58 6.525 5.512 -0.458 1.00 0.20 C ATOM 857 C ILE A 58 5.579 6.631 -0.170 1.00 0.22 C ATOM 858 O ILE A 58 4.577 6.394 0.461 1.00 0.34 O ATOM 859 CB ILE A 58 5.642 4.304 -0.971 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.378 2.963 -0.872 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.153 4.554 -2.400 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.373 2.363 0.529 1.00 0.52 C ATOM 0 H ILE A 58 6.613 5.070 1.580 1.00 0.18 H new ATOM 0 HA ILE A 58 7.273 5.714 -1.225 1.00 0.20 H new ATOM 0 HB ILE A 58 4.775 4.241 -0.314 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.919 2.255 -1.562 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.410 3.100 -1.195 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.548 3.710 -2.731 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.552 5.463 -2.425 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.010 4.668 -3.063 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.912 1.416 0.521 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.858 3.051 1.221 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.345 2.193 0.848 1.00 0.52 H new ATOM 874 N PRO A 59 5.907 7.863 -0.554 1.00 0.23 N ATOM 875 CA PRO A 59 5.044 9.022 -0.295 1.00 0.25 C ATOM 876 C PRO A 59 3.650 8.830 -0.890 1.00 0.19 C ATOM 877 O PRO A 59 3.509 8.205 -1.936 1.00 0.19 O ATOM 878 CB PRO A 59 5.765 10.163 -1.024 1.00 0.34 C ATOM 879 CG PRO A 59 7.184 9.724 -1.097 1.00 0.41 C ATOM 880 CD PRO A 59 7.139 8.239 -1.271 1.00 0.34 C ATOM 0 HA PRO A 59 4.895 9.197 0.770 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.348 10.324 -2.018 1.00 0.34 H new ATOM 0 HB3 PRO A 59 5.668 11.104 -0.482 1.00 0.34 H new ATOM 0 HG2 PRO A 59 7.699 10.201 -1.931 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.725 9.996 -0.191 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.097 7.956 -2.323 1.00 0.34 H new ATOM 0 HD3 PRO A 59 8.018 7.755 -0.846 1.00 0.34 H new ATOM 888 N ASP A 60 2.627 9.366 -0.236 1.00 0.21 N ATOM 889 CA ASP A 60 1.236 9.279 -0.740 1.00 0.26 C ATOM 890 C ASP A 60 1.099 9.918 -2.138 1.00 0.25 C ATOM 891 O ASP A 60 0.223 9.552 -2.928 1.00 0.35 O ATOM 892 CB ASP A 60 0.222 9.890 0.254 1.00 0.36 C ATOM 893 CG ASP A 60 0.397 11.379 0.466 1.00 0.65 C ATOM 894 OD1 ASP A 60 1.309 11.780 1.223 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.358 12.170 -0.103 1.00 0.95 O ATOM 0 H ASP A 60 2.721 9.869 0.647 1.00 0.21 H new ATOM 0 HA ASP A 60 0.999 8.219 -0.834 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.788 9.700 -0.109 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.317 9.382 1.214 1.00 0.36 H new ATOM 900 N ASP A 61 2.013 10.827 -2.447 1.00 0.22 N ATOM 901 CA ASP A 61 2.092 11.476 -3.760 1.00 0.26 C ATOM 902 C ASP A 61 2.691 10.512 -4.791 1.00 0.27 C ATOM 903 O ASP A 61 2.430 10.608 -5.977 1.00 0.33 O ATOM 904 CB ASP A 61 2.969 12.733 -3.663 1.00 0.36 C ATOM 905 CG ASP A 61 3.086 13.511 -4.962 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.246 14.396 -5.231 1.00 0.81 O ATOM 907 OD2 ASP A 61 3.998 13.212 -5.767 1.00 1.16 O ATOM 0 H ASP A 61 2.729 11.141 -1.792 1.00 0.22 H new ATOM 0 HA ASP A 61 1.087 11.756 -4.076 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.560 13.389 -2.895 1.00 0.36 H new ATOM 0 HB3 ASP A 61 3.967 12.442 -3.336 1.00 0.36 H new ATOM 912 N ASP A 62 3.480 9.585 -4.319 1.00 0.25 N ATOM 913 CA ASP A 62 4.149 8.602 -5.188 1.00 0.28 C ATOM 914 C ASP A 62 3.248 7.433 -5.356 1.00 0.26 C ATOM 915 O ASP A 62 2.904 7.057 -6.424 1.00 0.36 O ATOM 916 CB ASP A 62 5.511 8.130 -4.632 1.00 0.33 C ATOM 917 CG ASP A 62 6.223 7.169 -5.580 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.908 7.624 -6.494 1.00 1.58 O ATOM 919 OD2 ASP A 62 6.107 5.931 -5.410 1.00 1.58 O ATOM 0 H ASP A 62 3.689 9.474 -3.327 1.00 0.25 H new ATOM 0 HA ASP A 62 4.353 9.087 -6.143 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.147 8.997 -4.452 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.358 7.641 -3.670 1.00 0.33 H new ATOM 924 N VAL A 63 2.774 6.967 -4.241 1.00 0.21 N ATOM 925 CA VAL A 63 1.951 5.781 -4.100 1.00 0.25 C ATOM 926 C VAL A 63 0.734 5.792 -5.027 1.00 0.24 C ATOM 927 O VAL A 63 0.208 4.763 -5.367 1.00 0.26 O ATOM 928 CB VAL A 63 1.549 5.536 -2.619 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.297 6.289 -2.191 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.466 4.071 -2.319 1.00 0.73 C ATOM 0 H VAL A 63 2.956 7.423 -3.347 1.00 0.21 H new ATOM 0 HA VAL A 63 2.566 4.938 -4.416 1.00 0.25 H new ATOM 0 HB VAL A 63 2.349 5.957 -2.010 1.00 0.40 H new ATOM 0 HG11 VAL A 63 0.079 6.068 -1.146 1.00 0.51 H new ATOM 0 HG12 VAL A 63 0.458 7.360 -2.310 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.544 5.978 -2.810 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.183 3.929 -1.276 1.00 0.73 H new ATOM 0 HG22 VAL A 63 0.719 3.609 -2.964 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.436 3.607 -2.498 1.00 0.73 H new ATOM 940 N LYS A 64 0.329 6.978 -5.471 1.00 0.29 N ATOM 941 CA LYS A 64 -0.768 7.124 -6.401 1.00 0.37 C ATOM 942 C LYS A 64 -0.444 6.408 -7.715 1.00 0.34 C ATOM 943 O LYS A 64 -1.331 5.915 -8.416 1.00 0.42 O ATOM 944 CB LYS A 64 -1.055 8.594 -6.697 1.00 0.51 C ATOM 945 CG LYS A 64 0.043 9.306 -7.467 1.00 0.58 C ATOM 946 CD LYS A 64 -0.302 10.744 -7.805 1.00 0.72 C ATOM 947 CE LYS A 64 -0.475 11.598 -6.563 1.00 0.61 C ATOM 948 NZ LYS A 64 -0.603 13.031 -6.882 1.00 0.87 N ATOM 0 H LYS A 64 0.757 7.861 -5.192 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.650 6.680 -5.940 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.983 8.663 -7.264 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -1.218 9.116 -5.754 1.00 0.51 H new ATOM 0 HG2 LYS A 64 0.961 9.288 -6.879 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.244 8.761 -8.389 1.00 0.58 H new ATOM 0 HD2 LYS A 64 0.485 11.168 -8.429 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -1.221 10.768 -8.391 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -1.360 11.269 -6.019 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.379 11.450 -5.902 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 -0.719 13.573 -6.002 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 0.252 13.354 -7.378 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -1.433 13.178 -7.491 1.00 0.87 H new ATOM 962 N ASN A 65 0.843 6.339 -8.025 1.00 0.30 N ATOM 963 CA ASN A 65 1.315 5.696 -9.234 1.00 0.36 C ATOM 964 C ASN A 65 1.472 4.211 -8.984 1.00 0.34 C ATOM 965 O ASN A 65 1.983 3.476 -9.816 1.00 0.56 O ATOM 966 CB ASN A 65 2.636 6.331 -9.790 1.00 0.49 C ATOM 967 CG ASN A 65 3.955 5.982 -9.076 1.00 0.64 C ATOM 968 OD1 ASN A 65 4.565 6.963 -8.458 1.00 1.09 O flip ATOM 969 ND2 ASN A 65 4.479 4.880 -9.204 1.00 0.67 N flip ATOM 0 H ASN A 65 1.585 6.728 -7.443 1.00 0.30 H new ATOM 0 HA ASN A 65 0.567 5.855 -10.011 1.00 0.36 H new ATOM 0 HB2 ASN A 65 2.734 6.039 -10.836 1.00 0.49 H new ATOM 0 HB3 ASN A 65 2.521 7.415 -9.771 1.00 0.49 H new ATOM 0 HD21 ASN A 65 3.983 4.133 -9.690 1.00 0.67 H new ATOM 0 HD22 ASN A 65 5.411 4.711 -8.825 1.00 0.67 H new ATOM 976 N LEU A 66 0.988 3.783 -7.840 1.00 0.22 N ATOM 977 CA LEU A 66 1.012 2.399 -7.434 1.00 0.23 C ATOM 978 C LEU A 66 -0.384 1.964 -7.120 1.00 0.37 C ATOM 979 O LEU A 66 -0.602 1.243 -6.184 1.00 0.89 O ATOM 980 CB LEU A 66 1.858 2.215 -6.201 1.00 0.25 C ATOM 981 CG LEU A 66 3.305 2.670 -6.310 1.00 0.30 C ATOM 982 CD1 LEU A 66 4.025 2.503 -5.000 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.026 1.942 -7.414 1.00 0.31 C ATOM 0 H LEU A 66 0.558 4.402 -7.152 1.00 0.22 H new ATOM 0 HA LEU A 66 1.434 1.806 -8.245 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.389 2.756 -5.379 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.850 1.158 -5.933 1.00 0.25 H new ATOM 0 HG LEU A 66 3.298 3.731 -6.559 1.00 0.30 H new ATOM 0 HD11 LEU A 66 5.057 2.836 -5.107 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.529 3.099 -4.234 1.00 0.41 H new ATOM 0 HD13 LEU A 66 4.011 1.453 -4.708 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.058 2.290 -7.466 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.014 0.871 -7.212 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.529 2.138 -8.364 1.00 0.31 H new ATOM 995 N LYS A 67 -1.301 2.436 -7.930 1.00 0.26 N ATOM 996 CA LYS A 67 -2.755 2.129 -7.895 1.00 0.30 C ATOM 997 C LYS A 67 -3.154 0.659 -7.498 1.00 0.36 C ATOM 998 O LYS A 67 -4.310 0.413 -7.105 1.00 0.72 O ATOM 999 CB LYS A 67 -3.357 2.447 -9.259 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.670 1.710 -10.409 1.00 1.06 C ATOM 1001 CD LYS A 67 -3.398 1.903 -11.738 1.00 1.55 C ATOM 1002 CE LYS A 67 -3.369 3.358 -12.207 1.00 1.97 C ATOM 1003 NZ LYS A 67 -2.022 3.798 -12.622 1.00 2.81 N ATOM 0 H LYS A 67 -1.064 3.083 -8.682 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.152 2.753 -7.094 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.416 2.187 -9.251 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.294 3.521 -9.435 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.644 2.066 -10.504 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.618 0.646 -10.177 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -2.939 1.269 -12.497 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -4.433 1.577 -11.634 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -4.059 3.480 -13.042 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -3.725 4.002 -11.402 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -2.073 4.768 -12.993 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -1.381 3.774 -11.803 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -1.662 3.162 -13.362 1.00 2.81 H new ATOM 1017 N THR A 68 -2.267 -0.312 -7.656 1.00 0.21 N ATOM 1018 CA THR A 68 -2.587 -1.645 -7.238 1.00 0.19 C ATOM 1019 C THR A 68 -1.728 -2.077 -6.078 1.00 0.18 C ATOM 1020 O THR A 68 -0.687 -1.482 -5.808 1.00 0.25 O ATOM 1021 CB THR A 68 -2.526 -2.703 -8.367 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.233 -2.715 -8.964 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.558 -2.430 -9.424 1.00 0.22 C ATOM 0 H THR A 68 -1.340 -0.194 -8.064 1.00 0.21 H new ATOM 0 HA THR A 68 -3.630 -1.595 -6.924 1.00 0.19 H new ATOM 0 HB THR A 68 -2.732 -3.676 -7.920 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.207 -3.389 -9.675 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.491 -3.189 -10.203 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.552 -2.456 -8.977 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.381 -1.447 -9.860 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.127 -3.143 -5.426 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.359 -3.661 -4.319 1.00 0.14 C ATOM 1033 C VAL A 69 -0.002 -4.131 -4.827 1.00 0.16 C ATOM 1034 O VAL A 69 1.037 -3.833 -4.243 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.058 -4.848 -3.667 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.293 -5.263 -2.470 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.485 -4.538 -3.291 1.00 0.15 C ATOM 0 H VAL A 69 -2.975 -3.667 -5.641 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.250 -2.864 -3.583 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.092 -5.660 -4.394 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.788 -6.112 -1.998 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.283 -5.549 -2.765 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.244 -4.434 -1.764 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -3.939 -5.416 -2.830 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.503 -3.707 -2.585 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.046 -4.267 -4.185 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.037 -4.858 -5.913 1.00 0.17 N ATOM 1048 CA GLY A 70 1.141 -5.387 -6.529 1.00 0.20 C ATOM 1049 C GLY A 70 2.010 -4.320 -7.096 1.00 0.16 C ATOM 1050 O GLY A 70 3.200 -4.497 -7.181 1.00 0.17 O ATOM 0 H GLY A 70 -0.901 -5.100 -6.398 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.706 -5.960 -5.794 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.855 -6.079 -7.321 1.00 0.20 H new ATOM 1054 N ASP A 71 1.415 -3.202 -7.467 1.00 0.15 N ATOM 1055 CA ASP A 71 2.167 -2.073 -7.996 1.00 0.16 C ATOM 1056 C ASP A 71 3.005 -1.516 -6.873 1.00 0.14 C ATOM 1057 O ASP A 71 4.211 -1.276 -7.022 1.00 0.15 O ATOM 1058 CB ASP A 71 1.224 -0.986 -8.456 1.00 0.21 C ATOM 1059 CG ASP A 71 1.735 -0.193 -9.638 1.00 0.31 C ATOM 1060 OD1 ASP A 71 2.959 -0.148 -9.881 1.00 0.46 O ATOM 1061 OD2 ASP A 71 0.896 0.371 -10.383 1.00 0.62 O ATOM 0 H ASP A 71 0.408 -3.048 -7.412 1.00 0.15 H new ATOM 0 HA ASP A 71 2.779 -2.401 -8.836 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.267 -1.436 -8.719 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.038 -0.304 -7.626 1.00 0.21 H new ATOM 1066 N ALA A 72 2.363 -1.365 -5.719 1.00 0.15 N ATOM 1067 CA ALA A 72 3.027 -0.884 -4.514 1.00 0.16 C ATOM 1068 C ALA A 72 4.092 -1.857 -4.144 1.00 0.15 C ATOM 1069 O ALA A 72 5.255 -1.505 -4.057 1.00 0.17 O ATOM 1070 CB ALA A 72 2.035 -0.766 -3.387 1.00 0.21 C ATOM 0 H ALA A 72 1.372 -1.572 -5.594 1.00 0.15 H new ATOM 0 HA ALA A 72 3.460 0.099 -4.699 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.542 -0.406 -2.492 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.249 -0.064 -3.666 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.595 -1.743 -3.186 1.00 0.21 H new ATOM 1076 N THR A 73 3.688 -3.104 -4.020 1.00 0.14 N ATOM 1077 CA THR A 73 4.557 -4.207 -3.680 1.00 0.16 C ATOM 1078 C THR A 73 5.763 -4.283 -4.640 1.00 0.18 C ATOM 1079 O THR A 73 6.862 -4.580 -4.225 1.00 0.28 O ATOM 1080 CB THR A 73 3.743 -5.528 -3.717 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.630 -5.419 -2.820 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.577 -6.720 -3.305 1.00 0.19 C ATOM 0 H THR A 73 2.717 -3.384 -4.157 1.00 0.14 H new ATOM 0 HA THR A 73 4.950 -4.051 -2.675 1.00 0.16 H new ATOM 0 HB THR A 73 3.409 -5.682 -4.743 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.848 -5.086 -3.308 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.967 -7.622 -3.346 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.424 -6.824 -3.984 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.942 -6.575 -2.288 1.00 0.19 H new ATOM 1090 N LYS A 74 5.548 -3.910 -5.887 1.00 0.15 N ATOM 1091 CA LYS A 74 6.568 -3.964 -6.908 1.00 0.18 C ATOM 1092 C LYS A 74 7.650 -2.964 -6.544 1.00 0.18 C ATOM 1093 O LYS A 74 8.813 -3.317 -6.407 1.00 0.26 O ATOM 1094 CB LYS A 74 5.965 -3.562 -8.256 1.00 0.23 C ATOM 1095 CG LYS A 74 6.585 -4.220 -9.470 1.00 0.39 C ATOM 1096 CD LYS A 74 6.136 -5.672 -9.591 1.00 1.21 C ATOM 1097 CE LYS A 74 4.616 -5.754 -9.752 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.134 -7.135 -9.904 1.00 2.01 N ATOM 0 H LYS A 74 4.650 -3.558 -6.220 1.00 0.15 H new ATOM 0 HA LYS A 74 6.975 -4.973 -6.977 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.900 -3.795 -8.242 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.053 -2.481 -8.366 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.303 -3.672 -10.369 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.672 -4.176 -9.397 1.00 0.39 H new ATOM 0 HD2 LYS A 74 6.624 -6.139 -10.447 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.444 -6.229 -8.706 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.138 -5.300 -8.884 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.315 -5.171 -10.622 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.099 -7.132 -10.009 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 4.567 -7.563 -10.748 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.395 -7.688 -9.063 1.00 2.01 H new ATOM 1112 N TYR A 75 7.219 -1.735 -6.310 1.00 0.15 N ATOM 1113 CA TYR A 75 8.076 -0.632 -5.981 1.00 0.16 C ATOM 1114 C TYR A 75 8.761 -0.858 -4.636 1.00 0.16 C ATOM 1115 O TYR A 75 9.978 -0.739 -4.517 1.00 0.18 O ATOM 1116 CB TYR A 75 7.219 0.640 -5.946 1.00 0.22 C ATOM 1117 CG TYR A 75 7.958 1.883 -5.551 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.910 2.443 -6.386 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.694 2.500 -4.352 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.577 3.593 -6.028 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.356 3.646 -3.982 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.349 4.161 -4.822 1.00 0.44 C ATOM 1123 OH TYR A 75 9.956 5.351 -4.447 1.00 0.50 O ATOM 0 H TYR A 75 6.232 -1.481 -6.348 1.00 0.15 H new ATOM 0 HA TYR A 75 8.861 -0.535 -6.731 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.780 0.793 -6.932 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.395 0.487 -5.250 1.00 0.22 H new ATOM 0 HD1 TYR A 75 9.133 1.971 -7.332 1.00 0.49 H new ATOM 0 HD2 TYR A 75 6.954 2.077 -3.689 1.00 0.32 H new ATOM 0 HE1 TYR A 75 10.283 4.042 -6.711 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.113 4.143 -3.054 1.00 0.37 H new ATOM 0 HH TYR A 75 9.664 5.597 -3.544 1.00 0.50 H new ATOM 1133 N ILE A 76 7.970 -1.210 -3.655 1.00 0.16 N ATOM 1134 CA ILE A 76 8.415 -1.421 -2.291 1.00 0.18 C ATOM 1135 C ILE A 76 9.471 -2.546 -2.213 1.00 0.21 C ATOM 1136 O ILE A 76 10.523 -2.352 -1.641 1.00 0.32 O ATOM 1137 CB ILE A 76 7.183 -1.736 -1.378 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.206 -0.553 -1.414 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.602 -2.023 0.062 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.919 -0.759 -0.643 1.00 0.21 C ATOM 0 H ILE A 76 6.970 -1.363 -3.781 1.00 0.16 H new ATOM 0 HA ILE A 76 8.893 -0.509 -1.934 1.00 0.18 H new ATOM 0 HB ILE A 76 6.697 -2.633 -1.763 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.712 0.328 -1.018 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.958 -0.338 -2.453 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.718 -2.237 0.662 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.271 -2.884 0.082 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.117 -1.154 0.471 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.297 0.132 -0.729 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.384 -1.617 -1.051 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.149 -0.940 0.407 1.00 0.21 H new ATOM 1152 N LEU A 77 9.178 -3.694 -2.814 1.00 0.19 N ATOM 1153 CA LEU A 77 10.050 -4.881 -2.780 1.00 0.23 C ATOM 1154 C LEU A 77 11.343 -4.598 -3.542 1.00 0.29 C ATOM 1155 O LEU A 77 12.432 -4.953 -3.110 1.00 0.34 O ATOM 1156 CB LEU A 77 9.288 -6.061 -3.428 1.00 0.23 C ATOM 1157 CG LEU A 77 9.887 -7.491 -3.376 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.810 -8.491 -3.742 1.00 0.92 C ATOM 1159 CD2 LEU A 77 11.028 -7.666 -4.362 1.00 0.87 C ATOM 0 H LEU A 77 8.320 -3.837 -3.347 1.00 0.19 H new ATOM 0 HA LEU A 77 10.310 -5.130 -1.751 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.303 -6.105 -2.964 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.135 -5.811 -4.478 1.00 0.23 H new ATOM 0 HG LEU A 77 10.265 -7.651 -2.366 1.00 0.34 H new ATOM 0 HD11 LEU A 77 9.223 -9.499 -3.708 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.985 -8.413 -3.034 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.446 -8.282 -4.748 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.417 -8.682 -4.291 1.00 0.87 H new ATOM 0 HD22 LEU A 77 10.665 -7.486 -5.374 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.822 -6.956 -4.130 1.00 0.87 H new ATOM 1171 N ASP A 78 11.200 -3.944 -4.663 1.00 0.33 N ATOM 1172 CA ASP A 78 12.320 -3.637 -5.554 1.00 0.41 C ATOM 1173 C ASP A 78 13.274 -2.639 -4.916 1.00 0.45 C ATOM 1174 O ASP A 78 14.491 -2.720 -5.065 1.00 0.53 O ATOM 1175 CB ASP A 78 11.760 -3.052 -6.841 1.00 0.43 C ATOM 1176 CG ASP A 78 12.797 -2.685 -7.859 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.309 -1.558 -7.831 1.00 0.54 O ATOM 1178 OD2 ASP A 78 13.081 -3.513 -8.744 1.00 0.68 O ATOM 0 H ASP A 78 10.301 -3.600 -4.999 1.00 0.33 H new ATOM 0 HA ASP A 78 12.877 -4.552 -5.754 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.073 -3.773 -7.284 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.177 -2.164 -6.598 1.00 0.43 H new ATOM 1183 N HIS A 79 12.708 -1.729 -4.181 1.00 0.41 N ATOM 1184 CA HIS A 79 13.442 -0.636 -3.577 1.00 0.47 C ATOM 1185 C HIS A 79 13.832 -0.891 -2.135 1.00 0.52 C ATOM 1186 O HIS A 79 14.322 0.014 -1.466 1.00 0.74 O ATOM 1187 CB HIS A 79 12.692 0.685 -3.737 1.00 0.47 C ATOM 1188 CG HIS A 79 12.782 1.263 -5.116 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.685 2.236 -5.462 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.071 1.006 -6.236 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.525 2.553 -6.729 1.00 0.79 C ATOM 1192 NE2 HIS A 79 12.554 1.822 -7.217 1.00 0.67 N ATOM 0 H HIS A 79 11.709 -1.717 -3.976 1.00 0.41 H new ATOM 0 HA HIS A 79 14.383 -0.562 -4.123 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.643 0.530 -3.485 1.00 0.47 H new ATOM 0 HB3 HIS A 79 13.088 1.407 -3.023 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.270 0.289 -6.336 1.00 0.53 H new ATOM 0 HE1 HIS A 79 14.097 3.290 -7.273 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.213 1.857 -8.178 1.00 0.67 H new ATOM 1201 N GLN A 80 13.572 -2.103 -1.658 1.00 0.47 N ATOM 1202 CA GLN A 80 13.887 -2.518 -0.283 1.00 0.52 C ATOM 1203 C GLN A 80 15.310 -2.156 0.131 1.00 0.62 C ATOM 1204 O GLN A 80 16.285 -2.601 -0.496 1.00 0.89 O ATOM 1205 CB GLN A 80 13.664 -4.025 -0.114 1.00 0.64 C ATOM 1206 CG GLN A 80 12.218 -4.425 -0.074 1.00 0.53 C ATOM 1207 CD GLN A 80 11.509 -3.980 1.173 1.00 0.58 C ATOM 1208 OE1 GLN A 80 12.085 -3.923 2.244 1.00 1.07 O ATOM 1209 NE2 GLN A 80 10.280 -3.616 1.037 1.00 0.53 N ATOM 0 H GLN A 80 13.133 -2.837 -2.214 1.00 0.47 H new ATOM 0 HA GLN A 80 13.209 -1.970 0.371 1.00 0.52 H new ATOM 0 HB2 GLN A 80 14.153 -4.549 -0.935 1.00 0.64 H new ATOM 0 HB3 GLN A 80 14.147 -4.353 0.806 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.709 -4.005 -0.942 1.00 0.53 H new ATOM 0 HG3 GLN A 80 12.147 -5.510 -0.156 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.828 -3.677 0.125 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.759 -3.267 1.842 1.00 0.53 H new ATOM 1218 N ALA A 81 15.389 -1.320 1.162 1.00 0.73 N ATOM 1219 CA ALA A 81 16.629 -0.877 1.792 1.00 0.89 C ATOM 1220 C ALA A 81 17.588 -0.205 0.807 1.00 1.93 C ATOM 1221 O ALA A 81 18.595 -0.830 0.396 1.00 2.48 O ATOM 1222 CB ALA A 81 17.297 -2.033 2.519 1.00 1.57 C ATOM 1223 OXT ALA A 81 17.355 0.967 0.443 1.00 2.75 O ATOM 0 H ALA A 81 14.560 -0.917 1.598 1.00 0.73 H new ATOM 0 HA ALA A 81 16.364 -0.113 2.523 1.00 0.89 H new ATOM 0 HB1 ALA A 81 18.220 -1.686 2.983 1.00 1.57 H new ATOM 0 HB2 ALA A 81 16.626 -2.416 3.288 1.00 1.57 H new ATOM 0 HB3 ALA A 81 17.525 -2.827 1.808 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -7.775 10.165 -2.714 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.027 10.939 -2.788 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.160 9.702 -3.972 1.00 1.10 O HETATM 1233 O27 SXH A 101 -6.705 11.080 -1.986 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.386 10.513 -1.674 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.340 11.612 -1.468 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.763 12.444 -0.285 1.00 1.22 C HETATM 1237 C31 SXH A 101 -3.016 10.960 -1.194 1.00 1.14 C HETATM 1238 C32 SXH A 101 -4.164 12.528 -2.756 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.296 13.619 -2.476 1.00 1.96 O HETATM 1240 C34 SXH A 101 -3.519 11.769 -3.888 1.00 1.30 C HETATM 1241 O35 SXH A 101 -2.369 12.055 -4.222 1.00 2.26 O HETATM 1242 N36 SXH A 101 -4.210 10.841 -4.460 1.00 0.83 N HETATM 1243 C37 SXH A 101 -3.722 10.020 -5.547 1.00 1.02 C HETATM 1244 C38 SXH A 101 -4.545 8.778 -5.745 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.542 7.821 -4.576 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.511 7.076 -4.380 1.00 1.41 O HETATM 1247 N41 SXH A 101 -3.435 7.843 -3.798 1.00 0.55 N HETATM 1248 C42 SXH A 101 -3.240 7.003 -2.628 1.00 0.93 C HETATM 1249 C43 SXH A 101 -3.330 5.533 -2.969 1.00 0.65 C HETATM 1250 S1 SXH A 101 -2.627 5.260 -4.502 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.719 3.549 -4.460 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.593 2.883 -5.038 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.577 2.906 -3.693 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.858 1.518 -3.217 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.705 0.933 -2.410 1.00 0.62 C HETATM 1256 C5 SXH A 101 -0.492 1.661 -1.101 1.00 0.60 C HETATM 1257 C6 SXH A 101 0.683 1.082 -0.367 1.00 0.67 C HETATM 0 HO33 SXH A 101 -2.512 13.572 -3.062 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -2.689 8.491 -4.049 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -5.159 10.676 -4.125 1.00 0.83 H new HETATM 0 H43A SXH A 101 -2.817 4.941 -2.211 1.00 0.65 H new HETATM 0 H42A SXH A 101 -2.266 7.215 -2.187 1.00 0.93 H new HETATM 0 H38A SXH A 101 -5.574 9.071 -5.954 1.00 1.13 H new HETATM 0 H37A SXH A 101 -3.724 10.603 -6.468 1.00 1.02 H new HETATM 0 H31B SXH A 101 -3.092 10.345 -0.297 1.00 1.14 H new HETATM 0 H31A SXH A 101 -2.737 10.334 -2.041 1.00 1.14 H new HETATM 0 H30B SXH A 101 -5.739 12.887 -0.482 1.00 1.22 H new HETATM 0 H30A SXH A 101 -4.823 11.812 0.601 1.00 1.22 H new HETATM 0 H28A SXH A 101 -5.455 9.901 -0.775 1.00 0.52 H new HETATM 0 H6B SXH A 101 0.500 0.027 -0.161 1.00 0.67 H new HETATM 0 H6A SXH A 101 1.579 1.182 -0.979 1.00 0.67 H new HETATM 0 H6 SXH A 101 0.824 1.616 0.573 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.325 2.721 -1.290 1.00 0.60 H new HETATM 0 H5 SXH A 101 -1.388 1.585 -0.485 1.00 0.60 H new HETATM 0 H4A SXH A 101 -0.903 -0.120 -2.209 1.00 0.62 H new HETATM 0 H43 SXH A 101 -4.372 5.213 -2.973 1.00 0.65 H new HETATM 0 H42 SXH A 101 -3.990 7.248 -1.876 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.209 0.979 -3.001 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.760 1.523 -2.605 1.00 0.46 H new HETATM 0 H38 SXH A 101 -4.178 8.253 -6.627 1.00 1.13 H new HETATM 0 H37 SXH A 101 -2.688 9.739 -5.350 1.00 1.02 H new HETATM 0 H32 SXH A 101 -5.163 12.864 -3.032 1.00 1.23 H new HETATM 0 H31 SXH A 101 -2.257 11.727 -1.044 1.00 1.14 H new HETATM 0 H30 SXH A 101 -4.033 13.236 -0.117 1.00 1.22 H new HETATM 0 H3 SXH A 101 -2.059 0.877 -4.075 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.693 2.887 -4.330 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.070 9.855 -2.484 1.00 0.52 H new HETATM 0 H2 SXH A 101 -1.336 3.530 -2.833 1.00 0.61 H new