USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=12 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+ 142:sc= 0.00286 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 140:sc= 1.18 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.695 F(o=-3.6!,f=-0.69) USER MOD Single : A 16 ASN : amide:sc= -3.63 X(o=-3.6,f=-3.7!) USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 1.24 (180deg=1.08) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.923 USER MOD Single : A 33 THR OG1 : rot -50:sc= 0.142 USER MOD Single : A 42 SER OG : rot -132:sc= 0.677 USER MOD Single : A 43 MET CE :methyl 176:sc= -3.01! (180deg=-3.09!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 0.0789 K(o=0.079,f=-1) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 73 THR OG1 : rot 80: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= -3.74 K(o=-3.7,f=-5.9!) USER MOD Single : A 101 SXH O33 : rot 34:sc= -0.468 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.477 -6.978 5.390 1.00 1.43 N ATOM 2 CA ALA A 1 12.993 -6.941 4.025 1.00 0.89 C ATOM 3 C ALA A 1 11.759 -7.802 3.910 1.00 0.84 C ATOM 4 O ALA A 1 11.762 -8.968 4.312 1.00 1.31 O ATOM 5 CB ALA A 1 14.066 -7.415 3.054 1.00 1.02 C ATOM 0 H1 ALA A 1 14.517 -6.989 5.389 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.140 -6.137 5.901 1.00 1.43 H new ATOM 0 H3 ALA A 1 13.122 -7.834 5.861 1.00 1.43 H new ATOM 0 HA ALA A 1 12.742 -5.912 3.766 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.678 -7.378 2.036 1.00 1.02 H new ATOM 0 HB2 ALA A 1 14.940 -6.768 3.133 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.350 -8.439 3.297 1.00 1.02 H new ATOM 13 N ALA A 2 10.705 -7.230 3.401 1.00 0.70 N ATOM 14 CA ALA A 2 9.467 -7.944 3.212 1.00 0.62 C ATOM 15 C ALA A 2 9.486 -8.678 1.880 1.00 0.65 C ATOM 16 O ALA A 2 10.404 -8.501 1.096 1.00 0.87 O ATOM 17 CB ALA A 2 8.298 -6.980 3.279 1.00 0.59 C ATOM 0 H ALA A 2 10.676 -6.255 3.104 1.00 0.70 H new ATOM 0 HA ALA A 2 9.353 -8.680 4.008 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.366 -7.527 3.135 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.285 -6.491 4.253 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.401 -6.228 2.497 1.00 0.59 H new ATOM 23 N THR A 3 8.483 -9.485 1.627 1.00 0.51 N ATOM 24 CA THR A 3 8.372 -10.193 0.386 1.00 0.54 C ATOM 25 C THR A 3 7.089 -9.729 -0.234 1.00 0.42 C ATOM 26 O THR A 3 6.475 -8.813 0.319 1.00 0.37 O ATOM 27 CB THR A 3 8.341 -11.736 0.579 1.00 0.64 C ATOM 28 OG1 THR A 3 7.238 -12.122 1.440 1.00 0.63 O ATOM 29 CG2 THR A 3 9.649 -12.246 1.168 1.00 0.82 C ATOM 0 H THR A 3 7.722 -9.666 2.282 1.00 0.51 H new ATOM 0 HA THR A 3 9.240 -9.988 -0.241 1.00 0.54 H new ATOM 0 HB THR A 3 8.204 -12.185 -0.405 1.00 0.64 H new ATOM 0 HG1 THR A 3 6.825 -12.941 1.095 1.00 0.63 H new ATOM 0 HG21 THR A 3 9.595 -13.328 1.291 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.472 -11.997 0.497 1.00 0.82 H new ATOM 0 HG23 THR A 3 9.818 -11.779 2.138 1.00 0.82 H new ATOM 37 N GLN A 4 6.631 -10.355 -1.298 1.00 0.44 N ATOM 38 CA GLN A 4 5.364 -9.972 -1.896 1.00 0.42 C ATOM 39 C GLN A 4 4.263 -10.161 -0.864 1.00 0.38 C ATOM 40 O GLN A 4 3.505 -9.244 -0.578 1.00 0.38 O ATOM 41 CB GLN A 4 5.119 -10.783 -3.204 1.00 0.52 C ATOM 42 CG GLN A 4 3.792 -10.537 -3.953 1.00 0.66 C ATOM 43 CD GLN A 4 2.606 -11.357 -3.434 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.858 -10.816 -2.520 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 2.366 -12.468 -3.888 1.00 0.63 N flip ATOM 0 H GLN A 4 7.110 -11.125 -1.765 1.00 0.44 H new ATOM 0 HA GLN A 4 5.374 -8.921 -2.186 1.00 0.42 H new ATOM 0 HB2 GLN A 4 5.938 -10.570 -3.891 1.00 0.52 H new ATOM 0 HB3 GLN A 4 5.176 -11.844 -2.959 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.542 -9.478 -3.885 1.00 0.66 H new ATOM 0 HG3 GLN A 4 3.939 -10.763 -5.009 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.971 -12.867 -4.605 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.561 -12.994 -3.549 1.00 0.63 H new ATOM 54 N GLU A 5 4.251 -11.330 -0.275 1.00 0.40 N ATOM 55 CA GLU A 5 3.278 -11.736 0.739 1.00 0.46 C ATOM 56 C GLU A 5 3.280 -10.752 1.922 1.00 0.37 C ATOM 57 O GLU A 5 2.225 -10.294 2.365 1.00 0.37 O ATOM 58 CB GLU A 5 3.597 -13.157 1.284 1.00 0.63 C ATOM 59 CG GLU A 5 3.873 -14.251 0.234 1.00 1.35 C ATOM 60 CD GLU A 5 5.201 -14.059 -0.470 1.00 1.79 C ATOM 61 OE1 GLU A 5 6.250 -14.330 0.124 1.00 2.43 O ATOM 62 OE2 GLU A 5 5.204 -13.708 -1.661 1.00 2.08 O ATOM 0 H GLU A 5 4.935 -12.057 -0.486 1.00 0.40 H new ATOM 0 HA GLU A 5 2.299 -11.740 0.260 1.00 0.46 H new ATOM 0 HB2 GLU A 5 4.466 -13.084 1.937 1.00 0.63 H new ATOM 0 HB3 GLU A 5 2.760 -13.481 1.902 1.00 0.63 H new ATOM 0 HG2 GLU A 5 3.861 -15.227 0.719 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.071 -14.252 -0.504 1.00 1.35 H new ATOM 69 N GLU A 6 4.474 -10.414 2.392 1.00 0.36 N ATOM 70 CA GLU A 6 4.637 -9.531 3.551 1.00 0.37 C ATOM 71 C GLU A 6 4.223 -8.112 3.259 1.00 0.29 C ATOM 72 O GLU A 6 3.544 -7.505 4.067 1.00 0.31 O ATOM 73 CB GLU A 6 6.056 -9.562 4.088 1.00 0.46 C ATOM 74 CG GLU A 6 6.446 -10.873 4.712 1.00 0.67 C ATOM 75 CD GLU A 6 5.686 -11.145 5.985 1.00 1.38 C ATOM 76 OE1 GLU A 6 4.513 -11.601 5.905 1.00 2.07 O ATOM 77 OE2 GLU A 6 6.222 -10.897 7.075 1.00 1.91 O ATOM 0 H GLU A 6 5.353 -10.738 1.988 1.00 0.36 H new ATOM 0 HA GLU A 6 3.968 -9.920 4.319 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.746 -9.339 3.274 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.170 -8.771 4.829 1.00 0.46 H new ATOM 0 HG2 GLU A 6 6.264 -11.680 4.002 1.00 0.67 H new ATOM 0 HG3 GLU A 6 7.515 -10.869 4.923 1.00 0.67 H new ATOM 84 N ILE A 7 4.651 -7.564 2.113 1.00 0.24 N ATOM 85 CA ILE A 7 4.228 -6.228 1.721 1.00 0.19 C ATOM 86 C ILE A 7 2.725 -6.182 1.659 1.00 0.17 C ATOM 87 O ILE A 7 2.101 -5.334 2.282 1.00 0.20 O ATOM 88 CB ILE A 7 4.783 -5.854 0.341 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.293 -5.862 0.374 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.275 -4.478 -0.089 1.00 0.19 C ATOM 91 CD1 ILE A 7 6.899 -5.743 -0.978 1.00 0.25 C ATOM 0 H ILE A 7 5.281 -8.024 1.455 1.00 0.24 H new ATOM 0 HA ILE A 7 4.608 -5.521 2.459 1.00 0.19 H new ATOM 0 HB ILE A 7 4.437 -6.591 -0.384 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.643 -5.039 0.998 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.637 -6.785 0.841 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.680 -4.231 -1.070 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.186 -4.491 -0.139 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.596 -3.729 0.635 1.00 0.19 H new ATOM 0 HD11 ILE A 7 7.986 -5.754 -0.892 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.575 -6.580 -1.597 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.581 -4.807 -1.438 1.00 0.25 H new ATOM 103 N VAL A 8 2.162 -7.127 0.944 1.00 0.15 N ATOM 104 CA VAL A 8 0.718 -7.184 0.740 1.00 0.15 C ATOM 105 C VAL A 8 -0.035 -7.284 2.069 1.00 0.17 C ATOM 106 O VAL A 8 -0.910 -6.463 2.346 1.00 0.19 O ATOM 107 CB VAL A 8 0.318 -8.333 -0.221 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.188 -8.490 -0.306 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.866 -8.046 -1.598 1.00 0.18 C ATOM 0 H VAL A 8 2.680 -7.877 0.486 1.00 0.15 H new ATOM 0 HA VAL A 8 0.426 -6.247 0.266 1.00 0.15 H new ATOM 0 HB VAL A 8 0.735 -9.261 0.170 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.431 -9.304 -0.988 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.587 -8.714 0.683 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.630 -7.564 -0.674 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.586 -8.852 -2.276 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.455 -7.105 -1.964 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.952 -7.973 -1.549 1.00 0.18 H new ATOM 119 N ALA A 9 0.336 -8.244 2.903 1.00 0.19 N ATOM 120 CA ALA A 9 -0.337 -8.444 4.182 1.00 0.22 C ATOM 121 C ALA A 9 -0.065 -7.288 5.151 1.00 0.18 C ATOM 122 O ALA A 9 -0.866 -7.025 6.051 1.00 0.20 O ATOM 123 CB ALA A 9 0.071 -9.771 4.800 1.00 0.28 C ATOM 0 H ALA A 9 1.098 -8.897 2.719 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.410 -8.465 3.990 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.442 -9.901 5.753 1.00 0.28 H new ATOM 0 HB2 ALA A 9 -0.201 -10.585 4.127 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.149 -9.780 4.963 1.00 0.28 H new ATOM 129 N GLY A 10 1.036 -6.599 4.938 1.00 0.17 N ATOM 130 CA GLY A 10 1.419 -5.494 5.755 1.00 0.17 C ATOM 131 C GLY A 10 0.644 -4.273 5.392 1.00 0.15 C ATOM 132 O GLY A 10 0.180 -3.559 6.252 1.00 0.18 O ATOM 0 H GLY A 10 1.690 -6.802 4.182 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.253 -5.737 6.804 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.485 -5.302 5.638 1.00 0.17 H new ATOM 136 N LEU A 11 0.499 -4.033 4.106 1.00 0.14 N ATOM 137 CA LEU A 11 -0.326 -2.940 3.625 1.00 0.14 C ATOM 138 C LEU A 11 -1.742 -3.206 4.047 1.00 0.13 C ATOM 139 O LEU A 11 -2.398 -2.342 4.617 1.00 0.15 O ATOM 140 CB LEU A 11 -0.271 -2.840 2.096 1.00 0.14 C ATOM 141 CG LEU A 11 1.096 -2.566 1.476 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.003 -2.619 -0.038 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.625 -1.218 1.931 1.00 0.26 C ATOM 0 H LEU A 11 0.943 -4.582 3.370 1.00 0.14 H new ATOM 0 HA LEU A 11 0.041 -2.002 4.042 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.653 -3.772 1.680 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.952 -2.049 1.782 1.00 0.14 H new ATOM 0 HG LEU A 11 1.792 -3.336 1.809 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.984 -2.422 -0.470 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.662 -3.607 -0.347 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.296 -1.866 -0.386 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.601 -1.039 1.479 1.00 0.26 H new ATOM 0 HD22 LEU A 11 0.933 -0.433 1.624 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.721 -1.213 3.017 1.00 0.26 H new ATOM 155 N ALA A 12 -2.176 -4.442 3.821 1.00 0.12 N ATOM 156 CA ALA A 12 -3.511 -4.874 4.133 1.00 0.13 C ATOM 157 C ALA A 12 -3.870 -4.625 5.560 1.00 0.13 C ATOM 158 O ALA A 12 -4.881 -4.015 5.808 1.00 0.15 O ATOM 159 CB ALA A 12 -3.714 -6.322 3.819 1.00 0.14 C ATOM 0 H ALA A 12 -1.594 -5.172 3.410 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.170 -4.277 3.502 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.735 -6.609 4.069 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.539 -6.492 2.757 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -3.015 -6.922 4.402 1.00 0.14 H new ATOM 165 N GLU A 13 -3.021 -5.053 6.503 1.00 0.13 N ATOM 166 CA GLU A 13 -3.322 -4.884 7.926 1.00 0.18 C ATOM 167 C GLU A 13 -3.553 -3.423 8.288 1.00 0.18 C ATOM 168 O GLU A 13 -4.343 -3.112 9.177 1.00 0.27 O ATOM 169 CB GLU A 13 -2.276 -5.542 8.845 1.00 0.27 C ATOM 170 CG GLU A 13 -0.873 -4.997 8.701 1.00 0.28 C ATOM 171 CD GLU A 13 0.094 -5.601 9.674 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.106 -5.178 10.848 1.00 0.66 O ATOM 173 OE2 GLU A 13 0.876 -6.486 9.278 1.00 0.76 O ATOM 0 H GLU A 13 -2.132 -5.513 6.308 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.257 -5.416 8.101 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.594 -5.419 9.880 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.257 -6.613 8.642 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.521 -5.180 7.686 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -0.893 -3.916 8.841 1.00 0.28 H new ATOM 180 N ILE A 14 -2.899 -2.543 7.568 1.00 0.13 N ATOM 181 CA ILE A 14 -3.083 -1.116 7.753 1.00 0.13 C ATOM 182 C ILE A 14 -4.440 -0.699 7.116 1.00 0.13 C ATOM 183 O ILE A 14 -5.300 -0.099 7.779 1.00 0.17 O ATOM 184 CB ILE A 14 -1.924 -0.350 7.089 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.587 -0.893 7.598 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.035 1.122 7.453 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.603 -0.461 6.772 1.00 0.25 C ATOM 0 H ILE A 14 -2.228 -2.790 6.841 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.091 -0.876 8.816 1.00 0.13 H new ATOM 0 HB ILE A 14 -1.976 -0.475 6.007 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.441 -0.565 8.627 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.630 -1.982 7.613 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.219 1.674 6.988 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -2.988 1.514 7.097 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -1.978 1.234 8.536 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.513 -0.886 7.195 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.481 -0.812 5.747 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.674 0.627 6.777 1.00 0.25 H new ATOM 199 N VAL A 15 -4.614 -1.037 5.828 1.00 0.10 N ATOM 200 CA VAL A 15 -5.850 -0.783 5.048 1.00 0.11 C ATOM 201 C VAL A 15 -7.085 -1.305 5.800 1.00 0.12 C ATOM 202 O VAL A 15 -8.133 -0.663 5.792 1.00 0.17 O ATOM 203 CB VAL A 15 -5.768 -1.472 3.655 1.00 0.12 C ATOM 204 CG1 VAL A 15 -6.993 -1.166 2.806 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.531 -1.025 2.928 1.00 0.15 C ATOM 0 H VAL A 15 -3.889 -1.504 5.283 1.00 0.10 H new ATOM 0 HA VAL A 15 -5.943 0.295 4.913 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.728 -2.548 3.823 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -6.900 -1.664 1.841 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.887 -1.525 3.315 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.070 -0.090 2.653 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.484 -1.514 1.955 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.560 0.056 2.790 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.650 -1.293 3.511 1.00 0.15 H new ATOM 215 N ASN A 16 -6.927 -2.459 6.449 1.00 0.11 N ATOM 216 CA ASN A 16 -7.968 -3.097 7.300 1.00 0.15 C ATOM 217 C ASN A 16 -8.560 -2.110 8.275 1.00 0.19 C ATOM 218 O ASN A 16 -9.771 -1.977 8.389 1.00 0.27 O ATOM 219 CB ASN A 16 -7.376 -4.241 8.169 1.00 0.18 C ATOM 220 CG ASN A 16 -7.226 -5.610 7.533 1.00 0.32 C ATOM 221 OD1 ASN A 16 -7.327 -6.618 8.211 1.00 0.85 O ATOM 222 ND2 ASN A 16 -6.977 -5.680 6.278 1.00 0.15 N ATOM 0 H ASN A 16 -6.062 -2.997 6.406 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.720 -3.476 6.608 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.392 -3.923 8.515 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.005 -4.350 9.053 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -6.860 -6.589 5.831 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -6.896 -4.826 5.726 1.00 0.15 H new ATOM 229 N GLU A 17 -7.699 -1.394 8.940 1.00 0.21 N ATOM 230 CA GLU A 17 -8.102 -0.549 10.025 1.00 0.29 C ATOM 231 C GLU A 17 -8.673 0.781 9.585 1.00 0.27 C ATOM 232 O GLU A 17 -9.606 1.285 10.210 1.00 0.39 O ATOM 233 CB GLU A 17 -6.950 -0.359 10.998 1.00 0.40 C ATOM 234 CG GLU A 17 -6.480 -1.662 11.617 1.00 0.51 C ATOM 235 CD GLU A 17 -7.598 -2.389 12.324 1.00 1.42 C ATOM 236 OE1 GLU A 17 -7.866 -2.101 13.506 1.00 1.56 O ATOM 237 OE2 GLU A 17 -8.230 -3.275 11.710 1.00 2.35 O ATOM 0 H GLU A 17 -6.698 -1.380 8.745 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.921 -1.062 10.530 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -6.116 0.112 10.478 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -7.259 0.323 11.790 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -6.065 -2.304 10.840 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.676 -1.458 12.324 1.00 0.51 H new ATOM 244 N ILE A 18 -8.160 1.351 8.520 1.00 0.21 N ATOM 245 CA ILE A 18 -8.643 2.674 8.150 1.00 0.22 C ATOM 246 C ILE A 18 -9.717 2.570 7.056 1.00 0.23 C ATOM 247 O ILE A 18 -10.831 3.045 7.235 1.00 0.28 O ATOM 248 CB ILE A 18 -7.515 3.538 7.577 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.176 3.254 8.239 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.863 5.012 7.797 1.00 0.28 C ATOM 251 CD1 ILE A 18 -5.035 3.848 7.472 1.00 0.27 C ATOM 0 H ILE A 18 -7.443 0.950 7.916 1.00 0.21 H new ATOM 0 HA ILE A 18 -9.046 3.124 9.058 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.423 3.302 6.517 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.180 3.655 9.252 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -6.034 2.177 8.324 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.067 5.638 7.393 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.800 5.244 7.290 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -7.970 5.205 8.864 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.098 3.621 7.980 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -5.014 3.427 6.467 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.162 4.929 7.410 1.00 0.27 H new ATOM 263 N ALA A 19 -9.390 1.911 5.934 1.00 0.21 N ATOM 264 CA ALA A 19 -10.364 1.784 4.833 1.00 0.26 C ATOM 265 C ALA A 19 -11.370 0.704 5.133 1.00 0.26 C ATOM 266 O ALA A 19 -12.562 0.846 4.864 1.00 0.44 O ATOM 267 CB ALA A 19 -9.676 1.480 3.511 1.00 0.28 C ATOM 0 H ALA A 19 -8.487 1.469 5.764 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.877 2.742 4.745 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.424 1.393 2.723 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -8.984 2.286 3.267 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.126 0.542 3.594 1.00 0.28 H new ATOM 273 N GLY A 20 -10.891 -0.373 5.684 1.00 0.18 N ATOM 274 CA GLY A 20 -11.758 -1.459 6.011 1.00 0.22 C ATOM 275 C GLY A 20 -11.573 -2.642 5.098 1.00 0.18 C ATOM 276 O GLY A 20 -12.301 -3.619 5.218 1.00 0.27 O ATOM 0 H GLY A 20 -9.908 -0.519 5.914 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.576 -1.767 7.041 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.793 -1.122 5.958 1.00 0.22 H new ATOM 280 N ILE A 21 -10.591 -2.573 4.195 1.00 0.14 N ATOM 281 CA ILE A 21 -10.346 -3.663 3.273 1.00 0.15 C ATOM 282 C ILE A 21 -9.616 -4.775 3.988 1.00 0.16 C ATOM 283 O ILE A 21 -8.491 -4.564 4.424 1.00 0.17 O ATOM 284 CB ILE A 21 -9.500 -3.205 2.077 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.239 -2.120 1.326 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.179 -4.371 1.161 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.629 -2.537 0.934 1.00 0.25 C ATOM 0 H ILE A 21 -9.962 -1.777 4.090 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.310 -4.013 2.905 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.554 -2.806 2.444 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.293 -1.225 1.946 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.677 -1.854 0.431 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.579 -4.020 0.322 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.621 -5.126 1.715 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.106 -4.806 0.787 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.116 -1.722 0.398 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.578 -3.415 0.290 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.203 -2.776 1.829 1.00 0.25 H new ATOM 299 N PRO A 22 -10.244 -5.962 4.118 1.00 0.21 N ATOM 300 CA PRO A 22 -9.680 -7.107 4.841 1.00 0.24 C ATOM 301 C PRO A 22 -8.377 -7.635 4.225 1.00 0.21 C ATOM 302 O PRO A 22 -8.058 -7.366 3.055 1.00 0.21 O ATOM 303 CB PRO A 22 -10.772 -8.176 4.737 1.00 0.33 C ATOM 304 CG PRO A 22 -12.006 -7.443 4.384 1.00 0.33 C ATOM 305 CD PRO A 22 -11.568 -6.281 3.557 1.00 0.25 C ATOM 0 HA PRO A 22 -9.416 -6.830 5.862 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.525 -8.918 3.978 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.889 -8.711 5.679 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.694 -8.081 3.829 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.532 -7.110 5.279 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.508 -6.537 2.499 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.257 -5.441 3.643 1.00 0.25 H new ATOM 313 N VAL A 23 -7.639 -8.425 5.002 1.00 0.24 N ATOM 314 CA VAL A 23 -6.358 -8.961 4.548 1.00 0.29 C ATOM 315 C VAL A 23 -6.544 -10.020 3.466 1.00 0.35 C ATOM 316 O VAL A 23 -5.643 -10.287 2.687 1.00 0.51 O ATOM 317 CB VAL A 23 -5.464 -9.530 5.697 1.00 0.37 C ATOM 318 CG1 VAL A 23 -5.035 -8.435 6.658 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.180 -10.644 6.452 1.00 0.90 C ATOM 0 H VAL A 23 -7.905 -8.707 5.945 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.829 -8.104 4.131 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.570 -9.947 5.234 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.415 -8.864 7.445 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.465 -7.680 6.118 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.917 -7.974 7.102 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.534 -11.020 7.245 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.100 -10.255 6.888 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.419 -11.455 5.764 1.00 0.90 H new ATOM 329 N GLU A 24 -7.731 -10.595 3.418 1.00 0.37 N ATOM 330 CA GLU A 24 -8.084 -11.567 2.425 1.00 0.54 C ATOM 331 C GLU A 24 -8.476 -10.864 1.117 1.00 0.40 C ATOM 332 O GLU A 24 -8.446 -11.458 0.040 1.00 0.46 O ATOM 333 CB GLU A 24 -9.255 -12.397 2.967 1.00 0.87 C ATOM 334 CG GLU A 24 -9.782 -13.457 2.036 1.00 1.32 C ATOM 335 CD GLU A 24 -8.756 -14.503 1.690 1.00 2.07 C ATOM 336 OE1 GLU A 24 -8.596 -15.486 2.438 1.00 2.34 O ATOM 337 OE2 GLU A 24 -8.076 -14.368 0.671 1.00 2.99 O ATOM 0 H GLU A 24 -8.480 -10.391 4.080 1.00 0.37 H new ATOM 0 HA GLU A 24 -7.237 -12.219 2.212 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -8.940 -12.876 3.894 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -10.072 -11.720 3.219 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -10.644 -13.940 2.496 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -10.134 -12.984 1.119 1.00 1.32 H new ATOM 344 N ASP A 25 -8.801 -9.601 1.210 1.00 0.30 N ATOM 345 CA ASP A 25 -9.270 -8.865 0.049 1.00 0.25 C ATOM 346 C ASP A 25 -8.076 -8.275 -0.707 1.00 0.20 C ATOM 347 O ASP A 25 -7.950 -8.461 -1.913 1.00 0.20 O ATOM 348 CB ASP A 25 -10.283 -7.788 0.482 1.00 0.31 C ATOM 349 CG ASP A 25 -11.059 -7.163 -0.669 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.445 -7.890 -1.603 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.386 -5.965 -0.608 1.00 0.53 O ATOM 0 H ASP A 25 -8.752 -9.056 2.071 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.788 -9.538 -0.634 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -10.990 -8.231 1.184 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -9.753 -7.001 1.018 1.00 0.31 H new ATOM 356 N VAL A 26 -7.183 -7.604 0.028 1.00 0.18 N ATOM 357 CA VAL A 26 -5.937 -7.030 -0.522 1.00 0.16 C ATOM 358 C VAL A 26 -5.050 -8.126 -1.143 1.00 0.16 C ATOM 359 O VAL A 26 -4.423 -8.922 -0.427 1.00 0.19 O ATOM 360 CB VAL A 26 -5.121 -6.326 0.608 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.773 -5.825 0.108 1.00 0.16 C ATOM 362 CG2 VAL A 26 -5.899 -5.182 1.213 1.00 0.18 C ATOM 0 H VAL A 26 -7.299 -7.439 1.028 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.220 -6.310 -1.290 1.00 0.16 H new ATOM 0 HB VAL A 26 -4.941 -7.077 1.377 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.238 -5.342 0.926 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.187 -6.666 -0.262 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -3.928 -5.108 -0.698 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.305 -4.712 1.997 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.126 -4.448 0.440 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -6.828 -5.559 1.640 1.00 0.18 H new ATOM 372 N LYS A 27 -5.073 -8.205 -2.444 1.00 0.21 N ATOM 373 CA LYS A 27 -4.251 -9.128 -3.199 1.00 0.25 C ATOM 374 C LYS A 27 -3.455 -8.339 -4.236 1.00 0.44 C ATOM 375 O LYS A 27 -3.829 -7.226 -4.577 1.00 1.20 O ATOM 376 CB LYS A 27 -5.133 -10.176 -3.878 1.00 0.26 C ATOM 377 CG LYS A 27 -5.892 -11.068 -2.914 1.00 0.36 C ATOM 378 CD LYS A 27 -4.955 -11.960 -2.125 1.00 1.43 C ATOM 379 CE LYS A 27 -5.693 -12.705 -1.035 1.00 1.66 C ATOM 380 NZ LYS A 27 -6.819 -13.520 -1.548 1.00 2.03 N ATOM 0 H LYS A 27 -5.673 -7.621 -3.027 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.561 -9.646 -2.533 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.848 -9.669 -4.526 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.509 -10.800 -4.519 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.473 -10.452 -2.228 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.601 -11.683 -3.468 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -4.477 -12.673 -2.797 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -4.162 -11.357 -1.683 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -4.993 -13.354 -0.509 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -6.073 -11.989 -0.307 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -7.221 -14.084 -0.772 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -7.552 -12.893 -1.936 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -6.475 -14.155 -2.296 1.00 2.03 H new ATOM 394 N LEU A 28 -2.424 -8.939 -4.774 1.00 0.34 N ATOM 395 CA LEU A 28 -1.461 -8.341 -5.673 1.00 0.34 C ATOM 396 C LEU A 28 -2.071 -7.723 -6.932 1.00 0.32 C ATOM 397 O LEU A 28 -1.518 -6.790 -7.496 1.00 0.46 O ATOM 398 CB LEU A 28 -0.454 -9.444 -6.002 1.00 0.56 C ATOM 399 CG LEU A 28 0.593 -9.146 -7.005 1.00 0.58 C ATOM 400 CD1 LEU A 28 1.825 -8.562 -6.342 1.00 1.20 C ATOM 401 CD2 LEU A 28 0.926 -10.357 -7.852 1.00 1.12 C ATOM 0 H LEU A 28 -2.219 -9.920 -4.586 1.00 0.34 H new ATOM 0 HA LEU A 28 -0.987 -7.488 -5.186 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.042 -9.732 -5.075 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -1.012 -10.314 -6.348 1.00 0.56 H new ATOM 0 HG LEU A 28 0.195 -8.393 -7.685 1.00 0.58 H new ATOM 0 HD11 LEU A 28 2.580 -8.351 -7.099 1.00 1.20 H new ATOM 0 HD12 LEU A 28 1.558 -7.638 -5.828 1.00 1.20 H new ATOM 0 HD13 LEU A 28 2.223 -9.276 -5.621 1.00 1.20 H new ATOM 0 HD21 LEU A 28 1.698 -10.094 -8.575 1.00 1.12 H new ATOM 0 HD22 LEU A 28 1.287 -11.161 -7.211 1.00 1.12 H new ATOM 0 HD23 LEU A 28 0.032 -10.688 -8.381 1.00 1.12 H new ATOM 413 N ASP A 29 -3.212 -8.139 -7.306 1.00 0.34 N ATOM 414 CA ASP A 29 -3.757 -7.700 -8.535 1.00 0.46 C ATOM 415 C ASP A 29 -5.009 -6.898 -8.288 1.00 0.34 C ATOM 416 O ASP A 29 -5.826 -6.679 -9.193 1.00 0.56 O ATOM 417 CB ASP A 29 -4.033 -8.900 -9.412 1.00 0.79 C ATOM 418 CG ASP A 29 -5.181 -9.776 -8.925 1.00 1.41 C ATOM 419 OD1 ASP A 29 -5.096 -10.315 -7.800 1.00 2.12 O ATOM 420 OD2 ASP A 29 -6.165 -9.974 -9.679 1.00 1.85 O ATOM 0 H ASP A 29 -3.796 -8.788 -6.779 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.046 -7.052 -9.048 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -4.256 -8.555 -10.422 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -3.129 -9.506 -9.475 1.00 0.79 H new ATOM 425 N LYS A 30 -5.133 -6.389 -7.082 1.00 0.26 N ATOM 426 CA LYS A 30 -6.279 -5.661 -6.716 1.00 0.21 C ATOM 427 C LYS A 30 -5.910 -4.217 -6.660 1.00 0.22 C ATOM 428 O LYS A 30 -4.929 -3.828 -6.018 1.00 0.32 O ATOM 429 CB LYS A 30 -6.800 -6.069 -5.354 1.00 0.23 C ATOM 430 CG LYS A 30 -7.029 -7.532 -5.115 1.00 0.43 C ATOM 431 CD LYS A 30 -7.993 -8.190 -6.078 1.00 0.61 C ATOM 432 CE LYS A 30 -8.339 -9.578 -5.573 1.00 0.66 C ATOM 433 NZ LYS A 30 -9.337 -10.269 -6.404 1.00 1.38 N ATOM 0 H LYS A 30 -4.433 -6.480 -6.346 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.059 -5.858 -7.451 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -6.097 -5.711 -4.603 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.742 -5.548 -5.183 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.071 -8.049 -5.172 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -7.404 -7.666 -4.100 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -8.898 -7.589 -6.172 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -7.547 -8.253 -7.071 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -7.431 -10.179 -5.533 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.716 -9.502 -4.553 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -9.529 -11.210 -6.005 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.217 -9.715 -6.423 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -8.972 -10.371 -7.372 1.00 1.38 H new ATOM 447 N SER A 31 -6.625 -3.457 -7.355 1.00 0.20 N ATOM 448 CA SER A 31 -6.473 -2.050 -7.348 1.00 0.21 C ATOM 449 C SER A 31 -7.208 -1.501 -6.118 1.00 0.19 C ATOM 450 O SER A 31 -8.412 -1.605 -6.028 1.00 0.21 O ATOM 451 CB SER A 31 -7.073 -1.499 -8.634 1.00 0.26 C ATOM 452 OG SER A 31 -6.605 -2.226 -9.767 1.00 1.23 O ATOM 0 H SER A 31 -7.364 -3.791 -7.973 1.00 0.20 H new ATOM 0 HA SER A 31 -5.425 -1.757 -7.297 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.160 -1.555 -8.585 1.00 0.26 H new ATOM 0 HB3 SER A 31 -6.812 -0.446 -8.740 1.00 0.26 H new ATOM 0 HG SER A 31 -7.005 -1.856 -10.581 1.00 1.23 H new ATOM 458 N PHE A 32 -6.461 -1.017 -5.153 1.00 0.21 N ATOM 459 CA PHE A 32 -7.018 -0.445 -3.895 1.00 0.20 C ATOM 460 C PHE A 32 -8.343 0.362 -4.030 1.00 0.23 C ATOM 461 O PHE A 32 -9.383 -0.087 -3.555 1.00 0.28 O ATOM 462 CB PHE A 32 -5.978 0.363 -3.147 1.00 0.21 C ATOM 463 CG PHE A 32 -5.062 -0.469 -2.320 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.489 -0.959 -1.092 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.785 -0.764 -2.747 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.661 -1.726 -0.316 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.948 -1.526 -1.974 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.382 -2.013 -0.753 1.00 0.18 C ATOM 0 H PHE A 32 -5.442 -0.997 -5.194 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.295 -1.327 -3.318 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.389 0.935 -3.864 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.483 1.083 -2.503 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.486 -0.732 -0.745 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.441 -0.391 -3.700 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -5.007 -2.105 0.634 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.948 -1.747 -2.318 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.723 -2.615 -0.144 1.00 0.18 H new ATOM 478 N THR A 33 -8.315 1.531 -4.642 1.00 0.25 N ATOM 479 CA THR A 33 -9.535 2.346 -4.786 1.00 0.37 C ATOM 480 C THR A 33 -10.281 1.989 -6.112 1.00 0.37 C ATOM 481 O THR A 33 -10.777 2.845 -6.840 1.00 0.59 O ATOM 482 CB THR A 33 -9.184 3.886 -4.690 1.00 0.56 C ATOM 483 OG1 THR A 33 -10.361 4.706 -4.637 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.277 4.335 -5.842 1.00 0.88 C ATOM 0 H THR A 33 -7.476 1.946 -5.048 1.00 0.25 H new ATOM 0 HA THR A 33 -10.215 2.118 -3.965 1.00 0.37 H new ATOM 0 HB THR A 33 -8.640 4.018 -3.754 1.00 0.56 H new ATOM 0 HG1 THR A 33 -10.969 4.453 -5.363 1.00 1.39 H new ATOM 0 HG21 THR A 33 -8.059 5.398 -5.740 1.00 0.88 H new ATOM 0 HG22 THR A 33 -7.346 3.769 -5.814 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.781 4.157 -6.792 1.00 0.88 H new ATOM 492 N ASP A 34 -10.425 0.703 -6.362 1.00 0.27 N ATOM 493 CA ASP A 34 -11.034 0.239 -7.609 1.00 0.29 C ATOM 494 C ASP A 34 -11.651 -1.135 -7.397 1.00 0.30 C ATOM 495 O ASP A 34 -12.823 -1.354 -7.658 1.00 0.46 O ATOM 496 CB ASP A 34 -9.937 0.155 -8.678 1.00 0.34 C ATOM 497 CG ASP A 34 -10.411 -0.191 -10.074 1.00 0.44 C ATOM 498 OD1 ASP A 34 -10.810 -1.352 -10.298 1.00 0.54 O ATOM 499 OD2 ASP A 34 -10.469 0.686 -10.942 1.00 0.59 O ATOM 0 H ASP A 34 -10.133 -0.041 -5.728 1.00 0.27 H new ATOM 0 HA ASP A 34 -11.816 0.929 -7.926 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.418 1.113 -8.717 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.207 -0.591 -8.366 1.00 0.34 H new ATOM 504 N ASP A 35 -10.846 -2.032 -6.884 1.00 0.22 N ATOM 505 CA ASP A 35 -11.219 -3.419 -6.659 1.00 0.25 C ATOM 506 C ASP A 35 -11.657 -3.628 -5.250 1.00 0.28 C ATOM 507 O ASP A 35 -12.754 -4.118 -4.981 1.00 0.47 O ATOM 508 CB ASP A 35 -10.020 -4.320 -6.893 1.00 0.29 C ATOM 509 CG ASP A 35 -10.442 -5.767 -6.953 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.810 -6.256 -8.052 1.00 1.31 O ATOM 511 OD2 ASP A 35 -10.443 -6.425 -5.923 1.00 1.28 O ATOM 0 H ASP A 35 -9.889 -1.820 -6.602 1.00 0.22 H new ATOM 0 HA ASP A 35 -12.031 -3.657 -7.346 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.526 -4.041 -7.824 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.293 -4.181 -6.093 1.00 0.29 H new ATOM 516 N LEU A 36 -10.773 -3.256 -4.361 1.00 0.19 N ATOM 517 CA LEU A 36 -10.944 -3.442 -2.959 1.00 0.18 C ATOM 518 C LEU A 36 -12.010 -2.524 -2.449 1.00 0.22 C ATOM 519 O LEU A 36 -13.143 -2.955 -2.262 1.00 0.41 O ATOM 520 CB LEU A 36 -9.607 -3.186 -2.270 1.00 0.16 C ATOM 521 CG LEU A 36 -8.460 -4.051 -2.769 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.191 -3.765 -2.015 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.822 -5.501 -2.661 1.00 0.21 C ATOM 0 H LEU A 36 -9.893 -2.804 -4.608 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.262 -4.462 -2.744 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.339 -2.138 -2.404 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.728 -3.349 -1.199 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.284 -3.808 -3.817 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.391 -4.400 -2.396 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -6.918 -2.718 -2.147 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.343 -3.970 -0.955 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -7.993 -6.111 -3.021 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.028 -5.748 -1.620 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.708 -5.701 -3.264 1.00 0.21 H new ATOM 535 N ASP A 37 -11.605 -1.265 -2.273 1.00 0.21 N ATOM 536 CA ASP A 37 -12.419 -0.079 -1.846 1.00 0.31 C ATOM 537 C ASP A 37 -11.660 0.710 -0.792 1.00 0.32 C ATOM 538 O ASP A 37 -11.981 0.679 0.397 1.00 0.65 O ATOM 539 CB ASP A 37 -13.826 -0.400 -1.304 1.00 0.49 C ATOM 540 CG ASP A 37 -14.676 0.826 -1.068 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.289 1.337 -2.019 1.00 1.24 O ATOM 542 OD2 ASP A 37 -14.712 1.321 0.077 1.00 1.05 O ATOM 0 H ASP A 37 -10.631 -1.007 -2.432 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.574 0.496 -2.759 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.337 -1.056 -2.009 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.729 -0.951 -0.368 1.00 0.49 H new ATOM 547 N VAL A 38 -10.581 1.317 -1.188 1.00 0.30 N ATOM 548 CA VAL A 38 -9.884 2.160 -0.270 1.00 0.32 C ATOM 549 C VAL A 38 -10.431 3.564 -0.473 1.00 0.38 C ATOM 550 O VAL A 38 -10.684 3.974 -1.616 1.00 0.52 O ATOM 551 CB VAL A 38 -8.320 2.108 -0.456 1.00 0.37 C ATOM 552 CG1 VAL A 38 -7.822 2.914 -1.634 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.589 2.496 0.807 1.00 0.79 C ATOM 0 H VAL A 38 -10.173 1.246 -2.120 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.049 1.817 0.751 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.093 1.065 -0.678 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.737 2.831 -1.699 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.271 2.533 -2.551 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.099 3.960 -1.502 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.514 2.447 0.635 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -7.865 3.512 1.090 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -7.860 1.810 1.609 1.00 0.79 H new ATOM 563 N ASP A 39 -10.623 4.285 0.602 1.00 0.47 N ATOM 564 CA ASP A 39 -11.212 5.628 0.564 1.00 0.61 C ATOM 565 C ASP A 39 -10.163 6.651 0.189 1.00 0.60 C ATOM 566 O ASP A 39 -10.419 7.847 0.212 1.00 1.08 O ATOM 567 CB ASP A 39 -11.750 5.978 1.939 1.00 0.82 C ATOM 568 CG ASP A 39 -10.656 5.949 2.968 1.00 1.49 C ATOM 569 OD1 ASP A 39 -9.985 6.961 3.175 1.00 2.28 O ATOM 570 OD2 ASP A 39 -10.414 4.884 3.556 1.00 1.92 O ATOM 0 H ASP A 39 -10.379 3.968 1.540 1.00 0.47 H new ATOM 0 HA ASP A 39 -12.013 5.637 -0.176 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -12.205 6.968 1.914 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -12.534 5.274 2.217 1.00 0.82 H new ATOM 575 N SER A 40 -8.976 6.145 -0.100 1.00 0.38 N ATOM 576 CA SER A 40 -7.781 6.884 -0.485 1.00 0.37 C ATOM 577 C SER A 40 -7.182 7.752 0.644 1.00 0.32 C ATOM 578 O SER A 40 -6.006 7.975 0.655 1.00 0.37 O ATOM 579 CB SER A 40 -7.963 7.684 -1.793 1.00 0.56 C ATOM 580 OG SER A 40 -8.791 8.877 -1.598 1.00 0.75 O ATOM 0 H SER A 40 -8.808 5.139 -0.070 1.00 0.38 H new ATOM 0 HA SER A 40 -7.038 6.111 -0.685 1.00 0.37 H new ATOM 0 HB2 SER A 40 -6.986 7.980 -2.176 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.421 7.045 -2.548 1.00 0.56 H new ATOM 585 N LEU A 41 -7.963 8.142 1.629 1.00 0.31 N ATOM 586 CA LEU A 41 -7.485 9.051 2.656 1.00 0.32 C ATOM 587 C LEU A 41 -6.784 8.240 3.698 1.00 0.26 C ATOM 588 O LEU A 41 -5.900 8.721 4.414 1.00 0.36 O ATOM 589 CB LEU A 41 -8.642 9.850 3.262 1.00 0.39 C ATOM 590 CG LEU A 41 -9.481 10.664 2.269 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.603 11.394 2.988 1.00 0.86 C ATOM 592 CD2 LEU A 41 -8.614 11.650 1.502 1.00 0.77 C ATOM 0 H LEU A 41 -8.932 7.845 1.743 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.795 9.776 2.224 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.302 9.158 3.785 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.236 10.531 4.010 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.921 9.969 1.553 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.186 11.966 2.266 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.249 10.670 3.484 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.180 12.071 3.730 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.234 12.214 0.805 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.138 12.337 2.202 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -7.848 11.107 0.949 1.00 0.77 H new ATOM 604 N SER A 42 -7.158 6.974 3.739 1.00 0.16 N ATOM 605 CA SER A 42 -6.540 6.019 4.551 1.00 0.19 C ATOM 606 C SER A 42 -5.170 5.767 4.034 1.00 0.15 C ATOM 607 O SER A 42 -4.262 5.512 4.796 1.00 0.15 O ATOM 608 CB SER A 42 -7.357 4.750 4.487 1.00 0.30 C ATOM 609 OG SER A 42 -7.866 4.559 3.185 1.00 0.71 O ATOM 0 H SER A 42 -7.926 6.601 3.180 1.00 0.16 H new ATOM 0 HA SER A 42 -6.475 6.366 5.582 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.740 3.898 4.772 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.178 4.802 5.202 1.00 0.30 H new ATOM 0 HG SER A 42 -8.820 4.340 3.236 1.00 0.71 H new ATOM 615 N MET A 43 -5.019 5.923 2.721 1.00 0.18 N ATOM 616 CA MET A 43 -3.792 5.619 2.046 1.00 0.21 C ATOM 617 C MET A 43 -2.657 6.446 2.584 1.00 0.18 C ATOM 618 O MET A 43 -1.570 5.962 2.686 1.00 0.21 O ATOM 619 CB MET A 43 -3.913 5.781 0.536 1.00 0.28 C ATOM 620 CG MET A 43 -2.743 5.189 -0.201 1.00 0.39 C ATOM 621 SD MET A 43 -2.593 3.437 0.165 1.00 0.42 S ATOM 622 CE MET A 43 -4.123 2.820 -0.510 1.00 0.34 C ATOM 0 H MET A 43 -5.757 6.266 2.106 1.00 0.18 H new ATOM 0 HA MET A 43 -3.573 4.569 2.242 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.832 5.305 0.195 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.994 6.840 0.293 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.870 5.333 -1.274 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.827 5.706 0.084 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.147 1.734 -0.424 1.00 0.34 H new ATOM 0 HE2 MET A 43 -4.962 3.246 0.040 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.197 3.102 -1.560 1.00 0.34 H new ATOM 632 N VAL A 44 -2.939 7.675 2.992 1.00 0.19 N ATOM 633 CA VAL A 44 -1.917 8.529 3.582 1.00 0.22 C ATOM 634 C VAL A 44 -1.352 7.865 4.842 1.00 0.20 C ATOM 635 O VAL A 44 -0.139 7.754 5.012 1.00 0.35 O ATOM 636 CB VAL A 44 -2.466 9.935 3.933 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.376 10.812 4.542 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.030 10.601 2.701 1.00 0.49 C ATOM 0 H VAL A 44 -3.863 8.102 2.926 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.127 8.658 2.842 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.261 9.811 4.669 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -1.788 11.793 4.779 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.001 10.346 5.453 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -0.559 10.924 3.829 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.412 11.588 2.963 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.246 10.703 1.951 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -3.840 9.994 2.298 1.00 0.49 H new ATOM 648 N GLU A 45 -2.240 7.373 5.682 1.00 0.13 N ATOM 649 CA GLU A 45 -1.843 6.731 6.914 1.00 0.14 C ATOM 650 C GLU A 45 -1.228 5.366 6.602 1.00 0.16 C ATOM 651 O GLU A 45 -0.297 4.931 7.273 1.00 0.25 O ATOM 652 CB GLU A 45 -3.053 6.555 7.815 1.00 0.20 C ATOM 653 CG GLU A 45 -3.864 7.818 8.029 1.00 0.31 C ATOM 654 CD GLU A 45 -3.100 8.905 8.730 1.00 1.00 C ATOM 655 OE1 GLU A 45 -3.047 8.907 9.978 1.00 1.07 O ATOM 656 OE2 GLU A 45 -2.515 9.754 8.044 1.00 1.85 O ATOM 0 H GLU A 45 -3.248 7.407 5.530 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.106 7.352 7.424 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.701 5.790 7.387 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.718 6.184 8.784 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.206 8.189 7.063 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.753 7.576 8.611 1.00 0.31 H new ATOM 663 N VAL A 46 -1.738 4.714 5.546 1.00 0.15 N ATOM 664 CA VAL A 46 -1.221 3.415 5.114 1.00 0.20 C ATOM 665 C VAL A 46 0.225 3.596 4.660 1.00 0.24 C ATOM 666 O VAL A 46 1.091 2.803 4.972 1.00 0.30 O ATOM 667 CB VAL A 46 -2.087 2.772 3.960 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.546 1.418 3.543 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.529 2.595 4.390 1.00 0.22 C ATOM 0 H VAL A 46 -2.508 5.068 4.978 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.274 2.726 5.957 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.034 3.460 3.116 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.168 1.007 2.747 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.523 1.530 3.183 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.558 0.742 4.398 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.100 2.150 3.575 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.571 1.941 5.261 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.955 3.566 4.644 1.00 0.22 H new ATOM 679 N VAL A 47 0.449 4.696 3.983 1.00 0.30 N ATOM 680 CA VAL A 47 1.734 5.138 3.492 1.00 0.51 C ATOM 681 C VAL A 47 2.682 5.354 4.635 1.00 0.37 C ATOM 682 O VAL A 47 3.679 4.678 4.707 1.00 0.31 O ATOM 683 CB VAL A 47 1.540 6.433 2.634 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.786 7.273 2.553 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.103 6.058 1.232 1.00 0.96 C ATOM 0 H VAL A 47 -0.302 5.344 3.746 1.00 0.30 H new ATOM 0 HA VAL A 47 2.174 4.371 2.854 1.00 0.51 H new ATOM 0 HB VAL A 47 0.774 7.029 3.131 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.590 8.157 1.946 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.083 7.580 3.556 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.588 6.691 2.099 1.00 1.49 H new ATOM 0 HG21 VAL A 47 0.969 6.962 0.638 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.864 5.430 0.769 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.161 5.512 1.278 1.00 0.96 H new ATOM 695 N VAL A 48 2.351 6.246 5.544 1.00 0.39 N ATOM 696 CA VAL A 48 3.242 6.570 6.663 1.00 0.39 C ATOM 697 C VAL A 48 3.544 5.338 7.530 1.00 0.30 C ATOM 698 O VAL A 48 4.598 5.246 8.194 1.00 0.37 O ATOM 699 CB VAL A 48 2.677 7.732 7.510 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.645 8.156 8.612 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.377 8.895 6.603 1.00 0.76 C ATOM 0 H VAL A 48 1.473 6.766 5.539 1.00 0.39 H new ATOM 0 HA VAL A 48 4.189 6.900 6.237 1.00 0.39 H new ATOM 0 HB VAL A 48 1.764 7.392 7.999 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.209 8.975 9.184 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.834 7.312 9.275 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.584 8.484 8.165 1.00 0.84 H new ATOM 0 HG21 VAL A 48 1.977 9.721 7.191 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.293 9.214 6.105 1.00 0.76 H new ATOM 0 HG23 VAL A 48 1.643 8.594 5.855 1.00 0.76 H new ATOM 711 N ALA A 49 2.662 4.374 7.480 1.00 0.20 N ATOM 712 CA ALA A 49 2.858 3.137 8.194 1.00 0.19 C ATOM 713 C ALA A 49 3.765 2.219 7.375 1.00 0.18 C ATOM 714 O ALA A 49 4.738 1.651 7.885 1.00 0.25 O ATOM 715 CB ALA A 49 1.523 2.481 8.478 1.00 0.22 C ATOM 0 H ALA A 49 1.793 4.422 6.948 1.00 0.20 H new ATOM 0 HA ALA A 49 3.339 3.336 9.151 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.684 1.548 9.018 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.911 3.149 9.083 1.00 0.22 H new ATOM 0 HB3 ALA A 49 1.012 2.273 7.538 1.00 0.22 H new ATOM 721 N ALA A 50 3.472 2.121 6.088 1.00 0.15 N ATOM 722 CA ALA A 50 4.241 1.315 5.159 1.00 0.18 C ATOM 723 C ALA A 50 5.669 1.837 5.049 1.00 0.18 C ATOM 724 O ALA A 50 6.621 1.060 5.025 1.00 0.20 O ATOM 725 CB ALA A 50 3.588 1.302 3.786 1.00 0.21 C ATOM 0 H ALA A 50 2.685 2.605 5.656 1.00 0.15 H new ATOM 0 HA ALA A 50 4.267 0.295 5.543 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.182 0.691 3.106 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.584 0.885 3.865 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.529 2.320 3.402 1.00 0.21 H new ATOM 731 N GLU A 51 5.804 3.163 5.028 1.00 0.20 N ATOM 732 CA GLU A 51 7.086 3.842 4.951 1.00 0.23 C ATOM 733 C GLU A 51 7.967 3.391 6.050 1.00 0.24 C ATOM 734 O GLU A 51 9.128 3.126 5.846 1.00 0.29 O ATOM 735 CB GLU A 51 6.943 5.338 5.130 1.00 0.23 C ATOM 736 CG GLU A 51 6.285 6.107 4.009 1.00 0.29 C ATOM 737 CD GLU A 51 6.197 7.581 4.361 1.00 0.36 C ATOM 738 OE1 GLU A 51 7.224 8.239 4.553 1.00 0.73 O ATOM 739 OE2 GLU A 51 5.081 8.112 4.401 1.00 0.59 O ATOM 0 H GLU A 51 5.009 3.801 5.065 1.00 0.20 H new ATOM 0 HA GLU A 51 7.496 3.610 3.968 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.373 5.516 6.042 1.00 0.23 H new ATOM 0 HB3 GLU A 51 7.937 5.756 5.288 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.854 5.980 3.088 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.287 5.710 3.824 1.00 0.29 H new ATOM 746 N GLU A 52 7.372 3.251 7.199 1.00 0.24 N ATOM 747 CA GLU A 52 8.109 2.977 8.392 1.00 0.30 C ATOM 748 C GLU A 52 8.436 1.506 8.503 1.00 0.28 C ATOM 749 O GLU A 52 9.563 1.138 8.799 1.00 0.41 O ATOM 750 CB GLU A 52 7.314 3.417 9.610 1.00 0.41 C ATOM 751 CG GLU A 52 8.154 3.541 10.857 1.00 1.14 C ATOM 752 CD GLU A 52 9.206 4.600 10.682 1.00 1.75 C ATOM 753 OE1 GLU A 52 8.900 5.806 10.806 1.00 2.26 O ATOM 754 OE2 GLU A 52 10.386 4.235 10.479 1.00 2.46 O ATOM 0 H GLU A 52 6.363 3.324 7.332 1.00 0.24 H new ATOM 0 HA GLU A 52 9.044 3.536 8.347 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.843 4.377 9.400 1.00 0.41 H new ATOM 0 HB3 GLU A 52 6.512 2.701 9.790 1.00 0.41 H new ATOM 0 HG2 GLU A 52 7.518 3.789 11.707 1.00 1.14 H new ATOM 0 HG3 GLU A 52 8.627 2.585 11.080 1.00 1.14 H new ATOM 761 N ARG A 53 7.468 0.665 8.211 1.00 0.21 N ATOM 762 CA ARG A 53 7.640 -0.751 8.419 1.00 0.23 C ATOM 763 C ARG A 53 8.544 -1.360 7.364 1.00 0.23 C ATOM 764 O ARG A 53 9.365 -2.224 7.652 1.00 0.32 O ATOM 765 CB ARG A 53 6.299 -1.479 8.475 1.00 0.25 C ATOM 766 CG ARG A 53 5.520 -1.514 7.181 1.00 0.23 C ATOM 767 CD ARG A 53 4.374 -2.492 7.265 1.00 0.34 C ATOM 768 NE ARG A 53 4.847 -3.875 7.482 1.00 0.86 N ATOM 769 CZ ARG A 53 4.095 -4.889 7.942 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.913 -4.643 8.520 1.00 1.08 N ATOM 771 NH2 ARG A 53 4.567 -6.125 7.912 1.00 1.72 N ATOM 0 H ARG A 53 6.561 0.937 7.832 1.00 0.21 H new ATOM 0 HA ARG A 53 8.124 -0.876 9.387 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.476 -2.504 8.799 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.681 -1.006 9.238 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.137 -0.519 6.956 1.00 0.23 H new ATOM 0 HG3 ARG A 53 6.182 -1.794 6.361 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.709 -2.203 8.079 1.00 0.34 H new ATOM 0 HD3 ARG A 53 3.790 -2.448 6.346 1.00 0.34 H new ATOM 0 HE ARG A 53 5.823 -4.076 7.265 1.00 0.86 H new ATOM 0 HH11 ARG A 53 2.580 -3.683 8.612 1.00 1.08 H new ATOM 0 HH12 ARG A 53 2.345 -5.415 8.868 1.00 1.08 H new ATOM 0 HH21 ARG A 53 5.499 -6.306 7.540 1.00 1.72 H new ATOM 0 HH22 ARG A 53 3.998 -6.897 8.261 1.00 1.72 H new ATOM 785 N PHE A 54 8.409 -0.886 6.152 1.00 0.17 N ATOM 786 CA PHE A 54 9.202 -1.386 5.072 1.00 0.19 C ATOM 787 C PHE A 54 10.497 -0.602 4.987 1.00 0.20 C ATOM 788 O PHE A 54 11.437 -1.009 4.320 1.00 0.28 O ATOM 789 CB PHE A 54 8.420 -1.310 3.758 1.00 0.19 C ATOM 790 CG PHE A 54 7.143 -2.116 3.738 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.169 -3.483 3.932 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.926 -1.508 3.513 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.011 -4.227 3.905 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.762 -2.246 3.485 1.00 0.32 C ATOM 795 CZ PHE A 54 4.790 -3.584 3.721 1.00 0.34 C ATOM 0 H PHE A 54 7.752 -0.150 5.893 1.00 0.17 H new ATOM 0 HA PHE A 54 9.443 -2.433 5.254 1.00 0.19 H new ATOM 0 HB2 PHE A 54 8.179 -0.267 3.554 1.00 0.19 H new ATOM 0 HB3 PHE A 54 9.063 -1.653 2.947 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.113 -3.977 4.108 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.884 -0.440 3.357 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.049 -5.300 4.025 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.822 -1.758 3.274 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.869 -4.146 3.766 1.00 0.34 H new ATOM 805 N ASP A 55 10.490 0.562 5.664 1.00 0.19 N ATOM 806 CA ASP A 55 11.621 1.523 5.767 1.00 0.26 C ATOM 807 C ASP A 55 12.064 2.006 4.385 1.00 0.29 C ATOM 808 O ASP A 55 13.117 2.615 4.204 1.00 0.47 O ATOM 809 CB ASP A 55 12.790 0.932 6.573 1.00 0.36 C ATOM 810 CG ASP A 55 13.794 1.986 7.020 1.00 0.93 C ATOM 811 OD1 ASP A 55 13.454 2.860 7.844 1.00 1.06 O ATOM 812 OD2 ASP A 55 14.956 1.979 6.516 1.00 1.56 O ATOM 0 H ASP A 55 9.667 0.878 6.177 1.00 0.19 H new ATOM 0 HA ASP A 55 11.267 2.396 6.315 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.397 0.417 7.450 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.301 0.184 5.967 1.00 0.36 H new ATOM 817 N VAL A 56 11.199 1.813 3.426 1.00 0.22 N ATOM 818 CA VAL A 56 11.514 2.135 2.065 1.00 0.29 C ATOM 819 C VAL A 56 10.959 3.497 1.705 1.00 0.25 C ATOM 820 O VAL A 56 11.575 4.245 0.942 1.00 0.34 O ATOM 821 CB VAL A 56 11.019 1.034 1.080 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.523 0.826 1.156 1.00 0.93 C ATOM 823 CG2 VAL A 56 11.428 1.342 -0.330 1.00 1.16 C ATOM 0 H VAL A 56 10.264 1.431 3.567 1.00 0.22 H new ATOM 0 HA VAL A 56 12.599 2.173 1.970 1.00 0.29 H new ATOM 0 HB VAL A 56 11.498 0.105 1.389 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.227 0.049 0.451 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.249 0.523 2.166 1.00 0.93 H new ATOM 0 HG13 VAL A 56 9.013 1.756 0.906 1.00 0.93 H new ATOM 0 HG21 VAL A 56 11.068 0.556 -0.993 1.00 1.16 H new ATOM 0 HG22 VAL A 56 10.999 2.297 -0.633 1.00 1.16 H new ATOM 0 HG23 VAL A 56 12.515 1.398 -0.390 1.00 1.16 H new ATOM 833 N LYS A 57 9.832 3.825 2.331 1.00 0.20 N ATOM 834 CA LYS A 57 9.127 5.083 2.128 1.00 0.23 C ATOM 835 C LYS A 57 8.519 5.223 0.728 1.00 0.22 C ATOM 836 O LYS A 57 9.223 5.345 -0.280 1.00 0.31 O ATOM 837 CB LYS A 57 10.003 6.292 2.503 1.00 0.33 C ATOM 838 CG LYS A 57 9.372 7.649 2.219 1.00 0.72 C ATOM 839 CD LYS A 57 10.204 8.790 2.778 1.00 1.20 C ATOM 840 CE LYS A 57 10.217 8.774 4.302 1.00 1.08 C ATOM 841 NZ LYS A 57 11.019 9.871 4.851 1.00 1.48 N ATOM 0 H LYS A 57 9.376 3.211 3.006 1.00 0.20 H new ATOM 0 HA LYS A 57 8.279 5.066 2.813 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.243 6.234 3.565 1.00 0.33 H new ATOM 0 HB3 LYS A 57 10.945 6.224 1.959 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.257 7.777 1.143 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.373 7.682 2.653 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.225 8.716 2.403 1.00 1.20 H new ATOM 0 HD3 LYS A 57 9.804 9.741 2.426 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.196 8.849 4.675 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.616 7.822 4.652 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 11.003 9.826 5.890 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 12.000 9.786 4.515 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 10.624 10.781 4.538 1.00 1.48 H new ATOM 855 N ILE A 58 7.208 5.165 0.682 1.00 0.18 N ATOM 856 CA ILE A 58 6.455 5.400 -0.533 1.00 0.20 C ATOM 857 C ILE A 58 5.506 6.474 -0.167 1.00 0.22 C ATOM 858 O ILE A 58 4.487 6.179 0.407 1.00 0.34 O ATOM 859 CB ILE A 58 5.574 4.196 -1.031 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.291 2.847 -0.900 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.104 4.435 -2.475 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.263 2.270 0.514 1.00 0.52 C ATOM 0 H ILE A 58 6.627 4.952 1.493 1.00 0.18 H new ATOM 0 HA ILE A 58 7.164 5.610 -1.334 1.00 0.20 H new ATOM 0 HB ILE A 58 4.700 4.146 -0.381 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.830 2.133 -1.583 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.328 2.965 -1.214 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.496 3.592 -2.804 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.512 5.349 -2.518 1.00 0.28 H new ATOM 0 HG23 ILE A 58 5.971 4.533 -3.128 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.790 1.316 0.528 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.750 2.963 1.200 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.229 2.119 0.825 1.00 0.52 H new ATOM 874 N PRO A 59 5.850 7.728 -0.408 1.00 0.23 N ATOM 875 CA PRO A 59 5.009 8.859 -0.011 1.00 0.25 C ATOM 876 C PRO A 59 3.694 8.818 -0.772 1.00 0.19 C ATOM 877 O PRO A 59 3.660 8.312 -1.890 1.00 0.19 O ATOM 878 CB PRO A 59 5.849 10.082 -0.425 1.00 0.34 C ATOM 879 CG PRO A 59 7.231 9.550 -0.599 1.00 0.41 C ATOM 880 CD PRO A 59 7.055 8.164 -1.118 1.00 0.34 C ATOM 0 HA PRO A 59 4.750 8.865 1.048 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.476 10.525 -1.349 1.00 0.34 H new ATOM 0 HB3 PRO A 59 5.817 10.861 0.337 1.00 0.34 H new ATOM 0 HG2 PRO A 59 7.803 10.162 -1.296 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.775 9.550 0.346 1.00 0.41 H new ATOM 0 HD2 PRO A 59 6.921 8.147 -2.200 1.00 0.34 H new ATOM 0 HD3 PRO A 59 7.913 7.531 -0.893 1.00 0.34 H new ATOM 888 N ASP A 60 2.618 9.336 -0.186 1.00 0.21 N ATOM 889 CA ASP A 60 1.287 9.321 -0.836 1.00 0.26 C ATOM 890 C ASP A 60 1.325 9.994 -2.233 1.00 0.25 C ATOM 891 O ASP A 60 0.564 9.651 -3.127 1.00 0.35 O ATOM 892 CB ASP A 60 0.186 9.949 0.060 1.00 0.36 C ATOM 893 CG ASP A 60 0.322 11.448 0.227 1.00 0.65 C ATOM 894 OD1 ASP A 60 1.072 11.899 1.126 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.343 12.210 -0.509 1.00 0.95 O ATOM 0 H ASP A 60 2.629 9.773 0.736 1.00 0.21 H new ATOM 0 HA ASP A 60 1.023 8.273 -0.979 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.791 9.727 -0.370 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.217 9.478 1.043 1.00 0.36 H new ATOM 900 N ASP A 61 2.259 10.894 -2.416 1.00 0.22 N ATOM 901 CA ASP A 61 2.474 11.565 -3.694 1.00 0.26 C ATOM 902 C ASP A 61 3.067 10.610 -4.720 1.00 0.27 C ATOM 903 O ASP A 61 2.816 10.729 -5.891 1.00 0.33 O ATOM 904 CB ASP A 61 3.381 12.788 -3.490 1.00 0.36 C ATOM 905 CG ASP A 61 3.741 13.520 -4.763 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.965 14.398 -5.205 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.829 13.272 -5.305 1.00 1.16 O ATOM 0 H ASP A 61 2.902 11.191 -1.682 1.00 0.22 H new ATOM 0 HA ASP A 61 1.512 11.901 -4.080 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.885 13.484 -2.813 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.299 12.466 -2.999 1.00 0.36 H new ATOM 912 N ASP A 62 3.859 9.687 -4.275 1.00 0.25 N ATOM 913 CA ASP A 62 4.448 8.699 -5.188 1.00 0.28 C ATOM 914 C ASP A 62 3.546 7.494 -5.322 1.00 0.26 C ATOM 915 O ASP A 62 3.429 6.890 -6.382 1.00 0.36 O ATOM 916 CB ASP A 62 5.854 8.264 -4.783 1.00 0.33 C ATOM 917 CG ASP A 62 6.486 7.405 -5.861 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.619 7.857 -7.010 1.00 1.58 O ATOM 919 OD2 ASP A 62 6.843 6.233 -5.578 1.00 1.58 O ATOM 0 H ASP A 62 4.125 9.578 -3.296 1.00 0.25 H new ATOM 0 HA ASP A 62 4.541 9.195 -6.154 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.473 9.143 -4.603 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.811 7.707 -3.847 1.00 0.33 H new ATOM 924 N VAL A 63 2.878 7.181 -4.220 1.00 0.21 N ATOM 925 CA VAL A 63 2.022 6.009 -4.079 1.00 0.25 C ATOM 926 C VAL A 63 0.916 5.993 -5.142 1.00 0.24 C ATOM 927 O VAL A 63 0.480 4.937 -5.574 1.00 0.26 O ATOM 928 CB VAL A 63 1.445 5.904 -2.620 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.130 6.629 -2.410 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.382 4.486 -2.138 1.00 0.73 C ATOM 0 H VAL A 63 2.917 7.751 -3.375 1.00 0.21 H new ATOM 0 HA VAL A 63 2.633 5.122 -4.248 1.00 0.25 H new ATOM 0 HB VAL A 63 2.165 6.437 -1.999 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.194 6.504 -1.377 1.00 0.51 H new ATOM 0 HG12 VAL A 63 0.261 7.690 -2.623 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.624 6.215 -3.079 1.00 0.51 H new ATOM 0 HG21 VAL A 63 0.977 4.463 -1.126 1.00 0.73 H new ATOM 0 HG22 VAL A 63 0.739 3.905 -2.799 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.384 4.057 -2.138 1.00 0.73 H new ATOM 940 N LYS A 64 0.537 7.183 -5.614 1.00 0.29 N ATOM 941 CA LYS A 64 -0.433 7.351 -6.703 1.00 0.37 C ATOM 942 C LYS A 64 -0.065 6.522 -7.920 1.00 0.34 C ATOM 943 O LYS A 64 -0.924 5.998 -8.612 1.00 0.42 O ATOM 944 CB LYS A 64 -0.540 8.826 -7.142 1.00 0.51 C ATOM 945 CG LYS A 64 0.750 9.406 -7.684 1.00 0.58 C ATOM 946 CD LYS A 64 0.612 10.841 -8.149 1.00 0.72 C ATOM 947 CE LYS A 64 0.174 11.772 -7.033 1.00 0.61 C ATOM 948 NZ LYS A 64 0.283 13.188 -7.425 1.00 0.87 N ATOM 0 H LYS A 64 0.897 8.065 -5.249 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.390 7.012 -6.307 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.313 8.911 -7.906 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.865 9.424 -6.291 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.517 9.354 -6.911 1.00 0.58 H new ATOM 0 HG3 LYS A 64 1.094 8.793 -8.517 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.566 11.183 -8.550 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -0.112 10.888 -8.963 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -0.857 11.550 -6.758 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.785 11.592 -6.149 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 -0.025 13.791 -6.636 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 1.271 13.407 -7.663 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -0.320 13.366 -8.253 1.00 0.87 H new ATOM 962 N ASN A 65 1.215 6.385 -8.129 1.00 0.30 N ATOM 963 CA ASN A 65 1.764 5.709 -9.289 1.00 0.36 C ATOM 964 C ASN A 65 1.605 4.214 -9.174 1.00 0.34 C ATOM 965 O ASN A 65 1.834 3.488 -10.129 1.00 0.56 O ATOM 966 CB ASN A 65 3.240 6.071 -9.432 1.00 0.49 C ATOM 967 CG ASN A 65 3.451 7.558 -9.637 1.00 0.64 C ATOM 968 OD1 ASN A 65 2.658 8.227 -10.307 1.00 1.09 O ATOM 969 ND2 ASN A 65 4.447 8.103 -8.997 1.00 0.67 N ATOM 0 H ASN A 65 1.925 6.744 -7.491 1.00 0.30 H new ATOM 0 HA ASN A 65 1.218 6.035 -10.174 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.779 5.749 -8.541 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.665 5.526 -10.275 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.590 9.112 -9.040 1.00 0.67 H new ATOM 0 HD22 ASN A 65 5.083 7.521 -8.453 1.00 0.67 H new ATOM 976 N LEU A 66 1.194 3.763 -8.012 1.00 0.22 N ATOM 977 CA LEU A 66 1.044 2.355 -7.749 1.00 0.23 C ATOM 978 C LEU A 66 -0.362 1.918 -8.049 1.00 0.37 C ATOM 979 O LEU A 66 -0.619 1.104 -8.936 1.00 0.89 O ATOM 980 CB LEU A 66 1.438 2.046 -6.292 1.00 0.25 C ATOM 981 CG LEU A 66 2.791 2.612 -5.850 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.008 2.393 -4.384 1.00 0.41 C ATOM 983 CD2 LEU A 66 3.936 2.015 -6.633 1.00 0.31 C ATOM 0 H LEU A 66 0.955 4.364 -7.223 1.00 0.22 H new ATOM 0 HA LEU A 66 1.711 1.792 -8.402 1.00 0.23 H new ATOM 0 HB2 LEU A 66 0.664 2.439 -5.632 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.453 0.964 -6.158 1.00 0.25 H new ATOM 0 HG LEU A 66 2.768 3.683 -6.052 1.00 0.30 H new ATOM 0 HD11 LEU A 66 3.975 2.803 -4.094 1.00 0.41 H new ATOM 0 HD12 LEU A 66 2.219 2.891 -3.821 1.00 0.41 H new ATOM 0 HD13 LEU A 66 2.988 1.325 -4.169 1.00 0.41 H new ATOM 0 HD21 LEU A 66 4.876 2.444 -6.287 1.00 0.31 H new ATOM 0 HD22 LEU A 66 3.954 0.935 -6.485 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.805 2.234 -7.693 1.00 0.31 H new ATOM 995 N LYS A 67 -1.221 2.524 -7.337 1.00 0.26 N ATOM 996 CA LYS A 67 -2.713 2.336 -7.280 1.00 0.30 C ATOM 997 C LYS A 67 -3.198 0.908 -6.958 1.00 0.36 C ATOM 998 O LYS A 67 -4.275 0.725 -6.366 1.00 0.72 O ATOM 999 CB LYS A 67 -3.513 2.978 -8.451 1.00 0.45 C ATOM 1000 CG LYS A 67 -3.036 2.612 -9.837 1.00 1.06 C ATOM 1001 CD LYS A 67 -4.032 2.970 -10.937 1.00 1.55 C ATOM 1002 CE LYS A 67 -5.304 2.127 -10.864 1.00 1.97 C ATOM 1003 NZ LYS A 67 -6.221 2.409 -11.995 1.00 2.81 N ATOM 0 H LYS A 67 -0.923 3.254 -6.690 1.00 0.26 H new ATOM 0 HA LYS A 67 -2.961 2.926 -6.398 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.559 2.687 -8.356 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.472 4.062 -8.345 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -2.092 3.119 -10.034 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.836 1.541 -9.873 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -4.293 4.025 -10.858 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -3.561 2.830 -11.910 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -5.039 1.070 -10.866 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -5.817 2.325 -9.923 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -7.072 1.817 -11.908 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -6.494 3.412 -11.978 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -5.741 2.196 -12.893 1.00 2.81 H new ATOM 1017 N THR A 68 -2.453 -0.082 -7.340 1.00 0.21 N ATOM 1018 CA THR A 68 -2.805 -1.430 -7.015 1.00 0.19 C ATOM 1019 C THR A 68 -1.978 -1.889 -5.857 1.00 0.18 C ATOM 1020 O THR A 68 -1.052 -1.183 -5.423 1.00 0.25 O ATOM 1021 CB THR A 68 -2.585 -2.415 -8.177 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.208 -2.424 -8.550 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.429 -2.053 -9.360 1.00 0.22 C ATOM 0 H THR A 68 -1.593 0.018 -7.880 1.00 0.21 H new ATOM 0 HA THR A 68 -3.869 -1.425 -6.780 1.00 0.19 H new ATOM 0 HB THR A 68 -2.879 -3.409 -7.840 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.073 -3.054 -9.289 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.252 -2.766 -10.165 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.481 -2.078 -9.077 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.168 -1.051 -9.700 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.270 -3.062 -5.370 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.470 -3.627 -4.334 1.00 0.14 C ATOM 1033 C VAL A 69 -0.134 -4.066 -4.899 1.00 0.16 C ATOM 1034 O VAL A 69 0.913 -3.715 -4.374 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.133 -4.835 -3.689 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.308 -5.236 -2.512 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.559 -4.531 -3.266 1.00 0.15 C ATOM 0 H VAL A 69 -3.054 -3.639 -5.676 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.340 -2.855 -3.575 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.188 -5.649 -4.411 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.760 -6.102 -2.029 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.301 -5.490 -2.843 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.259 -4.409 -1.803 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.000 -5.417 -2.810 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.558 -3.714 -2.545 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.144 -4.244 -4.140 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.178 -4.849 -5.947 1.00 0.17 N ATOM 1048 CA GLY A 70 1.021 -5.381 -6.530 1.00 0.20 C ATOM 1049 C GLY A 70 1.952 -4.357 -7.114 1.00 0.16 C ATOM 1050 O GLY A 70 3.137 -4.600 -7.184 1.00 0.17 O ATOM 0 H GLY A 70 -1.039 -5.132 -6.415 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.558 -5.945 -5.768 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.744 -6.087 -7.313 1.00 0.20 H new ATOM 1054 N ASP A 71 1.444 -3.205 -7.510 1.00 0.15 N ATOM 1055 CA ASP A 71 2.331 -2.159 -8.030 1.00 0.16 C ATOM 1056 C ASP A 71 3.132 -1.614 -6.879 1.00 0.14 C ATOM 1057 O ASP A 71 4.342 -1.371 -6.981 1.00 0.15 O ATOM 1058 CB ASP A 71 1.552 -1.024 -8.600 1.00 0.21 C ATOM 1059 CG ASP A 71 2.323 -0.247 -9.645 1.00 0.31 C ATOM 1060 OD1 ASP A 71 3.195 0.576 -9.258 1.00 0.46 O ATOM 1061 OD2 ASP A 71 2.077 -0.398 -10.844 1.00 0.62 O ATOM 0 H ASP A 71 0.453 -2.965 -7.487 1.00 0.15 H new ATOM 0 HA ASP A 71 2.959 -2.593 -8.808 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.633 -1.407 -9.044 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.260 -0.350 -7.795 1.00 0.21 H new ATOM 1066 N ALA A 72 2.439 -1.457 -5.765 1.00 0.15 N ATOM 1067 CA ALA A 72 3.036 -1.012 -4.530 1.00 0.16 C ATOM 1068 C ALA A 72 4.045 -2.017 -4.118 1.00 0.15 C ATOM 1069 O ALA A 72 5.195 -1.696 -3.918 1.00 0.17 O ATOM 1070 CB ALA A 72 1.979 -0.896 -3.464 1.00 0.21 C ATOM 0 H ALA A 72 1.437 -1.638 -5.697 1.00 0.15 H new ATOM 0 HA ALA A 72 3.503 -0.037 -4.669 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.436 -0.559 -2.533 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.223 -0.176 -3.778 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.512 -1.868 -3.308 1.00 0.21 H new ATOM 1076 N THR A 73 3.609 -3.251 -4.085 1.00 0.14 N ATOM 1077 CA THR A 73 4.422 -4.377 -3.722 1.00 0.16 C ATOM 1078 C THR A 73 5.657 -4.471 -4.628 1.00 0.18 C ATOM 1079 O THR A 73 6.722 -4.813 -4.176 1.00 0.28 O ATOM 1080 CB THR A 73 3.576 -5.667 -3.807 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.405 -5.503 -2.991 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.343 -6.870 -3.307 1.00 0.19 C ATOM 0 H THR A 73 2.649 -3.504 -4.318 1.00 0.14 H new ATOM 0 HA THR A 73 4.774 -4.250 -2.698 1.00 0.16 H new ATOM 0 HB THR A 73 3.313 -5.835 -4.851 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.737 -4.978 -3.479 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.716 -7.758 -3.382 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.240 -7.007 -3.911 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.627 -6.714 -2.266 1.00 0.19 H new ATOM 1090 N LYS A 74 5.508 -4.058 -5.871 1.00 0.15 N ATOM 1091 CA LYS A 74 6.569 -4.107 -6.844 1.00 0.18 C ATOM 1092 C LYS A 74 7.635 -3.122 -6.437 1.00 0.18 C ATOM 1093 O LYS A 74 8.792 -3.474 -6.279 1.00 0.26 O ATOM 1094 CB LYS A 74 6.011 -3.727 -8.221 1.00 0.23 C ATOM 1095 CG LYS A 74 6.916 -4.046 -9.394 1.00 0.39 C ATOM 1096 CD LYS A 74 7.121 -5.546 -9.518 1.00 1.21 C ATOM 1097 CE LYS A 74 5.788 -6.283 -9.634 1.00 1.65 C ATOM 1098 NZ LYS A 74 5.985 -7.737 -9.754 1.00 2.01 N ATOM 0 H LYS A 74 4.635 -3.675 -6.233 1.00 0.15 H new ATOM 0 HA LYS A 74 6.991 -5.111 -6.895 1.00 0.18 H new ATOM 0 HB2 LYS A 74 5.061 -4.242 -8.365 1.00 0.23 H new ATOM 0 HB3 LYS A 74 5.798 -2.658 -8.227 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.480 -3.656 -10.314 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.878 -3.551 -9.263 1.00 0.39 H new ATOM 0 HD2 LYS A 74 7.734 -5.760 -10.394 1.00 1.21 H new ATOM 0 HD3 LYS A 74 7.667 -5.913 -8.649 1.00 1.21 H new ATOM 0 HE2 LYS A 74 5.175 -6.069 -8.759 1.00 1.65 H new ATOM 0 HE3 LYS A 74 5.242 -5.916 -10.503 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 5.061 -8.207 -9.831 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 6.549 -7.942 -10.603 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 6.484 -8.090 -8.913 1.00 2.01 H new ATOM 1112 N TYR A 75 7.195 -1.906 -6.196 1.00 0.15 N ATOM 1113 CA TYR A 75 8.043 -0.813 -5.825 1.00 0.16 C ATOM 1114 C TYR A 75 8.700 -1.066 -4.470 1.00 0.16 C ATOM 1115 O TYR A 75 9.909 -0.889 -4.297 1.00 0.18 O ATOM 1116 CB TYR A 75 7.186 0.452 -5.771 1.00 0.22 C ATOM 1117 CG TYR A 75 7.939 1.678 -5.382 1.00 0.26 C ATOM 1118 CD1 TYR A 75 9.017 2.133 -6.125 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.558 2.394 -4.281 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.688 3.274 -5.760 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.217 3.525 -3.911 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.378 3.918 -4.676 1.00 0.44 C ATOM 1123 OH TYR A 75 9.950 5.105 -4.267 1.00 0.50 O ATOM 0 H TYR A 75 6.209 -1.652 -6.257 1.00 0.15 H new ATOM 0 HA TYR A 75 8.841 -0.701 -6.559 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.731 0.612 -6.748 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.372 0.297 -5.062 1.00 0.22 H new ATOM 0 HD1 TYR A 75 9.332 1.584 -7.000 1.00 0.49 H new ATOM 0 HD2 TYR A 75 6.717 2.055 -3.694 1.00 0.32 H new ATOM 0 HE1 TYR A 75 10.488 3.642 -6.386 1.00 0.56 H new ATOM 0 HE2 TYR A 75 7.882 4.113 -3.069 1.00 0.37 H new ATOM 0 HH TYR A 75 9.546 5.388 -3.420 1.00 0.50 H new ATOM 1133 N ILE A 76 7.895 -1.493 -3.538 1.00 0.16 N ATOM 1134 CA ILE A 76 8.312 -1.742 -2.185 1.00 0.18 C ATOM 1135 C ILE A 76 9.295 -2.923 -2.117 1.00 0.21 C ATOM 1136 O ILE A 76 10.323 -2.825 -1.473 1.00 0.32 O ATOM 1137 CB ILE A 76 7.068 -1.986 -1.278 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.175 -0.738 -1.301 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.480 -2.305 0.152 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.843 -0.894 -0.599 1.00 0.21 C ATOM 0 H ILE A 76 6.906 -1.682 -3.701 1.00 0.16 H new ATOM 0 HA ILE A 76 8.838 -0.862 -1.816 1.00 0.18 H new ATOM 0 HB ILE A 76 6.518 -2.844 -1.665 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.717 0.088 -0.840 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.992 -0.459 -2.339 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.590 -2.470 0.759 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.097 -3.204 0.161 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.049 -1.470 0.562 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.284 0.039 -0.669 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.274 -1.694 -1.072 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.011 -1.139 0.450 1.00 0.21 H new ATOM 1152 N LEU A 77 8.980 -4.020 -2.800 1.00 0.19 N ATOM 1153 CA LEU A 77 9.823 -5.216 -2.769 1.00 0.23 C ATOM 1154 C LEU A 77 11.153 -4.940 -3.459 1.00 0.29 C ATOM 1155 O LEU A 77 12.215 -5.306 -2.969 1.00 0.34 O ATOM 1156 CB LEU A 77 9.141 -6.374 -3.492 1.00 0.23 C ATOM 1157 CG LEU A 77 9.847 -7.724 -3.442 1.00 0.34 C ATOM 1158 CD1 LEU A 77 10.012 -8.185 -2.014 1.00 0.92 C ATOM 1159 CD2 LEU A 77 9.073 -8.749 -4.242 1.00 0.87 C ATOM 0 H LEU A 77 8.147 -4.108 -3.382 1.00 0.19 H new ATOM 0 HA LEU A 77 9.988 -5.480 -1.724 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.143 -6.497 -3.072 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.015 -6.095 -4.538 1.00 0.23 H new ATOM 0 HG LEU A 77 10.838 -7.613 -3.882 1.00 0.34 H new ATOM 0 HD11 LEU A 77 10.518 -9.150 -1.999 1.00 0.92 H new ATOM 0 HD12 LEU A 77 10.606 -7.456 -1.463 1.00 0.92 H new ATOM 0 HD13 LEU A 77 9.032 -8.282 -1.547 1.00 0.92 H new ATOM 0 HD21 LEU A 77 9.588 -9.709 -4.198 1.00 0.87 H new ATOM 0 HD22 LEU A 77 8.071 -8.855 -3.825 1.00 0.87 H new ATOM 0 HD23 LEU A 77 9.002 -8.422 -5.279 1.00 0.87 H new ATOM 1171 N ASP A 78 11.076 -4.288 -4.600 1.00 0.33 N ATOM 1172 CA ASP A 78 12.253 -3.939 -5.404 1.00 0.41 C ATOM 1173 C ASP A 78 13.211 -3.055 -4.624 1.00 0.45 C ATOM 1174 O ASP A 78 14.422 -3.179 -4.724 1.00 0.53 O ATOM 1175 CB ASP A 78 11.801 -3.212 -6.665 1.00 0.43 C ATOM 1176 CG ASP A 78 12.936 -2.679 -7.502 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.452 -3.418 -8.364 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.309 -1.504 -7.341 1.00 0.54 O ATOM 0 H ASP A 78 10.194 -3.978 -5.008 1.00 0.33 H new ATOM 0 HA ASP A 78 12.777 -4.858 -5.666 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.204 -3.893 -7.271 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.151 -2.384 -6.382 1.00 0.43 H new ATOM 1183 N HIS A 79 12.652 -2.201 -3.816 1.00 0.41 N ATOM 1184 CA HIS A 79 13.412 -1.241 -3.055 1.00 0.47 C ATOM 1185 C HIS A 79 13.667 -1.675 -1.610 1.00 0.52 C ATOM 1186 O HIS A 79 14.210 -0.896 -0.836 1.00 0.74 O ATOM 1187 CB HIS A 79 12.752 0.130 -3.096 1.00 0.47 C ATOM 1188 CG HIS A 79 13.098 0.983 -4.279 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.950 2.047 -4.182 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.676 0.965 -5.564 1.00 0.53 C ATOM 1191 CE1 HIS A 79 14.050 2.647 -5.335 1.00 0.79 C ATOM 1192 NE2 HIS A 79 13.288 2.022 -6.201 1.00 0.67 N ATOM 0 H HIS A 79 11.645 -2.148 -3.663 1.00 0.41 H new ATOM 0 HA HIS A 79 14.389 -1.181 -3.534 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.671 -0.007 -3.074 1.00 0.47 H new ATOM 0 HB3 HIS A 79 13.024 0.671 -2.189 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.990 0.257 -6.006 1.00 0.53 H new ATOM 0 HE1 HIS A 79 14.659 3.514 -5.543 1.00 0.79 H new ATOM 0 HE2 HIS A 79 13.169 2.276 -7.182 1.00 0.67 H new ATOM 1201 N GLN A 80 13.269 -2.910 -1.260 1.00 0.47 N ATOM 1202 CA GLN A 80 13.414 -3.460 0.115 1.00 0.52 C ATOM 1203 C GLN A 80 14.772 -3.180 0.752 1.00 0.62 C ATOM 1204 O GLN A 80 15.820 -3.612 0.242 1.00 0.89 O ATOM 1205 CB GLN A 80 13.151 -4.969 0.150 1.00 0.64 C ATOM 1206 CG GLN A 80 11.697 -5.365 0.154 1.00 0.53 C ATOM 1207 CD GLN A 80 10.947 -4.806 1.331 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.498 -4.589 2.402 1.00 1.07 O ATOM 1209 NE2 GLN A 80 9.688 -4.638 1.171 1.00 0.53 N ATOM 0 H GLN A 80 12.837 -3.561 -1.916 1.00 0.47 H new ATOM 0 HA GLN A 80 12.660 -2.936 0.702 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.634 -5.426 -0.714 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.627 -5.384 1.038 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.228 -5.020 -0.768 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.621 -6.452 0.163 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.259 -4.828 0.265 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.114 -4.314 1.949 1.00 0.53 H new ATOM 1218 N ALA A 81 14.735 -2.498 1.867 1.00 0.73 N ATOM 1219 CA ALA A 81 15.904 -2.113 2.599 1.00 0.89 C ATOM 1220 C ALA A 81 15.841 -2.737 3.973 1.00 1.93 C ATOM 1221 O ALA A 81 16.752 -3.517 4.336 1.00 2.48 O ATOM 1222 CB ALA A 81 15.988 -0.596 2.704 1.00 1.57 C ATOM 1223 OXT ALA A 81 14.848 -2.518 4.679 1.00 2.75 O ATOM 0 H ALA A 81 13.865 -2.189 2.299 1.00 0.73 H new ATOM 0 HA ALA A 81 16.796 -2.462 2.079 1.00 0.89 H new ATOM 0 HB1 ALA A 81 16.882 -0.319 3.263 1.00 1.57 H new ATOM 0 HB2 ALA A 81 16.037 -0.164 1.704 1.00 1.57 H new ATOM 0 HB3 ALA A 81 15.106 -0.218 3.220 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.427 10.187 -2.410 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.554 11.146 -2.210 1.00 1.13 O HETATM 1232 O23 SXH A 101 -8.092 9.798 -3.795 1.00 1.10 O HETATM 1233 O27 SXH A 101 -7.139 10.864 -1.736 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.859 10.116 -1.672 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.691 10.979 -1.154 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.419 12.046 -2.174 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.087 11.646 0.163 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.389 10.063 -0.911 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.615 9.189 0.160 1.00 1.96 O HETATM 1240 C34 SXH A 101 -3.148 9.156 -2.075 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.497 7.971 -1.987 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.580 9.656 -3.118 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.293 8.903 -4.316 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.391 9.094 -5.373 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.617 8.186 -5.237 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.685 8.475 -5.796 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.464 7.109 -4.496 1.00 0.55 N HETATM 1248 C42 SXH A 101 -5.505 6.156 -4.230 1.00 0.93 C HETATM 1249 C43 SXH A 101 -5.025 4.960 -3.421 1.00 0.65 C HETATM 1250 S1 SXH A 101 -4.149 3.812 -4.396 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.546 4.447 -4.167 1.00 0.81 C HETATM 1252 O1 SXH A 101 -2.284 5.640 -4.082 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.459 3.403 -3.932 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.951 2.031 -3.545 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.849 1.186 -2.917 1.00 0.62 C HETATM 1256 C5 SXH A 101 -0.474 1.715 -1.542 1.00 0.60 C HETATM 1257 C6 SXH A 101 0.591 0.875 -0.907 1.00 0.67 C HETATM 0 HO33 SXH A 101 -4.560 8.928 0.176 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.546 6.940 -4.084 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.318 10.641 -3.096 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.386 5.306 -2.609 1.00 0.65 H new HETATM 0 H42A SXH A 101 -6.314 6.651 -3.692 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.725 10.131 -5.338 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.333 9.218 -4.725 1.00 1.02 H new HETATM 0 H31B SXH A 101 -5.960 12.279 0.002 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.325 10.880 0.901 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.153 11.582 -3.124 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.311 12.658 -2.307 1.00 1.22 H new HETATM 0 H28A SXH A 101 -5.981 9.250 -1.022 1.00 0.52 H new HETATM 0 H6B SXH A 101 0.231 -0.148 -0.798 1.00 0.67 H new HETATM 0 H6A SXH A 101 1.482 0.881 -1.535 1.00 0.67 H new HETATM 0 H6 SXH A 101 0.837 1.280 0.075 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.125 2.744 -1.629 1.00 0.60 H new HETATM 0 H5 SXH A 101 -1.357 1.731 -0.903 1.00 0.60 H new HETATM 0 H4A SXH A 101 -1.182 0.151 -2.834 1.00 0.62 H new HETATM 0 H43 SXH A 101 -5.882 4.466 -2.964 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.919 5.805 -5.175 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.029 1.188 -3.563 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.779 2.127 -2.843 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.952 8.934 -6.358 1.00 1.13 H new HETATM 0 H37 SXH A 101 -2.202 7.845 -4.070 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.556 10.745 -0.741 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.259 12.255 0.526 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.595 12.673 -1.833 1.00 1.22 H new HETATM 0 H3 SXH A 101 -2.339 1.523 -4.428 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.863 3.314 -4.840 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.614 9.738 -2.664 1.00 0.52 H new HETATM 0 H2 SXH A 101 -0.794 3.766 -3.148 1.00 0.61 H new