USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 599 hydrogens (0 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 Set 1.1: A 33 THR OG1 : rot 61:sc= 0.0331 USER MOD Set 1.2: A 43 MET CE :methyl -139:sc= -5.8! (180deg=-7.2!) USER MOD Single : A 3 THR OG1 : rot 22:sc= 0.275 USER MOD Single : A 4 GLN : amide:sc= -1.05 K(o=-1.1,f=-0.28) USER MOD Single : A 16 ASN : amide:sc= 0.66 K(o=0.66,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= -1.69! (180deg=-1.98!) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 1.22 (180deg=1.18) USER MOD Single : A 31 SER OG : rot 180:sc= -0.876 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.583 USER MOD Single : A 57 LYS NZ :NH3+ -119:sc= -0.444 (180deg=-2.29!) USER MOD Single : A 64 LYS NZ :NH3+ -151:sc= 0.121 (180deg=-0.0133) USER MOD Single : A 65 ASN : amide:sc= 1.13 K(o=1.1,f=-0.025) USER MOD Single : A 67 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0304) USER MOD Single : A 68 THR OG1 : rot -69:sc= 2.29 USER MOD Single : A 73 THR OG1 : rot 92:sc= 1.25 USER MOD Single : A 74 LYS NZ :NH3+ -170:sc=-0.00845 (180deg=-0.107) 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=-0.008) USER MOD Single : A 80 GLN : amide:sc= -3.34! K(o=-3.3!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 23 N THR A 3 -12.582 -7.404 -0.073 1.00 0.54 N ATOM 24 CA THR A 3 -11.909 -8.480 0.573 1.00 0.48 C ATOM 25 C THR A 3 -10.474 -8.031 0.877 1.00 0.39 C ATOM 26 O THR A 3 -9.747 -7.690 -0.039 1.00 0.37 O ATOM 27 CB THR A 3 -11.893 -9.680 -0.370 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.241 -9.923 -0.853 1.00 1.05 O ATOM 29 CG2 THR A 3 -11.401 -10.900 0.363 1.00 0.94 C ATOM 0 HA THR A 3 -12.411 -8.758 1.500 1.00 0.48 H new ATOM 0 HB THR A 3 -11.228 -9.472 -1.209 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.772 -9.104 -0.765 1.00 1.05 H new ATOM 0 HG21 THR A 3 -11.392 -11.753 -0.315 1.00 0.94 H new ATOM 0 HG22 THR A 3 -10.392 -10.720 0.733 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.063 -11.111 1.203 1.00 0.94 H new ATOM 37 N GLN A 4 -10.100 -7.987 2.161 1.00 0.39 N ATOM 38 CA GLN A 4 -8.756 -7.536 2.603 1.00 0.34 C ATOM 39 C GLN A 4 -7.621 -8.212 1.833 1.00 0.27 C ATOM 40 O GLN A 4 -6.629 -7.574 1.496 1.00 0.25 O ATOM 41 CB GLN A 4 -8.557 -7.750 4.104 1.00 0.47 C ATOM 42 CG GLN A 4 -9.489 -6.923 4.968 1.00 0.63 C ATOM 43 CD GLN A 4 -9.276 -7.113 6.463 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.212 -6.989 7.252 1.00 1.25 O ATOM 45 NE2 GLN A 4 -8.061 -7.401 6.869 1.00 1.20 N ATOM 0 H GLN A 4 -10.713 -8.261 2.929 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.717 -6.469 2.386 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -8.704 -8.805 4.334 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.526 -7.508 4.363 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.356 -5.869 4.723 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.519 -7.180 4.722 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -7.306 -7.497 6.190 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -7.872 -7.528 7.863 1.00 1.20 H new ATOM 54 N GLU A 5 -7.802 -9.479 1.522 1.00 0.33 N ATOM 55 CA GLU A 5 -6.804 -10.255 0.771 1.00 0.37 C ATOM 56 C GLU A 5 -6.629 -9.699 -0.633 1.00 0.30 C ATOM 57 O GLU A 5 -5.530 -9.705 -1.177 1.00 0.32 O ATOM 58 CB GLU A 5 -7.199 -11.720 0.681 1.00 0.56 C ATOM 59 CG GLU A 5 -7.305 -12.430 2.009 1.00 0.85 C ATOM 60 CD GLU A 5 -7.642 -13.880 1.835 1.00 1.42 C ATOM 61 OE1 GLU A 5 -6.721 -14.707 1.681 1.00 2.30 O ATOM 62 OE2 GLU A 5 -8.838 -14.227 1.858 1.00 1.67 O ATOM 0 H GLU A 5 -8.636 -10.009 1.775 1.00 0.33 H new ATOM 0 HA GLU A 5 -5.861 -10.174 1.312 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.158 -11.792 0.169 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.468 -12.242 0.063 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -6.362 -12.337 2.548 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.069 -11.949 2.619 1.00 0.85 H new ATOM 69 N GLU A 6 -7.715 -9.196 -1.191 1.00 0.31 N ATOM 70 CA GLU A 6 -7.718 -8.621 -2.524 1.00 0.34 C ATOM 71 C GLU A 6 -6.999 -7.289 -2.490 1.00 0.25 C ATOM 72 O GLU A 6 -6.245 -6.952 -3.398 1.00 0.27 O ATOM 73 CB GLU A 6 -9.159 -8.431 -3.025 1.00 0.47 C ATOM 74 CG GLU A 6 -9.263 -7.829 -4.412 1.00 0.57 C ATOM 75 CD GLU A 6 -10.680 -7.521 -4.821 1.00 1.19 C ATOM 76 OE1 GLU A 6 -11.372 -8.410 -5.347 1.00 1.75 O ATOM 77 OE2 GLU A 6 -11.126 -6.362 -4.648 1.00 1.92 O ATOM 0 H GLU A 6 -8.625 -9.175 -0.730 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.206 -9.297 -3.208 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.662 -9.398 -3.023 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.694 -7.791 -2.323 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -8.674 -6.913 -4.448 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.825 -8.518 -5.134 1.00 0.57 H new ATOM 84 N ILE A 7 -7.211 -6.567 -1.410 1.00 0.21 N ATOM 85 CA ILE A 7 -6.605 -5.281 -1.193 1.00 0.19 C ATOM 86 C ILE A 7 -5.096 -5.467 -1.122 1.00 0.18 C ATOM 87 O ILE A 7 -4.348 -4.895 -1.900 1.00 0.21 O ATOM 88 CB ILE A 7 -7.101 -4.693 0.135 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.637 -4.756 0.205 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.603 -3.263 0.292 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.246 -4.110 1.428 1.00 0.29 C ATOM 0 H ILE A 7 -7.820 -6.867 -0.649 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.869 -4.604 -2.006 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.701 -5.285 0.958 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.047 -4.276 -0.684 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -8.945 -5.801 0.173 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -6.960 -2.855 1.237 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.513 -3.254 0.282 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.978 -2.655 -0.531 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.331 -4.205 1.387 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -8.872 -4.604 2.325 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -8.975 -3.055 1.455 1.00 0.29 H new ATOM 103 N VAL A 8 -4.670 -6.279 -0.191 1.00 0.18 N ATOM 104 CA VAL A 8 -3.274 -6.610 -0.016 1.00 0.20 C ATOM 105 C VAL A 8 -2.656 -7.151 -1.328 1.00 0.23 C ATOM 106 O VAL A 8 -1.541 -6.797 -1.677 1.00 0.26 O ATOM 107 CB VAL A 8 -3.118 -7.618 1.147 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.710 -8.162 1.223 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.474 -6.930 2.452 1.00 0.23 C ATOM 0 H VAL A 8 -5.289 -6.737 0.478 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.727 -5.703 0.239 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.790 -8.458 0.969 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.636 -8.867 2.051 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.466 -8.671 0.291 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.011 -7.341 1.382 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.366 -7.635 3.276 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -2.807 -6.082 2.610 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.505 -6.578 2.408 1.00 0.23 H new ATOM 119 N ALA A 9 -3.418 -7.952 -2.072 1.00 0.24 N ATOM 120 CA ALA A 9 -2.958 -8.498 -3.351 1.00 0.28 C ATOM 121 C ALA A 9 -2.789 -7.387 -4.388 1.00 0.26 C ATOM 122 O ALA A 9 -1.818 -7.379 -5.146 1.00 0.29 O ATOM 123 CB ALA A 9 -3.915 -9.553 -3.871 1.00 0.32 C ATOM 0 H ALA A 9 -4.361 -8.239 -1.810 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.989 -8.967 -3.179 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.548 -9.940 -4.821 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.985 -10.367 -3.150 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.901 -9.111 -4.016 1.00 0.32 H new ATOM 129 N GLY A 10 -3.738 -6.459 -4.414 1.00 0.24 N ATOM 130 CA GLY A 10 -3.659 -5.315 -5.294 1.00 0.25 C ATOM 131 C GLY A 10 -2.467 -4.463 -4.949 1.00 0.25 C ATOM 132 O GLY A 10 -1.753 -3.999 -5.830 1.00 0.31 O ATOM 0 H GLY A 10 -4.573 -6.483 -3.829 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.586 -5.650 -6.329 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.571 -4.724 -5.213 1.00 0.25 H new ATOM 136 N LEU A 11 -2.244 -4.289 -3.654 1.00 0.21 N ATOM 137 CA LEU A 11 -1.102 -3.585 -3.142 1.00 0.22 C ATOM 138 C LEU A 11 0.175 -4.285 -3.563 1.00 0.23 C ATOM 139 O LEU A 11 1.104 -3.648 -4.029 1.00 0.26 O ATOM 140 CB LEU A 11 -1.182 -3.522 -1.619 1.00 0.22 C ATOM 141 CG LEU A 11 -2.235 -2.594 -1.026 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.272 -2.751 0.481 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.931 -1.151 -1.395 1.00 0.29 C ATOM 0 H LEU A 11 -2.867 -4.642 -2.928 1.00 0.21 H new ATOM 0 HA LEU A 11 -1.096 -2.573 -3.546 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.368 -4.529 -1.246 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.207 -3.216 -1.240 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.210 -2.860 -1.434 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -3.027 -2.084 0.898 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.519 -3.782 0.733 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.296 -2.499 0.897 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.691 -0.498 -0.965 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.952 -0.874 -1.005 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.933 -1.045 -2.480 1.00 0.29 H new ATOM 155 N ALA A 12 0.187 -5.598 -3.412 1.00 0.21 N ATOM 156 CA ALA A 12 1.316 -6.442 -3.757 1.00 0.22 C ATOM 157 C ALA A 12 1.721 -6.277 -5.214 1.00 0.23 C ATOM 158 O ALA A 12 2.908 -6.215 -5.515 1.00 0.24 O ATOM 159 CB ALA A 12 0.991 -7.881 -3.458 1.00 0.24 C ATOM 0 H ALA A 12 -0.607 -6.118 -3.037 1.00 0.21 H new ATOM 0 HA ALA A 12 2.165 -6.132 -3.148 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.843 -8.508 -3.720 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.772 -7.991 -2.396 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.123 -8.187 -4.042 1.00 0.24 H new ATOM 165 N GLU A 13 0.728 -6.196 -6.103 1.00 0.24 N ATOM 166 CA GLU A 13 0.971 -5.941 -7.549 1.00 0.28 C ATOM 167 C GLU A 13 1.798 -4.698 -7.704 1.00 0.25 C ATOM 168 O GLU A 13 2.849 -4.685 -8.352 1.00 0.33 O ATOM 169 CB GLU A 13 -0.349 -5.707 -8.292 1.00 0.44 C ATOM 170 CG GLU A 13 -1.311 -6.856 -8.272 1.00 0.53 C ATOM 171 CD GLU A 13 -0.908 -8.004 -9.175 1.00 1.02 C ATOM 172 OE1 GLU A 13 -0.051 -8.828 -8.798 1.00 1.46 O ATOM 173 OE2 GLU A 13 -1.474 -8.121 -10.284 1.00 1.23 O ATOM 0 H GLU A 13 -0.257 -6.302 -5.859 1.00 0.24 H new ATOM 0 HA GLU A 13 1.480 -6.812 -7.962 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.841 -4.836 -7.859 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.124 -5.462 -9.330 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.402 -7.224 -7.250 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -2.296 -6.499 -8.571 1.00 0.53 H new ATOM 180 N ILE A 14 1.325 -3.684 -7.059 1.00 0.23 N ATOM 181 CA ILE A 14 1.896 -2.382 -7.095 1.00 0.25 C ATOM 182 C ILE A 14 3.318 -2.394 -6.496 1.00 0.22 C ATOM 183 O ILE A 14 4.269 -1.877 -7.098 1.00 0.22 O ATOM 184 CB ILE A 14 0.978 -1.429 -6.322 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.386 -1.371 -7.014 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.592 -0.053 -6.211 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.447 -0.666 -6.223 1.00 0.41 C ATOM 0 H ILE A 14 0.496 -3.744 -6.468 1.00 0.23 H new ATOM 0 HA ILE A 14 1.985 -2.043 -8.127 1.00 0.25 H new ATOM 0 HB ILE A 14 0.847 -1.805 -5.307 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.272 -0.870 -7.975 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.719 -2.388 -7.222 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.919 0.602 -5.658 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.545 -0.121 -5.686 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.756 0.354 -7.209 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.382 -0.669 -6.784 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.593 -1.178 -5.272 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.139 0.363 -6.037 1.00 0.41 H new ATOM 199 N VAL A 15 3.443 -2.972 -5.315 1.00 0.21 N ATOM 200 CA VAL A 15 4.719 -3.089 -4.627 1.00 0.19 C ATOM 201 C VAL A 15 5.719 -3.846 -5.486 1.00 0.18 C ATOM 202 O VAL A 15 6.840 -3.408 -5.660 1.00 0.22 O ATOM 203 CB VAL A 15 4.571 -3.809 -3.259 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.922 -3.973 -2.567 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.629 -3.047 -2.361 1.00 0.29 C ATOM 0 H VAL A 15 2.659 -3.376 -4.802 1.00 0.21 H new ATOM 0 HA VAL A 15 5.081 -2.077 -4.446 1.00 0.19 H new ATOM 0 HB VAL A 15 4.162 -4.801 -3.452 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.783 -4.480 -1.612 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.585 -4.564 -3.199 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.364 -2.992 -2.395 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.537 -3.566 -1.407 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.019 -2.043 -2.192 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.649 -2.981 -2.834 1.00 0.29 H new ATOM 215 N ASN A 16 5.306 -4.951 -6.036 1.00 0.17 N ATOM 216 CA ASN A 16 6.194 -5.784 -6.831 1.00 0.19 C ATOM 217 C ASN A 16 6.649 -5.065 -8.085 1.00 0.22 C ATOM 218 O ASN A 16 7.783 -5.228 -8.535 1.00 0.27 O ATOM 219 CB ASN A 16 5.521 -7.086 -7.181 1.00 0.23 C ATOM 220 CG ASN A 16 6.505 -8.108 -7.701 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.658 -8.305 -8.905 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.217 -8.714 -6.796 1.00 0.29 N ATOM 0 H ASN A 16 4.354 -5.308 -5.954 1.00 0.17 H new ATOM 0 HA ASN A 16 7.079 -5.998 -6.231 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.018 -7.483 -6.299 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.753 -6.907 -7.933 1.00 0.23 H new ATOM 0 HD21 ASN A 16 7.935 -9.382 -7.075 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.057 -8.521 -5.807 1.00 0.29 H new ATOM 229 N GLU A 17 5.782 -4.245 -8.610 1.00 0.23 N ATOM 230 CA GLU A 17 6.087 -3.453 -9.769 1.00 0.29 C ATOM 231 C GLU A 17 7.111 -2.359 -9.426 1.00 0.30 C ATOM 232 O GLU A 17 8.197 -2.297 -10.003 1.00 0.44 O ATOM 233 CB GLU A 17 4.820 -2.788 -10.270 1.00 0.38 C ATOM 234 CG GLU A 17 5.031 -1.939 -11.490 1.00 0.63 C ATOM 235 CD GLU A 17 3.872 -1.048 -11.771 1.00 1.21 C ATOM 236 OE1 GLU A 17 2.846 -1.547 -12.269 1.00 1.48 O ATOM 237 OE2 GLU A 17 3.936 0.159 -11.476 1.00 2.00 O ATOM 0 H GLU A 17 4.840 -4.106 -8.245 1.00 0.23 H new ATOM 0 HA GLU A 17 6.505 -4.108 -10.534 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.081 -3.556 -10.495 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.405 -2.170 -9.474 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.927 -1.333 -11.357 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.207 -2.583 -12.351 1.00 0.63 H new ATOM 244 N ILE A 18 6.762 -1.527 -8.463 1.00 0.23 N ATOM 245 CA ILE A 18 7.540 -0.335 -8.156 1.00 0.25 C ATOM 246 C ILE A 18 8.734 -0.652 -7.239 1.00 0.25 C ATOM 247 O ILE A 18 9.871 -0.342 -7.572 1.00 0.28 O ATOM 248 CB ILE A 18 6.618 0.707 -7.475 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.393 0.972 -8.350 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.371 2.005 -7.277 1.00 0.28 C ATOM 251 CD1 ILE A 18 4.311 1.770 -7.679 1.00 0.28 C ATOM 0 H ILE A 18 5.939 -1.654 -7.874 1.00 0.23 H new ATOM 0 HA ILE A 18 7.940 0.063 -9.089 1.00 0.25 H new ATOM 0 HB ILE A 18 6.299 0.314 -6.509 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.711 1.499 -9.249 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.977 0.017 -8.671 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.718 2.735 -6.798 1.00 0.28 H new ATOM 0 HG22 ILE A 18 8.242 1.828 -6.646 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.696 2.389 -8.244 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.481 1.911 -8.371 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.960 1.237 -6.795 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.706 2.742 -7.383 1.00 0.28 H new ATOM 263 N ALA A 19 8.468 -1.295 -6.116 1.00 0.23 N ATOM 264 CA ALA A 19 9.500 -1.630 -5.136 1.00 0.26 C ATOM 265 C ALA A 19 10.324 -2.804 -5.622 1.00 0.26 C ATOM 266 O ALA A 19 11.523 -2.864 -5.405 1.00 0.34 O ATOM 267 CB ALA A 19 8.851 -2.014 -3.819 1.00 0.28 C ATOM 0 H ALA A 19 7.532 -1.602 -5.852 1.00 0.23 H new ATOM 0 HA ALA A 19 10.142 -0.759 -5.002 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.624 -2.263 -3.092 1.00 0.28 H new ATOM 0 HB2 ALA A 19 8.259 -1.178 -3.448 1.00 0.28 H new ATOM 0 HB3 ALA A 19 8.204 -2.878 -3.971 1.00 0.28 H new ATOM 273 N GLY A 20 9.657 -3.746 -6.269 1.00 0.23 N ATOM 274 CA GLY A 20 10.325 -4.937 -6.759 1.00 0.26 C ATOM 275 C GLY A 20 10.373 -6.020 -5.701 1.00 0.29 C ATOM 276 O GLY A 20 11.154 -6.960 -5.795 1.00 0.46 O ATOM 0 H GLY A 20 8.657 -3.708 -6.466 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.805 -5.311 -7.641 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.339 -4.685 -7.070 1.00 0.26 H new ATOM 280 N ILE A 21 9.526 -5.886 -4.707 1.00 0.27 N ATOM 281 CA ILE A 21 9.496 -6.809 -3.585 1.00 0.30 C ATOM 282 C ILE A 21 8.378 -7.839 -3.788 1.00 0.28 C ATOM 283 O ILE A 21 7.291 -7.468 -4.244 1.00 0.28 O ATOM 284 CB ILE A 21 9.273 -6.031 -2.239 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.381 -4.981 -2.027 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.189 -6.973 -1.034 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.790 -5.550 -2.001 1.00 0.42 C ATOM 0 H ILE A 21 8.837 -5.136 -4.649 1.00 0.27 H new ATOM 0 HA ILE A 21 10.454 -7.326 -3.532 1.00 0.30 H new ATOM 0 HB ILE A 21 8.313 -5.520 -2.319 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.317 -4.238 -2.822 1.00 0.37 H new ATOM 0 HG13 ILE A 21 10.196 -4.460 -1.088 1.00 0.37 H new ATOM 0 HG21 ILE A 21 9.034 -6.390 -0.126 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.356 -7.662 -1.169 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.117 -7.538 -0.949 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.506 -4.742 -1.848 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.876 -6.271 -1.188 1.00 0.42 H new ATOM 0 HD13 ILE A 21 12.000 -6.045 -2.949 1.00 0.42 H new ATOM 299 N PRO A 22 8.680 -9.155 -3.548 1.00 0.31 N ATOM 300 CA PRO A 22 7.737 -10.276 -3.577 1.00 0.34 C ATOM 301 C PRO A 22 6.319 -9.925 -3.229 1.00 0.30 C ATOM 302 O PRO A 22 6.032 -9.393 -2.144 1.00 0.28 O ATOM 303 CB PRO A 22 8.320 -11.239 -2.528 1.00 0.39 C ATOM 304 CG PRO A 22 9.728 -10.764 -2.275 1.00 0.41 C ATOM 305 CD PRO A 22 10.009 -9.677 -3.278 1.00 0.36 C ATOM 0 HA PRO A 22 7.652 -10.679 -4.586 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.731 -11.222 -1.611 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.313 -12.266 -2.893 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.831 -10.387 -1.258 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.438 -11.584 -2.385 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.672 -8.912 -2.874 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.484 -10.067 -4.178 1.00 0.36 H new ATOM 313 N VAL A 23 5.441 -10.253 -4.164 1.00 0.31 N ATOM 314 CA VAL A 23 4.002 -10.078 -4.038 1.00 0.29 C ATOM 315 C VAL A 23 3.547 -10.694 -2.730 1.00 0.29 C ATOM 316 O VAL A 23 2.853 -10.077 -1.935 1.00 0.42 O ATOM 317 CB VAL A 23 3.293 -10.818 -5.220 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.779 -10.820 -5.069 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.675 -10.189 -6.543 1.00 0.41 C ATOM 0 H VAL A 23 5.718 -10.660 -5.057 1.00 0.31 H new ATOM 0 HA VAL A 23 3.752 -9.017 -4.060 1.00 0.29 H new ATOM 0 HB VAL A 23 3.631 -11.854 -5.198 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.330 -11.345 -5.912 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.507 -11.324 -4.142 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.414 -9.793 -5.045 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.173 -10.716 -7.355 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.373 -9.142 -6.549 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.754 -10.256 -6.680 1.00 0.41 H new ATOM 329 N GLU A 24 4.002 -11.891 -2.498 1.00 0.31 N ATOM 330 CA GLU A 24 3.611 -12.636 -1.356 1.00 0.36 C ATOM 331 C GLU A 24 4.332 -12.246 -0.078 1.00 0.35 C ATOM 332 O GLU A 24 4.025 -12.774 1.010 1.00 0.48 O ATOM 333 CB GLU A 24 3.661 -14.123 -1.593 1.00 0.55 C ATOM 334 CG GLU A 24 2.673 -14.607 -2.624 1.00 1.41 C ATOM 335 CD GLU A 24 2.720 -16.087 -2.778 1.00 1.82 C ATOM 336 OE1 GLU A 24 2.143 -16.799 -1.940 1.00 2.34 O ATOM 337 OE2 GLU A 24 3.306 -16.573 -3.759 1.00 2.01 O ATOM 0 H GLU A 24 4.661 -12.375 -3.108 1.00 0.31 H new ATOM 0 HA GLU A 24 2.568 -12.363 -1.195 1.00 0.36 H new ATOM 0 HB2 GLU A 24 4.667 -14.398 -1.910 1.00 0.55 H new ATOM 0 HB3 GLU A 24 3.472 -14.638 -0.651 1.00 0.55 H new ATOM 0 HG2 GLU A 24 1.667 -14.303 -2.335 1.00 1.41 H new ATOM 0 HG3 GLU A 24 2.886 -14.134 -3.583 1.00 1.41 H new ATOM 344 N ASP A 25 5.275 -11.338 -0.156 1.00 0.30 N ATOM 345 CA ASP A 25 5.895 -10.900 1.064 1.00 0.32 C ATOM 346 C ASP A 25 5.089 -9.760 1.627 1.00 0.29 C ATOM 347 O ASP A 25 5.174 -9.431 2.800 1.00 0.32 O ATOM 348 CB ASP A 25 7.370 -10.551 0.931 1.00 0.38 C ATOM 349 CG ASP A 25 8.004 -10.427 2.301 1.00 0.46 C ATOM 350 OD1 ASP A 25 7.827 -11.317 3.149 1.00 0.69 O ATOM 351 OD2 ASP A 25 8.737 -9.418 2.534 1.00 0.53 O ATOM 0 H ASP A 25 5.617 -10.905 -1.014 1.00 0.30 H new ATOM 0 HA ASP A 25 5.892 -11.741 1.758 1.00 0.32 H new ATOM 0 HB2 ASP A 25 7.883 -11.320 0.353 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.482 -9.615 0.384 1.00 0.38 H new ATOM 356 N VAL A 26 4.263 -9.209 0.775 1.00 0.27 N ATOM 357 CA VAL A 26 3.296 -8.212 1.120 1.00 0.27 C ATOM 358 C VAL A 26 2.158 -8.895 1.910 1.00 0.29 C ATOM 359 O VAL A 26 1.223 -9.475 1.367 1.00 0.37 O ATOM 360 CB VAL A 26 2.815 -7.487 -0.178 1.00 0.29 C ATOM 361 CG1 VAL A 26 1.526 -6.727 0.019 1.00 0.40 C ATOM 362 CG2 VAL A 26 3.897 -6.518 -0.625 1.00 0.38 C ATOM 0 H VAL A 26 4.249 -9.456 -0.215 1.00 0.27 H new ATOM 0 HA VAL A 26 3.719 -7.439 1.762 1.00 0.27 H new ATOM 0 HB VAL A 26 2.628 -8.252 -0.932 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.242 -6.244 -0.916 1.00 0.40 H new ATOM 0 HG12 VAL A 26 0.740 -7.417 0.325 1.00 0.40 H new ATOM 0 HG13 VAL A 26 1.664 -5.970 0.791 1.00 0.40 H new ATOM 0 HG21 VAL A 26 3.574 -6.005 -1.531 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.078 -5.786 0.162 1.00 0.38 H new ATOM 0 HG23 VAL A 26 4.816 -7.067 -0.827 1.00 0.38 H new ATOM 372 N LYS A 27 2.414 -8.990 3.184 1.00 0.33 N ATOM 373 CA LYS A 27 1.524 -9.568 4.170 1.00 0.38 C ATOM 374 C LYS A 27 0.763 -8.428 4.826 1.00 0.43 C ATOM 375 O LYS A 27 0.242 -7.585 4.126 1.00 0.98 O ATOM 376 CB LYS A 27 2.402 -10.333 5.160 1.00 0.57 C ATOM 377 CG LYS A 27 3.180 -11.465 4.500 1.00 0.47 C ATOM 378 CD LYS A 27 4.228 -12.050 5.424 1.00 0.96 C ATOM 379 CE LYS A 27 4.937 -13.234 4.779 1.00 1.16 C ATOM 380 NZ LYS A 27 5.594 -12.893 3.495 1.00 1.67 N ATOM 0 H LYS A 27 3.287 -8.653 3.589 1.00 0.33 H new ATOM 0 HA LYS A 27 0.793 -10.257 3.746 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.102 -9.641 5.629 1.00 0.57 H new ATOM 0 HB3 LYS A 27 1.777 -10.741 5.954 1.00 0.57 H new ATOM 0 HG2 LYS A 27 2.488 -12.250 4.194 1.00 0.47 H new ATOM 0 HG3 LYS A 27 3.661 -11.094 3.595 1.00 0.47 H new ATOM 0 HD2 LYS A 27 4.958 -11.283 5.681 1.00 0.96 H new ATOM 0 HD3 LYS A 27 3.758 -12.368 6.355 1.00 0.96 H new ATOM 0 HE2 LYS A 27 5.685 -13.622 5.471 1.00 1.16 H new ATOM 0 HE3 LYS A 27 4.215 -14.033 4.609 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 6.115 -13.721 3.141 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 4.873 -12.614 2.799 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 6.256 -12.105 3.642 1.00 1.67 H new ATOM 394 N LEU A 28 0.646 -8.410 6.140 1.00 0.37 N ATOM 395 CA LEU A 28 0.035 -7.266 6.816 1.00 0.37 C ATOM 396 C LEU A 28 0.945 -6.659 7.886 1.00 0.41 C ATOM 397 O LEU A 28 0.775 -5.507 8.282 1.00 0.55 O ATOM 398 CB LEU A 28 -1.357 -7.556 7.380 1.00 0.51 C ATOM 399 CG LEU A 28 -2.537 -7.526 6.393 1.00 0.47 C ATOM 400 CD1 LEU A 28 -2.591 -8.741 5.492 1.00 1.08 C ATOM 401 CD2 LEU A 28 -3.836 -7.337 7.131 1.00 0.99 C ATOM 0 H LEU A 28 0.958 -9.159 6.758 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.098 -6.521 6.031 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.333 -8.540 7.848 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.559 -6.832 8.170 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.376 -6.672 5.735 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -3.445 -8.658 4.820 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -1.674 -8.801 4.906 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -2.693 -9.640 6.100 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -4.660 -7.318 6.418 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -3.980 -8.160 7.830 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -3.809 -6.395 7.680 1.00 0.99 H new ATOM 413 N ASP A 29 1.943 -7.409 8.298 1.00 0.41 N ATOM 414 CA ASP A 29 2.925 -6.972 9.332 1.00 0.51 C ATOM 415 C ASP A 29 4.074 -6.241 8.653 1.00 0.45 C ATOM 416 O ASP A 29 4.991 -5.703 9.272 1.00 0.63 O ATOM 417 CB ASP A 29 3.441 -8.212 10.111 1.00 0.66 C ATOM 418 CG ASP A 29 4.558 -7.919 11.106 1.00 1.43 C ATOM 419 OD1 ASP A 29 4.273 -7.332 12.172 1.00 1.81 O ATOM 420 OD2 ASP A 29 5.738 -8.236 10.826 1.00 2.11 O ATOM 0 H ASP A 29 2.119 -8.347 7.939 1.00 0.41 H new ATOM 0 HA ASP A 29 2.449 -6.294 10.040 1.00 0.51 H new ATOM 0 HB2 ASP A 29 2.605 -8.662 10.646 1.00 0.66 H new ATOM 0 HB3 ASP A 29 3.796 -8.953 9.394 1.00 0.66 H new ATOM 425 N LYS A 30 3.961 -6.174 7.371 1.00 0.31 N ATOM 426 CA LYS A 30 4.983 -5.613 6.546 1.00 0.30 C ATOM 427 C LYS A 30 4.868 -4.115 6.388 1.00 0.28 C ATOM 428 O LYS A 30 4.058 -3.605 5.606 1.00 0.35 O ATOM 429 CB LYS A 30 4.992 -6.291 5.198 1.00 0.33 C ATOM 430 CG LYS A 30 5.542 -7.694 5.225 1.00 0.37 C ATOM 431 CD LYS A 30 7.019 -7.669 5.540 1.00 0.38 C ATOM 432 CE LYS A 30 7.643 -9.050 5.495 1.00 0.48 C ATOM 433 NZ LYS A 30 9.094 -8.988 5.749 1.00 1.02 N ATOM 0 H LYS A 30 3.147 -6.511 6.857 1.00 0.31 H new ATOM 0 HA LYS A 30 5.931 -5.793 7.053 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.974 -6.317 4.808 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.583 -5.693 4.505 1.00 0.33 H new ATOM 0 HG2 LYS A 30 5.013 -8.285 5.972 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.376 -8.176 4.262 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.529 -7.020 4.828 1.00 0.38 H new ATOM 0 HD3 LYS A 30 7.169 -7.237 6.530 1.00 0.38 H new ATOM 0 HE2 LYS A 30 7.168 -9.691 6.238 1.00 0.48 H new ATOM 0 HE3 LYS A 30 7.461 -9.503 4.520 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 9.488 -9.950 5.746 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.553 -8.423 5.006 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 9.266 -8.547 6.675 1.00 1.02 H new ATOM 447 N SER A 31 5.612 -3.415 7.160 1.00 0.26 N ATOM 448 CA SER A 31 5.731 -2.029 6.996 1.00 0.28 C ATOM 449 C SER A 31 6.540 -1.788 5.714 1.00 0.43 C ATOM 450 O SER A 31 7.690 -2.212 5.643 1.00 1.05 O ATOM 451 CB SER A 31 6.470 -1.488 8.196 1.00 0.28 C ATOM 452 OG SER A 31 5.900 -1.978 9.410 1.00 1.16 O ATOM 0 H SER A 31 6.159 -3.799 7.930 1.00 0.26 H new ATOM 0 HA SER A 31 4.762 -1.536 6.916 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.520 -1.775 8.141 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.436 -0.399 8.188 1.00 0.28 H new ATOM 0 HG SER A 31 6.396 -1.616 10.174 1.00 1.16 H new ATOM 458 N PHE A 32 5.881 -1.246 4.682 1.00 0.26 N ATOM 459 CA PHE A 32 6.500 -0.881 3.380 1.00 0.25 C ATOM 460 C PHE A 32 7.983 -0.485 3.467 1.00 0.26 C ATOM 461 O PHE A 32 8.875 -1.342 3.322 1.00 0.32 O ATOM 462 CB PHE A 32 5.710 0.228 2.705 1.00 0.32 C ATOM 463 CG PHE A 32 4.397 -0.200 2.158 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.304 -0.802 0.922 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.250 0.000 2.888 1.00 0.26 C ATOM 466 CE1 PHE A 32 3.082 -1.201 0.427 1.00 0.36 C ATOM 467 CE2 PHE A 32 2.029 -0.395 2.394 1.00 0.28 C ATOM 468 CZ PHE A 32 1.964 -0.997 1.117 1.00 0.32 C ATOM 0 H PHE A 32 4.883 -1.041 4.719 1.00 0.26 H new ATOM 0 HA PHE A 32 6.465 -1.791 2.781 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.546 1.030 3.424 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.309 0.643 1.895 1.00 0.32 H new ATOM 0 HD1 PHE A 32 5.197 -0.962 0.336 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.308 0.471 3.858 1.00 0.26 H new ATOM 0 HE1 PHE A 32 3.031 -1.687 -0.536 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.131 -0.247 2.975 1.00 0.28 H new ATOM 0 HZ PHE A 32 1.010 -1.290 0.703 1.00 0.32 H new ATOM 478 N THR A 33 8.266 0.761 3.693 1.00 0.27 N ATOM 479 CA THR A 33 9.637 1.175 3.868 1.00 0.31 C ATOM 480 C THR A 33 10.150 0.956 5.288 1.00 0.33 C ATOM 481 O THR A 33 10.366 1.901 6.039 1.00 0.47 O ATOM 482 CB THR A 33 9.855 2.607 3.398 1.00 0.37 C ATOM 483 OG1 THR A 33 8.650 3.370 3.603 1.00 0.47 O ATOM 484 CG2 THR A 33 10.238 2.611 1.937 1.00 0.39 C ATOM 0 H THR A 33 7.576 1.509 3.761 1.00 0.27 H new ATOM 0 HA THR A 33 10.237 0.526 3.230 1.00 0.31 H new ATOM 0 HB THR A 33 10.662 3.061 3.972 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.428 3.380 4.557 1.00 0.47 H new ATOM 0 HG21 THR A 33 10.393 3.637 1.604 1.00 0.39 H new ATOM 0 HG22 THR A 33 11.158 2.042 1.800 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.440 2.156 1.350 1.00 0.39 H new ATOM 492 N ASP A 34 10.262 -0.315 5.660 1.00 0.34 N ATOM 493 CA ASP A 34 10.768 -0.723 6.968 1.00 0.39 C ATOM 494 C ASP A 34 11.013 -2.224 7.005 1.00 0.42 C ATOM 495 O ASP A 34 12.139 -2.673 7.197 1.00 0.57 O ATOM 496 CB ASP A 34 9.795 -0.326 8.086 1.00 0.43 C ATOM 497 CG ASP A 34 10.204 -0.842 9.455 1.00 0.59 C ATOM 498 OD1 ASP A 34 11.111 -0.256 10.084 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.609 -1.830 9.935 1.00 0.73 O ATOM 0 H ASP A 34 10.003 -1.097 5.059 1.00 0.34 H new ATOM 0 HA ASP A 34 11.713 -0.206 7.132 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.720 0.761 8.123 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.802 -0.706 7.845 1.00 0.43 H new ATOM 504 N ASP A 35 9.966 -2.990 6.782 1.00 0.36 N ATOM 505 CA ASP A 35 10.034 -4.457 6.873 1.00 0.43 C ATOM 506 C ASP A 35 10.118 -5.066 5.467 1.00 0.44 C ATOM 507 O ASP A 35 10.698 -6.128 5.262 1.00 0.58 O ATOM 508 CB ASP A 35 8.791 -4.991 7.597 1.00 0.48 C ATOM 509 CG ASP A 35 9.052 -6.264 8.388 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.013 -7.355 7.832 1.00 1.34 O ATOM 511 OD2 ASP A 35 9.271 -6.176 9.608 1.00 1.46 O ATOM 0 H ASP A 35 9.045 -2.630 6.534 1.00 0.36 H new ATOM 0 HA ASP A 35 10.925 -4.737 7.435 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.415 -4.223 8.273 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.007 -5.182 6.864 1.00 0.48 H new ATOM 516 N LEU A 36 9.505 -4.390 4.497 1.00 0.36 N ATOM 517 CA LEU A 36 9.599 -4.816 3.093 1.00 0.39 C ATOM 518 C LEU A 36 10.873 -4.282 2.490 1.00 0.46 C ATOM 519 O LEU A 36 11.639 -5.024 1.869 1.00 0.58 O ATOM 520 CB LEU A 36 8.410 -4.301 2.261 1.00 0.35 C ATOM 521 CG LEU A 36 7.051 -4.922 2.533 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.977 -4.174 1.762 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.056 -6.384 2.121 1.00 0.34 C ATOM 0 H LEU A 36 8.942 -3.553 4.650 1.00 0.36 H new ATOM 0 HA LEU A 36 9.589 -5.906 3.077 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.328 -3.226 2.419 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.645 -4.451 1.207 1.00 0.35 H new ATOM 0 HG LEU A 36 6.838 -4.854 3.600 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.005 -4.625 1.962 1.00 0.35 H new ATOM 0 HD12 LEU A 36 5.964 -3.130 2.076 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.190 -4.229 0.694 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.078 -6.821 2.320 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.279 -6.461 1.057 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.815 -6.920 2.691 1.00 0.34 H new ATOM 535 N ASP A 37 11.068 -2.977 2.689 1.00 0.41 N ATOM 536 CA ASP A 37 12.205 -2.205 2.195 1.00 0.52 C ATOM 537 C ASP A 37 12.019 -1.879 0.730 1.00 0.63 C ATOM 538 O ASP A 37 12.337 -2.662 -0.160 1.00 0.85 O ATOM 539 CB ASP A 37 13.578 -2.833 2.511 1.00 0.75 C ATOM 540 CG ASP A 37 14.728 -2.002 1.992 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.752 -0.787 2.237 1.00 1.02 O ATOM 542 OD2 ASP A 37 15.651 -2.565 1.355 1.00 1.14 O ATOM 0 H ASP A 37 10.410 -2.408 3.221 1.00 0.41 H new ATOM 0 HA ASP A 37 12.220 -1.267 2.749 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.679 -2.954 3.590 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.627 -3.830 2.073 1.00 0.75 H new ATOM 547 N VAL A 38 11.436 -0.730 0.506 1.00 0.56 N ATOM 548 CA VAL A 38 11.050 -0.284 -0.809 1.00 0.80 C ATOM 549 C VAL A 38 12.065 0.748 -1.337 1.00 0.70 C ATOM 550 O VAL A 38 13.116 0.385 -1.879 1.00 0.96 O ATOM 551 CB VAL A 38 9.574 0.302 -0.752 1.00 1.06 C ATOM 552 CG1 VAL A 38 9.091 0.859 -2.091 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.601 -0.770 -0.259 1.00 1.79 C ATOM 0 H VAL A 38 11.212 -0.065 1.246 1.00 0.56 H new ATOM 0 HA VAL A 38 11.053 -1.122 -1.505 1.00 0.80 H new ATOM 0 HB VAL A 38 9.602 1.138 -0.053 1.00 1.06 H new ATOM 0 HG11 VAL A 38 8.077 1.243 -1.981 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.751 1.666 -2.409 1.00 0.89 H new ATOM 0 HG13 VAL A 38 9.100 0.066 -2.839 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.593 -0.358 -0.224 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.622 -1.621 -0.940 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.894 -1.097 0.739 1.00 1.79 H new ATOM 563 N ASP A 39 11.750 1.997 -1.131 1.00 0.50 N ATOM 564 CA ASP A 39 12.516 3.154 -1.557 1.00 0.50 C ATOM 565 C ASP A 39 11.654 4.333 -1.184 1.00 0.53 C ATOM 566 O ASP A 39 10.535 4.142 -0.700 1.00 0.78 O ATOM 567 CB ASP A 39 12.747 3.178 -3.085 1.00 0.56 C ATOM 568 CG ASP A 39 13.800 4.185 -3.540 1.00 0.66 C ATOM 569 OD1 ASP A 39 13.460 5.371 -3.778 1.00 0.69 O ATOM 570 OD2 ASP A 39 14.979 3.827 -3.640 1.00 0.79 O ATOM 0 H ASP A 39 10.900 2.259 -0.631 1.00 0.50 H new ATOM 0 HA ASP A 39 13.502 3.153 -1.092 1.00 0.50 H new ATOM 0 HB2 ASP A 39 13.047 2.182 -3.412 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.803 3.406 -3.581 1.00 0.56 H new ATOM 575 N SER A 40 12.089 5.485 -1.483 1.00 0.59 N ATOM 576 CA SER A 40 11.426 6.670 -1.082 1.00 0.68 C ATOM 577 C SER A 40 10.581 7.186 -2.222 1.00 0.64 C ATOM 578 O SER A 40 9.419 7.557 -2.045 1.00 0.71 O ATOM 579 CB SER A 40 12.460 7.686 -0.667 1.00 0.90 C ATOM 580 OG SER A 40 11.840 8.855 -0.118 1.00 1.23 O ATOM 0 H SER A 40 12.937 5.645 -2.027 1.00 0.59 H new ATOM 0 HA SER A 40 10.767 6.472 -0.236 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.132 7.246 0.070 1.00 0.90 H new ATOM 0 HB3 SER A 40 13.069 7.963 -1.528 1.00 0.90 H new ATOM 0 HG SER A 40 12.531 9.499 0.145 1.00 1.23 H new ATOM 585 N LEU A 41 11.129 7.121 -3.403 1.00 0.60 N ATOM 586 CA LEU A 41 10.449 7.640 -4.569 1.00 0.64 C ATOM 587 C LEU A 41 9.414 6.647 -5.008 1.00 0.54 C ATOM 588 O LEU A 41 8.337 7.002 -5.478 1.00 0.60 O ATOM 589 CB LEU A 41 11.444 7.922 -5.697 1.00 0.75 C ATOM 590 CG LEU A 41 12.553 8.927 -5.370 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.462 9.123 -6.567 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.963 10.259 -4.918 1.00 1.02 C ATOM 0 H LEU A 41 12.046 6.714 -3.590 1.00 0.60 H new ATOM 0 HA LEU A 41 9.964 8.583 -4.317 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.908 6.980 -5.991 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.890 8.288 -6.561 1.00 0.75 H new ATOM 0 HG LEU A 41 13.146 8.525 -4.549 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.244 9.840 -6.317 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.917 8.170 -6.838 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.880 9.500 -7.408 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.770 10.956 -4.691 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.341 10.670 -5.713 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.356 10.104 -4.026 1.00 1.02 H new ATOM 604 N SER A 42 9.729 5.400 -4.770 1.00 0.43 N ATOM 605 CA SER A 42 8.879 4.313 -5.115 1.00 0.38 C ATOM 606 C SER A 42 7.662 4.303 -4.206 1.00 0.30 C ATOM 607 O SER A 42 6.577 3.922 -4.613 1.00 0.33 O ATOM 608 CB SER A 42 9.672 3.029 -4.963 1.00 0.39 C ATOM 609 OG SER A 42 10.896 3.136 -5.661 1.00 1.02 O ATOM 0 H SER A 42 10.601 5.117 -4.323 1.00 0.43 H new ATOM 0 HA SER A 42 8.530 4.410 -6.143 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.861 2.830 -3.908 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.096 2.187 -5.348 1.00 0.39 H new ATOM 0 HG SER A 42 11.405 2.305 -5.558 1.00 1.02 H new ATOM 615 N MET A 43 7.849 4.796 -2.993 1.00 0.26 N ATOM 616 CA MET A 43 6.809 4.816 -1.990 1.00 0.26 C ATOM 617 C MET A 43 5.635 5.674 -2.423 1.00 0.25 C ATOM 618 O MET A 43 4.480 5.277 -2.305 1.00 0.26 O ATOM 619 CB MET A 43 7.368 5.351 -0.686 1.00 0.35 C ATOM 620 CG MET A 43 6.361 5.332 0.434 1.00 0.48 C ATOM 621 SD MET A 43 5.604 3.711 0.592 1.00 0.55 S ATOM 622 CE MET A 43 7.063 2.709 0.716 1.00 0.52 C ATOM 0 H MET A 43 8.734 5.195 -2.679 1.00 0.26 H new ATOM 0 HA MET A 43 6.454 3.794 -1.855 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.236 4.758 -0.398 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.716 6.373 -0.838 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.848 5.602 1.371 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.591 6.080 0.248 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.930 1.799 0.131 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.919 3.264 0.334 1.00 0.52 H new ATOM 0 HE3 MET A 43 7.237 2.447 1.760 1.00 0.52 H new ATOM 632 N VAL A 44 5.945 6.817 -2.983 1.00 0.29 N ATOM 633 CA VAL A 44 4.951 7.764 -3.380 1.00 0.33 C ATOM 634 C VAL A 44 4.186 7.236 -4.591 1.00 0.26 C ATOM 635 O VAL A 44 2.992 7.487 -4.734 1.00 0.28 O ATOM 636 CB VAL A 44 5.584 9.163 -3.656 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.522 10.201 -4.010 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.398 9.621 -2.437 1.00 0.56 C ATOM 0 H VAL A 44 6.903 7.112 -3.174 1.00 0.29 H new ATOM 0 HA VAL A 44 4.242 7.896 -2.562 1.00 0.33 H new ATOM 0 HB VAL A 44 6.248 9.068 -4.515 1.00 0.47 H new ATOM 0 HG11 VAL A 44 5.001 11.163 -4.195 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.987 9.883 -4.905 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.819 10.299 -3.183 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.836 10.598 -2.639 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.744 9.689 -1.568 1.00 0.56 H new ATOM 0 HG23 VAL A 44 7.192 8.901 -2.239 1.00 0.56 H new ATOM 648 N GLU A 45 4.858 6.424 -5.412 1.00 0.24 N ATOM 649 CA GLU A 45 4.212 5.836 -6.556 1.00 0.22 C ATOM 650 C GLU A 45 3.259 4.750 -6.102 1.00 0.19 C ATOM 651 O GLU A 45 2.197 4.587 -6.678 1.00 0.21 O ATOM 652 CB GLU A 45 5.221 5.280 -7.552 1.00 0.29 C ATOM 653 CG GLU A 45 6.168 6.316 -8.111 1.00 0.47 C ATOM 654 CD GLU A 45 7.020 5.769 -9.223 1.00 1.18 C ATOM 655 OE1 GLU A 45 8.088 5.200 -8.956 1.00 2.08 O ATOM 656 OE2 GLU A 45 6.633 5.899 -10.397 1.00 1.25 O ATOM 0 H GLU A 45 5.839 6.169 -5.296 1.00 0.24 H new ATOM 0 HA GLU A 45 3.652 6.619 -7.068 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.802 4.496 -7.066 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.683 4.813 -8.376 1.00 0.29 H new ATOM 0 HG2 GLU A 45 5.595 7.167 -8.480 1.00 0.47 H new ATOM 0 HG3 GLU A 45 6.811 6.686 -7.312 1.00 0.47 H new ATOM 663 N VAL A 46 3.645 4.024 -5.045 1.00 0.20 N ATOM 664 CA VAL A 46 2.795 2.989 -4.453 1.00 0.22 C ATOM 665 C VAL A 46 1.482 3.620 -3.988 1.00 0.25 C ATOM 666 O VAL A 46 0.405 3.092 -4.257 1.00 0.31 O ATOM 667 CB VAL A 46 3.503 2.261 -3.256 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.581 1.240 -2.601 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.769 1.564 -3.724 1.00 0.49 C ATOM 0 H VAL A 46 4.547 4.137 -4.582 1.00 0.20 H new ATOM 0 HA VAL A 46 2.596 2.235 -5.215 1.00 0.22 H new ATOM 0 HB VAL A 46 3.759 3.024 -2.521 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.103 0.755 -1.776 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.692 1.743 -2.222 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.288 0.490 -3.336 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.244 1.066 -2.879 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.518 0.826 -4.486 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.455 2.299 -4.144 1.00 0.49 H new ATOM 679 N VAL A 47 1.595 4.760 -3.308 1.00 0.25 N ATOM 680 CA VAL A 47 0.435 5.533 -2.860 1.00 0.28 C ATOM 681 C VAL A 47 -0.452 5.862 -4.065 1.00 0.27 C ATOM 682 O VAL A 47 -1.597 5.419 -4.135 1.00 0.30 O ATOM 683 CB VAL A 47 0.883 6.865 -2.194 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.321 7.671 -1.720 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.830 6.598 -1.035 1.00 0.32 C ATOM 0 H VAL A 47 2.491 5.174 -3.052 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.115 4.937 -2.131 1.00 0.28 H new ATOM 0 HB VAL A 47 1.413 7.451 -2.945 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.020 8.597 -1.258 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.961 7.904 -2.571 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.885 7.089 -0.991 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.130 7.544 -0.585 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.327 5.984 -0.288 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.713 6.074 -1.400 1.00 0.32 H new ATOM 695 N VAL A 48 0.106 6.636 -5.002 1.00 0.25 N ATOM 696 CA VAL A 48 -0.600 7.036 -6.241 1.00 0.28 C ATOM 697 C VAL A 48 -1.252 5.820 -6.969 1.00 0.28 C ATOM 698 O VAL A 48 -2.433 5.853 -7.344 1.00 0.31 O ATOM 699 CB VAL A 48 0.364 7.786 -7.212 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.343 8.180 -8.504 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.934 9.026 -6.543 1.00 0.58 C ATOM 0 H VAL A 48 1.054 7.005 -4.931 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.402 7.711 -5.942 1.00 0.28 H new ATOM 0 HB VAL A 48 1.177 7.103 -7.459 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.357 8.700 -9.158 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.711 7.285 -9.005 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.182 8.837 -8.274 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.604 9.537 -7.234 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.120 9.696 -6.265 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.487 8.736 -5.650 1.00 0.58 H new ATOM 711 N ALA A 49 -0.494 4.757 -7.144 1.00 0.29 N ATOM 712 CA ALA A 49 -0.989 3.574 -7.829 1.00 0.34 C ATOM 713 C ALA A 49 -2.096 2.860 -7.040 1.00 0.36 C ATOM 714 O ALA A 49 -2.970 2.237 -7.636 1.00 0.42 O ATOM 715 CB ALA A 49 0.142 2.619 -8.160 1.00 0.38 C ATOM 0 H ALA A 49 0.471 4.685 -6.821 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.434 3.916 -8.763 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.259 1.744 -8.672 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.863 3.119 -8.807 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.636 2.307 -7.240 1.00 0.38 H new ATOM 721 N ALA A 50 -2.069 2.963 -5.714 1.00 0.34 N ATOM 722 CA ALA A 50 -3.092 2.351 -4.863 1.00 0.37 C ATOM 723 C ALA A 50 -4.428 3.038 -5.069 1.00 0.36 C ATOM 724 O ALA A 50 -5.487 2.375 -5.111 1.00 0.38 O ATOM 725 CB ALA A 50 -2.690 2.397 -3.397 1.00 0.38 C ATOM 0 H ALA A 50 -1.346 3.467 -5.201 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.187 1.304 -5.150 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.470 1.935 -2.791 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.754 1.855 -3.259 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.557 3.434 -3.088 1.00 0.38 H new ATOM 731 N GLU A 51 -4.376 4.356 -5.243 1.00 0.36 N ATOM 732 CA GLU A 51 -5.558 5.166 -5.508 1.00 0.39 C ATOM 733 C GLU A 51 -6.193 4.660 -6.791 1.00 0.42 C ATOM 734 O GLU A 51 -7.380 4.357 -6.860 1.00 0.53 O ATOM 735 CB GLU A 51 -5.156 6.612 -5.744 1.00 0.37 C ATOM 736 CG GLU A 51 -4.193 7.208 -4.742 1.00 0.47 C ATOM 737 CD GLU A 51 -3.755 8.584 -5.168 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.042 8.721 -6.159 1.00 1.36 O ATOM 739 OE2 GLU A 51 -4.044 9.557 -4.467 1.00 1.11 O ATOM 0 H GLU A 51 -3.509 4.892 -5.204 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.239 5.101 -4.660 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.709 6.686 -6.735 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.060 7.222 -5.756 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.668 7.261 -3.762 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.322 6.561 -4.640 1.00 0.47 H new ATOM 746 N GLU A 52 -5.343 4.511 -7.776 1.00 0.40 N ATOM 747 CA GLU A 52 -5.699 4.069 -9.102 1.00 0.48 C ATOM 748 C GLU A 52 -6.235 2.623 -9.079 1.00 0.43 C ATOM 749 O GLU A 52 -7.111 2.254 -9.862 1.00 0.55 O ATOM 750 CB GLU A 52 -4.440 4.129 -9.962 1.00 0.61 C ATOM 751 CG GLU A 52 -4.677 3.987 -11.443 1.00 0.77 C ATOM 752 CD GLU A 52 -5.476 5.134 -11.978 1.00 1.23 C ATOM 753 OE1 GLU A 52 -4.943 6.262 -12.047 1.00 2.09 O ATOM 754 OE2 GLU A 52 -6.649 4.952 -12.339 1.00 1.49 O ATOM 0 H GLU A 52 -4.346 4.701 -7.673 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.484 4.710 -9.504 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -3.937 5.078 -9.779 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.760 3.340 -9.640 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -3.721 3.933 -11.963 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -5.201 3.052 -11.642 1.00 0.77 H new ATOM 761 N ARG A 53 -5.747 1.832 -8.144 1.00 0.34 N ATOM 762 CA ARG A 53 -6.073 0.431 -8.106 1.00 0.34 C ATOM 763 C ARG A 53 -7.421 0.214 -7.469 1.00 0.31 C ATOM 764 O ARG A 53 -8.302 -0.398 -8.051 1.00 0.44 O ATOM 765 CB ARG A 53 -5.015 -0.365 -7.318 1.00 0.40 C ATOM 766 CG ARG A 53 -5.171 -1.870 -7.461 1.00 0.53 C ATOM 767 CD ARG A 53 -4.862 -2.271 -8.880 1.00 0.70 C ATOM 768 NE ARG A 53 -5.257 -3.636 -9.217 1.00 1.27 N ATOM 769 CZ ARG A 53 -4.947 -4.222 -10.389 1.00 1.88 C ATOM 770 NH1 ARG A 53 -3.993 -3.699 -11.169 1.00 2.23 N ATOM 771 NH2 ARG A 53 -5.555 -5.338 -10.758 1.00 2.75 N ATOM 0 H ARG A 53 -5.122 2.143 -7.400 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.094 0.076 -9.136 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -4.022 -0.075 -7.660 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -5.079 -0.098 -6.263 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.501 -2.384 -6.772 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -6.186 -2.168 -7.200 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -5.365 -1.582 -9.558 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -3.791 -2.162 -9.051 1.00 0.70 H new ATOM 0 HE ARG A 53 -5.793 -4.170 -8.533 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -3.500 -2.856 -10.876 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -3.759 -4.144 -12.057 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -6.262 -5.758 -10.154 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -5.317 -5.779 -11.647 1.00 2.75 H new ATOM 785 N PHE A 54 -7.587 0.750 -6.296 1.00 0.25 N ATOM 786 CA PHE A 54 -8.769 0.471 -5.507 1.00 0.31 C ATOM 787 C PHE A 54 -9.864 1.495 -5.719 1.00 0.32 C ATOM 788 O PHE A 54 -10.973 1.353 -5.194 1.00 0.36 O ATOM 789 CB PHE A 54 -8.384 0.388 -4.050 1.00 0.38 C ATOM 790 CG PHE A 54 -7.338 -0.646 -3.773 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.592 -1.983 -4.012 1.00 0.69 C ATOM 792 CD2 PHE A 54 -6.103 -0.282 -3.264 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.636 -2.928 -3.755 1.00 0.73 C ATOM 794 CE2 PHE A 54 -5.146 -1.232 -2.999 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.418 -2.549 -3.243 1.00 0.46 C ATOM 0 H PHE A 54 -6.922 1.386 -5.856 1.00 0.25 H new ATOM 0 HA PHE A 54 -9.178 -0.484 -5.836 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -8.019 1.361 -3.722 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.272 0.164 -3.459 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.552 -2.284 -4.404 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.889 0.759 -3.073 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.838 -3.970 -3.954 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.186 -0.940 -2.601 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.669 -3.298 -3.032 1.00 0.46 H new ATOM 805 N ASP A 55 -9.527 2.535 -6.468 1.00 0.38 N ATOM 806 CA ASP A 55 -10.436 3.642 -6.834 1.00 0.45 C ATOM 807 C ASP A 55 -10.747 4.528 -5.613 1.00 0.50 C ATOM 808 O ASP A 55 -11.649 5.357 -5.613 1.00 0.89 O ATOM 809 CB ASP A 55 -11.705 3.129 -7.561 1.00 0.51 C ATOM 810 CG ASP A 55 -12.534 4.240 -8.173 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.959 5.134 -8.844 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.770 4.250 -7.986 1.00 2.02 O ATOM 0 H ASP A 55 -8.590 2.647 -6.855 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.924 4.279 -7.555 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.410 2.431 -8.345 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.321 2.573 -6.854 1.00 0.51 H new ATOM 817 N VAL A 56 -9.936 4.378 -4.607 1.00 0.40 N ATOM 818 CA VAL A 56 -10.019 5.175 -3.419 1.00 0.48 C ATOM 819 C VAL A 56 -8.846 6.130 -3.424 1.00 0.67 C ATOM 820 O VAL A 56 -7.687 5.716 -3.454 1.00 1.61 O ATOM 821 CB VAL A 56 -10.060 4.299 -2.123 1.00 0.50 C ATOM 822 CG1 VAL A 56 -8.922 3.293 -2.054 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.075 5.169 -0.877 1.00 1.21 C ATOM 0 H VAL A 56 -9.186 3.687 -4.589 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.954 5.736 -3.414 1.00 0.48 H new ATOM 0 HB VAL A 56 -10.988 3.728 -2.168 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -9.003 2.715 -1.134 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -8.978 2.621 -2.911 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -7.968 3.821 -2.068 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.104 4.535 0.009 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.177 5.786 -0.853 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -10.956 5.811 -0.892 1.00 1.21 H new ATOM 833 N LYS A 57 -9.155 7.384 -3.493 1.00 0.51 N ATOM 834 CA LYS A 57 -8.159 8.425 -3.604 1.00 0.49 C ATOM 835 C LYS A 57 -7.451 8.591 -2.265 1.00 0.40 C ATOM 836 O LYS A 57 -7.972 9.232 -1.347 1.00 0.52 O ATOM 837 CB LYS A 57 -8.846 9.734 -4.043 1.00 0.67 C ATOM 838 CG LYS A 57 -8.053 10.590 -5.024 1.00 1.22 C ATOM 839 CD LYS A 57 -6.792 11.188 -4.437 1.00 1.26 C ATOM 840 CE LYS A 57 -5.967 11.866 -5.526 1.00 1.28 C ATOM 841 NZ LYS A 57 -5.453 10.887 -6.509 1.00 1.67 N ATOM 0 H LYS A 57 -10.115 7.729 -3.474 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.412 8.160 -4.352 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.806 9.487 -4.496 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -9.057 10.330 -3.155 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -7.787 9.982 -5.888 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -8.691 11.396 -5.386 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.051 11.912 -3.664 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -6.201 10.408 -3.957 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.579 12.609 -6.037 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -5.132 12.399 -5.072 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -4.413 10.906 -6.507 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -5.782 9.934 -6.254 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -5.802 11.132 -7.458 1.00 1.67 H new ATOM 855 N ILE A 58 -6.309 7.956 -2.142 1.00 0.37 N ATOM 856 CA ILE A 58 -5.512 8.004 -0.938 1.00 0.33 C ATOM 857 C ILE A 58 -4.375 8.992 -1.159 1.00 0.32 C ATOM 858 O ILE A 58 -3.382 8.655 -1.794 1.00 0.35 O ATOM 859 CB ILE A 58 -4.876 6.622 -0.617 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.903 5.498 -0.766 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.313 6.624 0.807 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.323 4.112 -0.599 1.00 0.49 C ATOM 0 H ILE A 58 -5.902 7.385 -2.883 1.00 0.37 H new ATOM 0 HA ILE A 58 -6.159 8.296 -0.111 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.068 6.446 -1.327 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.694 5.642 -0.029 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.367 5.571 -1.750 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.869 5.652 1.024 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.552 7.399 0.896 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -5.117 6.822 1.516 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.113 3.370 -0.719 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.553 3.947 -1.352 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.885 4.018 0.395 1.00 0.49 H new ATOM 874 N PRO A 59 -4.498 10.224 -0.677 1.00 0.39 N ATOM 875 CA PRO A 59 -3.474 11.223 -0.880 1.00 0.44 C ATOM 876 C PRO A 59 -2.260 10.952 0.003 1.00 0.37 C ATOM 877 O PRO A 59 -2.398 10.404 1.117 1.00 0.39 O ATOM 878 CB PRO A 59 -4.165 12.524 -0.465 1.00 0.62 C ATOM 879 CG PRO A 59 -5.187 12.112 0.527 1.00 0.57 C ATOM 880 CD PRO A 59 -5.623 10.730 0.128 1.00 0.50 C ATOM 0 HA PRO A 59 -3.098 11.243 -1.903 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.455 13.228 -0.032 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.622 13.019 -1.321 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.774 12.114 1.536 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -6.031 12.802 0.527 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.806 10.101 0.999 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.548 10.753 -0.448 1.00 0.50 H new ATOM 888 N ASP A 60 -1.077 11.347 -0.475 1.00 0.39 N ATOM 889 CA ASP A 60 0.178 11.194 0.271 1.00 0.46 C ATOM 890 C ASP A 60 0.126 11.951 1.605 1.00 0.50 C ATOM 891 O ASP A 60 0.961 11.744 2.475 1.00 0.63 O ATOM 892 CB ASP A 60 1.408 11.636 -0.552 1.00 0.64 C ATOM 893 CG ASP A 60 1.522 13.134 -0.734 1.00 1.34 C ATOM 894 OD1 ASP A 60 0.826 13.685 -1.604 1.00 2.00 O ATOM 895 OD2 ASP A 60 2.304 13.777 -0.006 1.00 1.93 O ATOM 0 H ASP A 60 -0.961 11.782 -1.390 1.00 0.39 H new ATOM 0 HA ASP A 60 0.289 10.130 0.478 1.00 0.46 H new ATOM 0 HB2 ASP A 60 2.310 11.270 -0.062 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.364 11.164 -1.533 1.00 0.64 H new ATOM 900 N ASP A 61 -0.853 12.830 1.736 1.00 0.51 N ATOM 901 CA ASP A 61 -1.118 13.542 2.977 1.00 0.63 C ATOM 902 C ASP A 61 -1.635 12.598 4.067 1.00 0.62 C ATOM 903 O ASP A 61 -1.035 12.474 5.127 1.00 0.74 O ATOM 904 CB ASP A 61 -2.150 14.650 2.752 1.00 0.74 C ATOM 905 CG ASP A 61 -2.501 15.373 4.038 1.00 1.36 C ATOM 906 OD1 ASP A 61 -1.700 16.220 4.488 1.00 1.65 O ATOM 907 OD2 ASP A 61 -3.579 15.121 4.613 1.00 2.09 O ATOM 0 H ASP A 61 -1.492 13.072 0.979 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.174 13.977 3.305 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -1.760 15.366 2.029 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -3.054 14.221 2.320 1.00 0.74 H new ATOM 912 N ASP A 62 -2.724 11.905 3.780 1.00 0.57 N ATOM 913 CA ASP A 62 -3.387 11.037 4.774 1.00 0.65 C ATOM 914 C ASP A 62 -2.724 9.670 4.826 1.00 0.53 C ATOM 915 O ASP A 62 -2.715 9.004 5.867 1.00 0.59 O ATOM 916 CB ASP A 62 -4.891 10.907 4.452 1.00 0.80 C ATOM 917 CG ASP A 62 -5.684 10.120 5.489 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.563 8.907 5.548 1.00 1.54 O ATOM 919 OD2 ASP A 62 -6.478 10.724 6.243 1.00 1.58 O ATOM 0 H ASP A 62 -3.179 11.918 2.867 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.283 11.496 5.757 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -5.320 11.905 4.363 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.003 10.424 3.481 1.00 0.80 H new ATOM 924 N VAL A 63 -2.094 9.291 3.719 1.00 0.42 N ATOM 925 CA VAL A 63 -1.410 7.999 3.591 1.00 0.39 C ATOM 926 C VAL A 63 -0.330 7.825 4.678 1.00 0.44 C ATOM 927 O VAL A 63 0.043 6.723 5.020 1.00 0.50 O ATOM 928 CB VAL A 63 -0.793 7.781 2.178 1.00 0.41 C ATOM 929 CG1 VAL A 63 0.587 8.406 2.034 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.779 6.322 1.807 1.00 0.59 C ATOM 0 H VAL A 63 -2.040 9.869 2.880 1.00 0.42 H new ATOM 0 HA VAL A 63 -2.176 7.236 3.731 1.00 0.39 H new ATOM 0 HB VAL A 63 -1.440 8.302 1.473 1.00 0.41 H new ATOM 0 HG11 VAL A 63 0.967 8.222 1.029 1.00 0.69 H new ATOM 0 HG12 VAL A 63 0.520 9.480 2.205 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.265 7.964 2.764 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.342 6.203 0.815 1.00 0.59 H new ATOM 0 HG22 VAL A 63 -0.185 5.767 2.534 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.799 5.938 1.803 1.00 0.59 H new ATOM 940 N LYS A 64 0.124 8.952 5.230 1.00 0.49 N ATOM 941 CA LYS A 64 1.168 9.000 6.247 1.00 0.63 C ATOM 942 C LYS A 64 0.786 8.247 7.530 1.00 0.64 C ATOM 943 O LYS A 64 1.630 7.992 8.370 1.00 0.85 O ATOM 944 CB LYS A 64 1.504 10.447 6.595 1.00 0.76 C ATOM 945 CG LYS A 64 1.893 11.297 5.404 1.00 0.76 C ATOM 946 CD LYS A 64 2.299 12.692 5.836 1.00 1.04 C ATOM 947 CE LYS A 64 2.439 13.626 4.647 1.00 1.55 C ATOM 948 NZ LYS A 64 3.431 13.167 3.650 1.00 2.44 N ATOM 0 H LYS A 64 -0.233 9.873 4.975 1.00 0.49 H new ATOM 0 HA LYS A 64 2.038 8.503 5.819 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.643 10.901 7.085 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.322 10.455 7.316 1.00 0.76 H new ATOM 0 HG2 LYS A 64 2.717 10.824 4.870 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.056 11.358 4.708 1.00 0.76 H new ATOM 0 HD2 LYS A 64 1.556 13.090 6.527 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.244 12.646 6.376 1.00 1.04 H new ATOM 0 HE2 LYS A 64 1.469 13.731 4.161 1.00 1.55 H new ATOM 0 HE3 LYS A 64 2.725 14.615 5.004 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 3.841 13.990 3.164 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 4.186 12.637 4.130 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 2.964 12.551 2.954 1.00 2.44 H new ATOM 962 N ASN A 65 -0.476 7.898 7.672 1.00 0.51 N ATOM 963 CA ASN A 65 -0.944 7.198 8.847 1.00 0.57 C ATOM 964 C ASN A 65 -0.858 5.720 8.598 1.00 0.50 C ATOM 965 O ASN A 65 -0.828 4.912 9.525 1.00 0.66 O ATOM 966 CB ASN A 65 -2.388 7.581 9.210 1.00 0.65 C ATOM 967 CG ASN A 65 -2.565 9.062 9.477 1.00 1.37 C ATOM 968 OD1 ASN A 65 -2.333 9.540 10.592 1.00 1.93 O ATOM 969 ND2 ASN A 65 -3.003 9.793 8.486 1.00 1.94 N ATOM 0 H ASN A 65 -1.201 8.091 6.981 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.312 7.482 9.688 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -3.051 7.283 8.398 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -2.694 7.020 10.093 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -3.164 10.791 8.621 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -3.184 9.365 7.578 1.00 1.94 H new ATOM 976 N LEU A 66 -0.771 5.367 7.350 1.00 0.42 N ATOM 977 CA LEU A 66 -0.693 4.004 6.961 1.00 0.43 C ATOM 978 C LEU A 66 0.768 3.692 6.837 1.00 0.66 C ATOM 979 O LEU A 66 1.437 4.227 5.986 1.00 1.67 O ATOM 980 CB LEU A 66 -1.355 3.793 5.605 1.00 0.41 C ATOM 981 CG LEU A 66 -2.686 4.516 5.351 1.00 0.38 C ATOM 982 CD1 LEU A 66 -3.160 4.262 3.934 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.751 4.096 6.345 1.00 0.39 C ATOM 0 H LEU A 66 -0.753 6.027 6.573 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.197 3.366 7.687 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.650 4.103 4.834 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.521 2.724 5.474 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.513 5.584 5.484 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -4.104 4.780 3.768 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -2.415 4.631 3.229 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -3.302 3.192 3.784 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.678 4.629 6.132 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.923 3.023 6.262 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.419 4.334 7.356 1.00 0.39 H new ATOM 995 N LYS A 67 1.281 2.913 7.714 1.00 0.54 N ATOM 996 CA LYS A 67 2.691 2.607 7.659 1.00 0.48 C ATOM 997 C LYS A 67 2.984 1.163 7.297 1.00 0.44 C ATOM 998 O LYS A 67 4.134 0.777 7.122 1.00 0.58 O ATOM 999 CB LYS A 67 3.439 3.126 8.913 1.00 0.60 C ATOM 1000 CG LYS A 67 2.639 3.066 10.210 1.00 0.99 C ATOM 1001 CD LYS A 67 2.338 1.637 10.623 1.00 1.79 C ATOM 1002 CE LYS A 67 1.467 1.569 11.861 1.00 2.52 C ATOM 1003 NZ LYS A 67 2.123 2.137 13.058 1.00 3.18 N ATOM 0 H LYS A 67 0.767 2.472 8.477 1.00 0.54 H new ATOM 0 HA LYS A 67 3.106 3.165 6.820 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.352 2.545 9.040 1.00 0.60 H new ATOM 0 HB3 LYS A 67 3.740 4.159 8.737 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.196 3.564 11.004 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.704 3.613 10.086 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.840 1.121 9.802 1.00 1.79 H new ATOM 0 HD3 LYS A 67 3.274 1.110 10.810 1.00 1.79 H new ATOM 0 HE2 LYS A 67 0.536 2.105 11.674 1.00 2.52 H new ATOM 0 HE3 LYS A 67 1.203 0.530 12.056 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 1.517 1.987 13.890 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 3.039 1.667 13.208 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 2.275 3.156 12.920 1.00 3.18 H new ATOM 1017 N THR A 68 1.945 0.364 7.160 1.00 0.36 N ATOM 1018 CA THR A 68 2.125 -0.990 6.729 1.00 0.32 C ATOM 1019 C THR A 68 1.202 -1.293 5.591 1.00 0.30 C ATOM 1020 O THR A 68 0.340 -0.480 5.224 1.00 0.35 O ATOM 1021 CB THR A 68 1.836 -2.045 7.823 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.483 -1.951 8.251 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.737 -1.902 8.994 1.00 0.34 C ATOM 0 H THR A 68 0.978 0.634 7.341 1.00 0.36 H new ATOM 0 HA THR A 68 3.176 -1.059 6.449 1.00 0.32 H new ATOM 0 HB THR A 68 2.019 -3.024 7.379 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.352 -1.112 8.740 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.495 -2.665 9.734 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.772 -2.022 8.674 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.606 -0.914 9.435 1.00 0.34 H new ATOM 1031 N VAL A 69 1.353 -2.479 5.083 1.00 0.27 N ATOM 1032 CA VAL A 69 0.464 -3.051 4.107 1.00 0.26 C ATOM 1033 C VAL A 69 -0.912 -3.296 4.729 1.00 0.27 C ATOM 1034 O VAL A 69 -1.945 -3.194 4.057 1.00 0.34 O ATOM 1035 CB VAL A 69 1.035 -4.379 3.580 1.00 0.28 C ATOM 1036 CG1 VAL A 69 2.083 -4.136 2.521 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.679 -5.132 4.709 1.00 0.35 C ATOM 0 H VAL A 69 2.121 -3.098 5.342 1.00 0.27 H new ATOM 0 HA VAL A 69 0.364 -2.352 3.277 1.00 0.26 H new ATOM 0 HB VAL A 69 0.212 -4.951 3.151 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.470 -5.091 2.166 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.639 -3.592 1.687 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.898 -3.549 2.944 1.00 0.29 H new ATOM 0 HG21 VAL A 69 2.083 -6.073 4.335 1.00 0.35 H new ATOM 0 HG22 VAL A 69 2.485 -4.533 5.132 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.936 -5.337 5.480 1.00 0.35 H new ATOM 1047 N GLY A 70 -0.910 -3.586 6.025 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.128 -3.814 6.741 1.00 0.30 C ATOM 1049 C GLY A 70 -2.851 -2.524 6.969 1.00 0.28 C ATOM 1050 O GLY A 70 -4.047 -2.444 6.762 1.00 0.30 O ATOM 0 H GLY A 70 -0.065 -3.666 6.591 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -2.763 -4.500 6.180 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -1.911 -4.290 7.697 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.104 -1.497 7.364 1.00 0.29 N ATOM 1055 CA ASP A 71 -2.666 -0.157 7.575 1.00 0.32 C ATOM 1056 C ASP A 71 -3.235 0.384 6.297 1.00 0.27 C ATOM 1057 O ASP A 71 -4.302 0.978 6.309 1.00 0.29 O ATOM 1058 CB ASP A 71 -1.648 0.848 8.135 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.256 0.598 9.564 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -1.958 1.067 10.482 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.218 -0.038 9.792 1.00 1.79 O ATOM 0 H ASP A 71 -1.103 -1.563 7.546 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.452 -0.278 8.320 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -0.752 0.824 7.515 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.064 1.852 8.055 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.517 0.177 5.185 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.001 0.590 3.878 1.00 0.26 C ATOM 1068 C ALA A 72 -4.364 -0.031 3.638 1.00 0.25 C ATOM 1069 O ALA A 72 -5.355 0.682 3.490 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.025 0.172 2.791 1.00 0.29 C ATOM 0 H ALA A 72 -1.602 -0.274 5.173 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.087 1.676 3.849 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.404 0.490 1.820 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.057 0.638 2.973 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -1.913 -0.912 2.800 1.00 0.29 H new ATOM 1076 N THR A 73 -4.407 -1.353 3.658 1.00 0.25 N ATOM 1077 CA THR A 73 -5.625 -2.121 3.596 1.00 0.26 C ATOM 1078 C THR A 73 -6.700 -1.623 4.599 1.00 0.28 C ATOM 1079 O THR A 73 -7.833 -1.516 4.244 1.00 0.31 O ATOM 1080 CB THR A 73 -5.278 -3.579 3.884 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.306 -3.995 2.927 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.500 -4.476 3.793 1.00 0.28 C ATOM 0 H THR A 73 -3.569 -1.931 3.720 1.00 0.25 H new ATOM 0 HA THR A 73 -6.056 -2.006 2.601 1.00 0.26 H new ATOM 0 HB THR A 73 -4.891 -3.660 4.900 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.407 -3.851 3.290 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.212 -5.506 4.004 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.245 -4.151 4.520 1.00 0.28 H new ATOM 0 HG23 THR A 73 -6.922 -4.416 2.790 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.313 -1.313 5.819 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.226 -0.840 6.865 1.00 0.34 C ATOM 1092 C LYS A 74 -7.923 0.472 6.442 1.00 0.31 C ATOM 1093 O LYS A 74 -9.088 0.717 6.780 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.446 -0.655 8.186 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.289 -0.282 9.396 1.00 0.58 C ATOM 1096 CD LYS A 74 -8.315 -1.358 9.719 1.00 1.60 C ATOM 1097 CE LYS A 74 -9.154 -0.980 10.927 1.00 2.24 C ATOM 1098 NZ LYS A 74 -8.356 -0.896 12.175 1.00 2.93 N ATOM 0 H LYS A 74 -5.343 -1.380 6.127 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.006 -1.586 7.017 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -5.914 -1.581 8.407 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -5.692 0.118 8.038 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -6.640 -0.127 10.258 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -7.799 0.663 9.207 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -8.964 -1.514 8.858 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -7.806 -2.303 9.909 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -9.636 -0.020 10.743 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -9.948 -1.715 11.057 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -8.995 -0.804 12.990 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -7.784 -1.758 12.280 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -7.729 -0.067 12.131 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.216 1.289 5.688 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.764 2.518 5.162 1.00 0.25 C ATOM 1114 C TYR A 75 -8.646 2.165 4.007 1.00 0.23 C ATOM 1115 O TYR A 75 -9.804 2.499 3.984 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.634 3.455 4.677 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.081 4.767 4.015 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.425 4.817 2.672 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -7.157 5.951 4.747 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -7.827 6.009 2.082 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -7.551 7.136 4.159 1.00 0.47 C ATOM 1122 CZ TYR A 75 -7.898 7.138 2.795 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.248 8.361 2.244 1.00 0.53 O ATOM 0 H TYR A 75 -6.246 1.118 5.424 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.325 3.036 5.940 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.001 3.700 5.530 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.014 2.907 3.968 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.380 3.917 2.077 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -6.902 5.941 5.796 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -8.086 6.024 1.034 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -7.592 8.048 4.737 1.00 0.47 H new ATOM 0 HH TYR A 75 -8.238 9.049 2.942 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.073 1.455 3.074 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.702 1.064 1.844 1.00 0.23 C ATOM 1135 C ILE A 76 -9.989 0.291 2.100 1.00 0.24 C ATOM 1136 O ILE A 76 -10.997 0.631 1.561 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.723 0.236 0.986 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.460 1.056 0.727 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.372 -0.140 -0.336 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.328 0.278 0.103 1.00 0.25 C ATOM 0 H ILE A 76 -7.113 1.119 3.155 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.968 1.967 1.295 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.463 -0.678 1.520 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.712 1.893 0.075 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.117 1.479 1.671 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.671 -0.724 -0.932 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.268 -0.731 -0.146 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.643 0.766 -0.879 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.472 0.937 -0.046 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.044 -0.543 0.762 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.649 -0.123 -0.859 1.00 0.25 H new ATOM 1152 N LEU A 77 -9.932 -0.717 2.953 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.096 -1.559 3.314 1.00 0.29 C ATOM 1154 C LEU A 77 -12.269 -0.710 3.788 1.00 0.34 C ATOM 1155 O LEU A 77 -13.423 -0.971 3.456 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.708 -2.514 4.449 1.00 0.30 C ATOM 1157 CG LEU A 77 -11.799 -3.455 4.939 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.132 -4.478 3.890 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -11.394 -4.114 6.230 1.00 1.15 C ATOM 0 H LEU A 77 -9.072 -0.990 3.429 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.393 -2.113 2.424 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -9.861 -3.115 4.117 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.364 -1.919 5.295 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.697 -2.867 5.130 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -12.914 -5.140 4.262 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.481 -3.974 2.989 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.242 -5.063 3.657 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.188 -4.782 6.562 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -10.479 -4.686 6.075 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.220 -3.351 6.989 1.00 1.15 H new ATOM 1171 N ASP A 78 -11.936 0.310 4.509 1.00 0.32 N ATOM 1172 CA ASP A 78 -12.930 1.195 5.142 1.00 0.39 C ATOM 1173 C ASP A 78 -13.367 2.312 4.195 1.00 0.41 C ATOM 1174 O ASP A 78 -14.547 2.652 4.083 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.325 1.779 6.424 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.193 2.811 7.103 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.167 2.423 7.764 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -12.966 4.026 6.921 1.00 0.64 O ATOM 0 H ASP A 78 -10.969 0.577 4.692 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.820 0.614 5.384 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.131 0.966 7.124 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.362 2.231 6.185 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.413 2.819 3.482 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.573 3.949 2.584 1.00 0.43 C ATOM 1185 C HIS A 79 -12.941 3.516 1.167 1.00 0.51 C ATOM 1186 O HIS A 79 -12.985 4.345 0.267 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.293 4.799 2.584 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.088 5.624 3.830 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.158 6.994 3.840 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -10.765 5.266 5.098 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -10.895 7.443 5.051 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -10.648 6.415 5.834 1.00 1.52 N ATOM 0 H HIS A 79 -11.461 2.454 3.500 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.404 4.551 2.951 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.435 4.140 2.455 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.315 5.466 1.722 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -10.626 4.258 5.461 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -10.884 8.481 5.350 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -10.409 6.465 6.824 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.166 2.210 0.995 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.539 1.564 -0.291 1.00 0.55 C ATOM 1203 C GLN A 80 -14.481 2.372 -1.148 1.00 0.62 C ATOM 1204 O GLN A 80 -15.428 2.993 -0.657 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.221 0.222 -0.053 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.324 -0.922 0.303 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.313 -1.248 -0.762 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -12.536 -1.045 -1.954 1.00 0.57 O ATOM 1209 NE2 GLN A 80 -11.206 -1.761 -0.336 1.00 0.51 N ATOM 0 H GLN A 80 -13.094 1.543 1.763 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.589 1.460 -0.815 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -14.951 0.346 0.747 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.775 -0.045 -0.953 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -12.800 -0.688 1.230 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -13.934 -1.805 0.496 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -11.065 -1.912 0.663 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -10.473 -2.015 -0.999 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.229 2.332 -2.414 1.00 0.68 N ATOM 1219 CA ALA A 81 -15.071 2.938 -3.380 1.00 0.96 C ATOM 1220 C ALA A 81 -15.957 1.854 -3.938 1.00 1.47 C ATOM 1221 O ALA A 81 -17.157 1.819 -3.617 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.249 3.581 -4.479 1.00 1.11 C ATOM 1223 OXT ALA A 81 -15.431 0.954 -4.630 1.00 2.36 O ATOM 0 H ALA A 81 -13.413 1.866 -2.810 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.671 3.728 -2.928 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -14.915 4.040 -5.210 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.600 4.344 -4.049 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -13.640 2.822 -4.970 1.00 1.11 H new