USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 49 THR OG1 : rot 180:sc= -0.559 USER MOD Set 1.2: A 51 THR OG1 : rot 41:sc= 0.458 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -155:sc= -0.13 (180deg=-0.646) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 176:sc= -2.46 USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.438 (180deg=-0.804) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= 1.03 (180deg=0.591) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.244 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 91:sc= 1.2 USER MOD Single : A 28 LYS NZ :NH3+ 146:sc= -0.193 (180deg=-0.755) USER MOD Single : A 31 LYS NZ :NH3+ -114:sc= -1.8 (180deg=-4!) USER MOD Single : A 32 GLN : amide:sc= -6.12! C(o=-6.1!,f=-12!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.212 K(o=-0.21,f=-2.3!) USER MOD Single : A 37 ASN : amide:sc= -2.26! C(o=-2.3!,f=-4.4!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.413 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.617 USER MOD Single : A 50 LYS NZ :NH3+ -127:sc= -0.545 (180deg=-2.76!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.211 -2.287 5.613 1.00 1.26 N ATOM 2 CA MET A 1 -12.127 -3.306 5.526 1.00 0.43 C ATOM 3 C MET A 1 -10.773 -2.640 5.771 1.00 0.41 C ATOM 4 O MET A 1 -10.501 -1.563 5.277 1.00 0.68 O ATOM 5 CB MET A 1 -12.131 -3.943 4.136 1.00 1.24 C ATOM 6 CG MET A 1 -13.443 -4.698 3.915 1.00 1.63 C ATOM 7 SD MET A 1 -13.476 -6.169 4.968 1.00 2.41 S ATOM 8 CE MET A 1 -15.266 -6.430 4.937 1.00 2.91 C ATOM 0 H1 MET A 1 -14.105 -2.752 5.870 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.967 -1.582 6.338 1.00 1.26 H new ATOM 0 H3 MET A 1 -13.318 -1.815 4.693 1.00 1.26 H new ATOM 0 HA MET A 1 -12.297 -4.074 6.281 1.00 0.43 H new ATOM 0 HB2 MET A 1 -12.011 -3.174 3.373 1.00 1.24 H new ATOM 0 HB3 MET A 1 -11.287 -4.625 4.036 1.00 1.24 H new ATOM 0 HG2 MET A 1 -14.290 -4.052 4.147 1.00 1.63 H new ATOM 0 HG3 MET A 1 -13.538 -4.985 2.868 1.00 1.63 H new ATOM 0 HE1 MET A 1 -15.516 -7.306 5.536 1.00 2.91 H new ATOM 0 HE2 MET A 1 -15.769 -5.554 5.347 1.00 2.91 H new ATOM 0 HE3 MET A 1 -15.593 -6.588 3.909 1.00 2.91 H new ATOM 20 N THR A 2 -9.918 -3.278 6.524 1.00 0.23 N ATOM 21 CA THR A 2 -8.573 -2.695 6.801 1.00 0.19 C ATOM 22 C THR A 2 -7.580 -3.191 5.749 1.00 0.15 C ATOM 23 O THR A 2 -7.518 -4.366 5.446 1.00 0.20 O ATOM 24 CB THR A 2 -8.098 -3.130 8.189 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.022 -2.671 9.168 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.717 -2.534 8.467 1.00 0.23 C ATOM 0 H THR A 2 -10.094 -4.182 6.961 1.00 0.23 H new ATOM 0 HA THR A 2 -8.636 -1.607 6.765 1.00 0.19 H new ATOM 0 HB THR A 2 -8.036 -4.217 8.229 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.721 -2.950 10.058 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.379 -2.844 9.456 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.011 -2.886 7.715 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.776 -1.446 8.428 1.00 0.23 H new ATOM 34 N TYR A 3 -6.798 -2.299 5.197 1.00 0.10 N ATOM 35 CA TYR A 3 -5.788 -2.691 4.163 1.00 0.08 C ATOM 36 C TYR A 3 -4.393 -2.492 4.753 1.00 0.09 C ATOM 37 O TYR A 3 -4.168 -1.581 5.525 1.00 0.18 O ATOM 38 CB TYR A 3 -5.952 -1.793 2.934 1.00 0.08 C ATOM 39 CG TYR A 3 -7.274 -2.086 2.269 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.419 -1.379 2.652 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.356 -3.057 1.263 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.646 -1.642 2.032 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.583 -3.320 0.642 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.729 -2.612 1.027 1.00 0.15 C ATOM 45 OH TYR A 3 -10.938 -2.872 0.415 1.00 0.19 O ATOM 0 H TYR A 3 -6.815 -1.304 5.420 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.928 -3.732 3.872 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.905 -0.744 3.228 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.135 -1.964 2.234 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.356 -0.629 3.427 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.473 -3.603 0.966 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.529 -1.096 2.329 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.646 -4.069 -0.134 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.807 -3.526 -0.303 1.00 0.19 H new ATOM 55 N LYS A 4 -3.449 -3.333 4.403 1.00 0.10 N ATOM 56 CA LYS A 4 -2.058 -3.205 4.939 1.00 0.10 C ATOM 57 C LYS A 4 -1.120 -2.839 3.791 1.00 0.10 C ATOM 58 O LYS A 4 -1.241 -3.351 2.696 1.00 0.11 O ATOM 59 CB LYS A 4 -1.625 -4.548 5.543 1.00 0.12 C ATOM 60 CG LYS A 4 -0.194 -4.441 6.102 1.00 0.23 C ATOM 61 CD LYS A 4 0.258 -5.801 6.695 1.00 0.45 C ATOM 62 CE LYS A 4 0.052 -5.823 8.216 1.00 1.22 C ATOM 63 NZ LYS A 4 -1.386 -5.598 8.533 1.00 1.98 N ATOM 0 H LYS A 4 -3.586 -4.113 3.760 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.022 -2.432 5.707 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.313 -4.837 6.337 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.669 -5.328 4.783 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.491 -4.137 5.310 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.154 -3.670 6.872 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.308 -6.611 6.234 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.309 -5.974 6.462 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.378 -6.780 8.623 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.663 -5.052 8.686 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -1.565 -5.846 9.527 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -1.623 -4.598 8.377 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -1.975 -6.194 7.916 1.00 1.98 H new ATOM 77 N LEU A 5 -0.179 -1.960 4.036 1.00 0.11 N ATOM 78 CA LEU A 5 0.791 -1.549 2.974 1.00 0.11 C ATOM 79 C LEU A 5 2.207 -1.870 3.451 1.00 0.11 C ATOM 80 O LEU A 5 2.621 -1.447 4.512 1.00 0.12 O ATOM 81 CB LEU A 5 0.651 -0.038 2.722 1.00 0.11 C ATOM 82 CG LEU A 5 1.776 0.471 1.800 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.728 -0.268 0.458 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.587 1.977 1.558 1.00 0.13 C ATOM 0 H LEU A 5 -0.041 -1.504 4.938 1.00 0.11 H new ATOM 0 HA LEU A 5 0.589 -2.086 2.047 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.318 0.171 2.270 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.682 0.498 3.671 1.00 0.11 H new ATOM 0 HG LEU A 5 2.740 0.288 2.274 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.526 0.098 -0.188 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.859 -1.337 0.626 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.765 -0.091 -0.021 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.380 2.343 0.906 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.620 2.151 1.086 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.627 2.506 2.510 1.00 0.13 H new ATOM 96 N ILE A 6 2.964 -2.594 2.664 1.00 0.11 N ATOM 97 CA ILE A 6 4.370 -2.925 3.051 1.00 0.13 C ATOM 98 C ILE A 6 5.297 -2.084 2.183 1.00 0.10 C ATOM 99 O ILE A 6 5.218 -2.119 0.970 1.00 0.10 O ATOM 100 CB ILE A 6 4.642 -4.410 2.792 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.677 -5.260 3.622 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.081 -4.744 3.186 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.777 -6.721 3.181 1.00 0.33 C ATOM 0 H ILE A 6 2.666 -2.972 1.765 1.00 0.11 H new ATOM 0 HA ILE A 6 4.533 -2.717 4.108 1.00 0.13 H new ATOM 0 HB ILE A 6 4.497 -4.624 1.733 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.917 -5.172 4.682 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.656 -4.900 3.495 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.273 -5.801 3.001 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.770 -4.141 2.594 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.228 -4.528 4.244 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.090 -7.327 3.772 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.516 -6.801 2.126 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.796 -7.077 3.331 1.00 0.33 H new ATOM 115 N LEU A 7 6.165 -1.313 2.786 1.00 0.11 N ATOM 116 CA LEU A 7 7.087 -0.448 1.990 1.00 0.12 C ATOM 117 C LEU A 7 8.490 -1.047 1.974 1.00 0.11 C ATOM 118 O LEU A 7 9.164 -1.098 2.984 1.00 0.14 O ATOM 119 CB LEU A 7 7.143 0.941 2.632 1.00 0.16 C ATOM 120 CG LEU A 7 5.773 1.627 2.515 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.772 2.901 3.367 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.472 1.983 1.044 1.00 0.25 C ATOM 0 H LEU A 7 6.275 -1.245 3.798 1.00 0.11 H new ATOM 0 HA LEU A 7 6.718 -0.378 0.967 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.428 0.855 3.681 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.906 1.547 2.143 1.00 0.16 H new ATOM 0 HG LEU A 7 5.001 0.944 2.871 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.802 3.391 3.287 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.963 2.642 4.408 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.550 3.577 3.012 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.498 2.468 0.979 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.240 2.659 0.669 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.465 1.073 0.444 1.00 0.25 H new ATOM 134 N ASN A 8 8.948 -1.467 0.821 1.00 0.10 N ATOM 135 CA ASN A 8 10.325 -2.031 0.695 1.00 0.11 C ATOM 136 C ASN A 8 11.135 -1.068 -0.166 1.00 0.12 C ATOM 137 O ASN A 8 11.449 -1.348 -1.306 1.00 0.14 O ATOM 138 CB ASN A 8 10.263 -3.400 0.010 1.00 0.12 C ATOM 139 CG ASN A 8 9.406 -4.355 0.843 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.605 -4.485 2.034 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.456 -5.037 0.263 1.00 0.17 N ATOM 0 H ASN A 8 8.418 -1.442 -0.050 1.00 0.10 H new ATOM 0 HA ASN A 8 10.782 -2.154 1.677 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.843 -3.298 -0.991 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.268 -3.805 -0.106 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.882 -5.678 0.810 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.288 -4.929 -0.737 1.00 0.17 H new ATOM 148 N GLY A 9 11.482 0.069 0.373 1.00 0.14 N ATOM 149 CA GLY A 9 12.277 1.056 -0.406 1.00 0.18 C ATOM 150 C GLY A 9 13.747 0.646 -0.406 1.00 0.20 C ATOM 151 O GLY A 9 14.161 -0.220 0.338 1.00 0.24 O ATOM 0 H GLY A 9 11.247 0.356 1.323 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.905 1.111 -1.429 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.167 2.050 0.028 1.00 0.18 H new ATOM 155 N LYS A 10 14.546 1.282 -1.214 1.00 0.24 N ATOM 156 CA LYS A 10 15.998 0.954 -1.240 1.00 0.30 C ATOM 157 C LYS A 10 16.604 1.323 0.116 1.00 0.34 C ATOM 158 O LYS A 10 17.451 0.630 0.644 1.00 0.52 O ATOM 159 CB LYS A 10 16.671 1.756 -2.357 1.00 0.38 C ATOM 160 CG LYS A 10 16.382 3.248 -2.164 1.00 1.13 C ATOM 161 CD LYS A 10 16.834 4.022 -3.405 1.00 1.51 C ATOM 162 CE LYS A 10 16.666 5.522 -3.161 1.00 2.19 C ATOM 163 NZ LYS A 10 15.256 5.809 -2.775 1.00 2.71 N ATOM 0 H LYS A 10 14.256 2.017 -1.859 1.00 0.24 H new ATOM 0 HA LYS A 10 16.149 -0.109 -1.428 1.00 0.30 H new ATOM 0 HB2 LYS A 10 17.747 1.579 -2.348 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.302 1.426 -3.328 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.317 3.404 -1.994 1.00 1.13 H new ATOM 0 HG3 LYS A 10 16.903 3.619 -1.282 1.00 1.13 H new ATOM 0 HD2 LYS A 10 17.876 3.794 -3.629 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.247 3.716 -4.271 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.344 5.851 -2.373 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.928 6.079 -4.060 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 15.075 6.830 -2.856 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.611 5.292 -3.406 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.096 5.506 -1.793 1.00 2.71 H new ATOM 177 N THR A 11 16.162 2.420 0.675 1.00 0.41 N ATOM 178 CA THR A 11 16.690 2.868 2.006 1.00 0.53 C ATOM 179 C THR A 11 15.520 3.197 2.936 1.00 0.44 C ATOM 180 O THR A 11 15.678 3.274 4.138 1.00 0.49 O ATOM 181 CB THR A 11 17.557 4.115 1.819 1.00 0.71 C ATOM 182 OG1 THR A 11 16.889 5.030 0.961 1.00 0.78 O ATOM 183 CG2 THR A 11 18.901 3.720 1.202 1.00 0.92 C ATOM 0 H THR A 11 15.454 3.030 0.267 1.00 0.41 H new ATOM 0 HA THR A 11 17.290 2.070 2.444 1.00 0.53 H new ATOM 0 HB THR A 11 17.731 4.585 2.787 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.442 5.830 0.842 1.00 0.78 H new ATOM 0 HG21 THR A 11 19.516 4.610 1.070 1.00 0.92 H new ATOM 0 HG22 THR A 11 19.413 3.020 1.862 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.732 3.249 0.234 1.00 0.92 H new ATOM 191 N LEU A 12 14.344 3.373 2.391 1.00 0.33 N ATOM 192 CA LEU A 12 13.151 3.676 3.240 1.00 0.30 C ATOM 193 C LEU A 12 12.334 2.393 3.393 1.00 0.30 C ATOM 194 O LEU A 12 11.842 1.854 2.422 1.00 0.60 O ATOM 195 CB LEU A 12 12.303 4.751 2.547 1.00 0.35 C ATOM 196 CG LEU A 12 11.136 5.177 3.451 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.657 5.947 4.680 1.00 0.53 C ATOM 198 CD2 LEU A 12 10.188 6.074 2.647 1.00 0.55 C ATOM 0 H LEU A 12 14.157 3.320 1.390 1.00 0.33 H new ATOM 0 HA LEU A 12 13.459 4.040 4.220 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.923 5.616 2.311 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.918 4.367 1.602 1.00 0.35 H new ATOM 0 HG LEU A 12 10.609 4.288 3.798 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.816 6.241 5.309 1.00 0.53 H new ATOM 0 HD12 LEU A 12 12.331 5.308 5.251 1.00 0.53 H new ATOM 0 HD13 LEU A 12 12.193 6.838 4.351 1.00 0.53 H new ATOM 0 HD21 LEU A 12 9.355 6.382 3.279 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.727 6.956 2.301 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.806 5.522 1.788 1.00 0.55 H new ATOM 210 N LYS A 13 12.187 1.891 4.597 1.00 0.20 N ATOM 211 CA LYS A 13 11.398 0.631 4.800 1.00 0.18 C ATOM 212 C LYS A 13 10.433 0.790 5.972 1.00 0.21 C ATOM 213 O LYS A 13 10.765 1.332 7.007 1.00 0.29 O ATOM 214 CB LYS A 13 12.342 -0.538 5.088 1.00 0.20 C ATOM 215 CG LYS A 13 13.121 -0.893 3.819 1.00 0.28 C ATOM 216 CD LYS A 13 14.072 -2.066 4.101 1.00 0.81 C ATOM 217 CE LYS A 13 13.277 -3.368 4.287 1.00 1.32 C ATOM 218 NZ LYS A 13 14.182 -4.534 4.080 1.00 2.02 N ATOM 0 H LYS A 13 12.578 2.298 5.447 1.00 0.20 H new ATOM 0 HA LYS A 13 10.832 0.432 3.890 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.033 -0.272 5.888 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.773 -1.402 5.431 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.429 -1.158 3.019 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.688 -0.028 3.476 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.777 -2.177 3.277 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.659 -1.860 4.996 1.00 0.81 H new ATOM 0 HE2 LYS A 13 12.844 -3.403 5.287 1.00 1.32 H new ATOM 0 HE3 LYS A 13 12.449 -3.406 3.579 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 13.646 -5.416 4.205 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 14.575 -4.502 3.118 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 14.957 -4.499 4.772 1.00 2.02 H new ATOM 232 N GLY A 14 9.241 0.308 5.802 1.00 0.19 N ATOM 233 CA GLY A 14 8.240 0.415 6.897 1.00 0.24 C ATOM 234 C GLY A 14 6.921 -0.218 6.468 1.00 0.20 C ATOM 235 O GLY A 14 6.788 -0.742 5.380 1.00 0.19 O ATOM 0 H GLY A 14 8.913 -0.156 4.955 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.615 -0.080 7.792 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.082 1.462 7.155 1.00 0.24 H new ATOM 239 N GLU A 15 5.940 -0.162 7.325 1.00 0.19 N ATOM 240 CA GLU A 15 4.609 -0.744 6.997 1.00 0.18 C ATOM 241 C GLU A 15 3.530 0.107 7.664 1.00 0.18 C ATOM 242 O GLU A 15 3.773 0.770 8.653 1.00 0.24 O ATOM 243 CB GLU A 15 4.537 -2.187 7.517 1.00 0.23 C ATOM 244 CG GLU A 15 4.611 -2.203 9.061 1.00 0.43 C ATOM 245 CD GLU A 15 3.202 -2.146 9.666 1.00 0.86 C ATOM 246 OE1 GLU A 15 2.285 -1.768 8.956 1.00 1.51 O ATOM 247 OE2 GLU A 15 3.063 -2.498 10.825 1.00 1.68 O ATOM 0 H GLU A 15 6.005 0.267 8.248 1.00 0.19 H new ATOM 0 HA GLU A 15 4.457 -0.753 5.918 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.610 -2.655 7.185 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.356 -2.773 7.100 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.122 -3.105 9.397 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.199 -1.355 9.412 1.00 0.43 H new ATOM 254 N THR A 16 2.344 0.100 7.128 1.00 0.16 N ATOM 255 CA THR A 16 1.251 0.916 7.727 1.00 0.17 C ATOM 256 C THR A 16 -0.099 0.300 7.370 1.00 0.16 C ATOM 257 O THR A 16 -0.186 -0.605 6.564 1.00 0.25 O ATOM 258 CB THR A 16 1.329 2.347 7.188 1.00 0.18 C ATOM 259 OG1 THR A 16 0.265 3.114 7.731 1.00 0.34 O ATOM 260 CG2 THR A 16 1.222 2.328 5.664 1.00 0.30 C ATOM 0 H THR A 16 2.082 -0.435 6.300 1.00 0.16 H new ATOM 0 HA THR A 16 1.361 0.934 8.811 1.00 0.17 H new ATOM 0 HB THR A 16 2.281 2.792 7.476 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.516 3.053 7.142 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.278 3.348 5.283 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.041 1.740 5.249 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.271 1.883 5.372 1.00 0.30 H new ATOM 268 N THR A 17 -1.155 0.784 7.970 1.00 0.15 N ATOM 269 CA THR A 17 -2.515 0.237 7.684 1.00 0.14 C ATOM 270 C THR A 17 -3.503 1.396 7.581 1.00 0.15 C ATOM 271 O THR A 17 -3.252 2.483 8.061 1.00 0.21 O ATOM 272 CB THR A 17 -2.938 -0.690 8.825 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.248 0.087 9.973 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.794 -1.651 9.153 1.00 0.20 C ATOM 0 H THR A 17 -1.133 1.542 8.652 1.00 0.15 H new ATOM 0 HA THR A 17 -2.501 -0.322 6.748 1.00 0.14 H new ATOM 0 HB THR A 17 -3.816 -1.261 8.524 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.521 -0.505 10.705 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.095 -2.311 9.966 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.555 -2.246 8.272 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.915 -1.081 9.455 1.00 0.20 H new ATOM 282 N THR A 18 -4.624 1.175 6.959 1.00 0.13 N ATOM 283 CA THR A 18 -5.626 2.269 6.827 1.00 0.16 C ATOM 284 C THR A 18 -7.011 1.660 6.611 1.00 0.14 C ATOM 285 O THR A 18 -7.140 0.514 6.225 1.00 0.12 O ATOM 286 CB THR A 18 -5.251 3.165 5.635 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.011 4.363 5.696 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.544 2.447 4.308 1.00 0.18 C ATOM 0 H THR A 18 -4.891 0.286 6.536 1.00 0.13 H new ATOM 0 HA THR A 18 -5.637 2.872 7.735 1.00 0.16 H new ATOM 0 HB THR A 18 -4.186 3.392 5.685 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.775 4.939 4.939 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.272 3.096 3.475 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.962 1.527 4.256 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.606 2.208 4.250 1.00 0.18 H new ATOM 296 N GLU A 19 -8.049 2.421 6.842 1.00 0.17 N ATOM 297 CA GLU A 19 -9.435 1.902 6.640 1.00 0.19 C ATOM 298 C GLU A 19 -9.981 2.462 5.329 1.00 0.20 C ATOM 299 O GLU A 19 -9.840 3.634 5.038 1.00 0.28 O ATOM 300 CB GLU A 19 -10.326 2.355 7.799 1.00 0.27 C ATOM 301 CG GLU A 19 -9.920 1.617 9.076 1.00 1.13 C ATOM 302 CD GLU A 19 -10.812 2.071 10.234 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.542 3.032 10.051 1.00 2.22 O ATOM 304 OE2 GLU A 19 -10.751 1.450 11.281 1.00 2.16 O ATOM 0 H GLU A 19 -7.996 3.387 7.164 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.422 0.813 6.604 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.233 3.431 7.944 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.372 2.154 7.567 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -10.013 0.541 8.932 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.874 1.818 9.308 1.00 1.13 H new ATOM 311 N ALA A 20 -10.598 1.636 4.530 1.00 0.20 N ATOM 312 CA ALA A 20 -11.147 2.121 3.229 1.00 0.24 C ATOM 313 C ALA A 20 -12.398 1.306 2.883 1.00 0.28 C ATOM 314 O ALA A 20 -12.485 0.129 3.172 1.00 0.39 O ATOM 315 CB ALA A 20 -10.070 1.949 2.135 1.00 0.25 C ATOM 0 H ALA A 20 -10.747 0.645 4.721 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.418 3.175 3.297 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.462 2.301 1.180 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.186 2.529 2.400 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.801 0.896 2.051 1.00 0.25 H new ATOM 321 N VAL A 21 -13.368 1.929 2.273 1.00 0.27 N ATOM 322 CA VAL A 21 -14.614 1.196 1.919 1.00 0.33 C ATOM 323 C VAL A 21 -14.274 0.035 0.984 1.00 0.29 C ATOM 324 O VAL A 21 -14.936 -0.985 0.979 1.00 0.38 O ATOM 325 CB VAL A 21 -15.590 2.148 1.221 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.849 3.360 2.118 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.993 2.618 -0.108 1.00 0.55 C ATOM 0 H VAL A 21 -13.351 2.913 2.005 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.076 0.808 2.827 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.528 1.626 1.031 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.543 4.038 1.622 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.279 3.028 3.063 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.910 3.879 2.309 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.691 3.295 -0.601 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.053 3.138 0.079 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.809 1.756 -0.749 1.00 0.55 H new ATOM 337 N ASP A 22 -13.253 0.180 0.185 1.00 0.23 N ATOM 338 CA ASP A 22 -12.890 -0.922 -0.750 1.00 0.24 C ATOM 339 C ASP A 22 -11.436 -0.768 -1.202 1.00 0.20 C ATOM 340 O ASP A 22 -10.744 0.158 -0.825 1.00 0.26 O ATOM 341 CB ASP A 22 -13.810 -0.873 -1.969 1.00 0.27 C ATOM 342 CG ASP A 22 -13.607 0.450 -2.708 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.938 1.314 -2.165 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.127 0.579 -3.804 1.00 0.98 O ATOM 0 H ASP A 22 -12.658 1.007 0.139 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.004 -1.878 -0.240 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.595 -1.710 -2.634 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.850 -0.972 -1.657 1.00 0.27 H new ATOM 349 N ALA A 23 -10.969 -1.684 -2.004 1.00 0.19 N ATOM 350 CA ALA A 23 -9.561 -1.617 -2.482 1.00 0.18 C ATOM 351 C ALA A 23 -9.380 -0.417 -3.414 1.00 0.19 C ATOM 352 O ALA A 23 -8.357 0.237 -3.396 1.00 0.26 O ATOM 353 CB ALA A 23 -9.222 -2.904 -3.239 1.00 0.23 C ATOM 0 H ALA A 23 -11.505 -2.480 -2.350 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.897 -1.506 -1.625 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.191 -2.859 -3.591 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.341 -3.759 -2.574 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.892 -3.012 -4.092 1.00 0.23 H new ATOM 359 N ALA A 24 -10.353 -0.122 -4.237 1.00 0.22 N ATOM 360 CA ALA A 24 -10.218 1.031 -5.172 1.00 0.24 C ATOM 361 C ALA A 24 -9.852 2.297 -4.397 1.00 0.22 C ATOM 362 O ALA A 24 -9.072 3.104 -4.860 1.00 0.27 O ATOM 363 CB ALA A 24 -11.539 1.248 -5.910 1.00 0.29 C ATOM 0 H ALA A 24 -11.235 -0.631 -4.301 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.428 0.814 -5.891 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.440 2.091 -6.594 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.792 0.351 -6.475 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.329 1.457 -5.188 1.00 0.29 H new ATOM 369 N THR A 25 -10.389 2.488 -3.213 1.00 0.20 N ATOM 370 CA THR A 25 -10.059 3.697 -2.409 1.00 0.21 C ATOM 371 C THR A 25 -8.618 3.609 -1.918 1.00 0.17 C ATOM 372 O THR A 25 -7.899 4.587 -1.883 1.00 0.23 O ATOM 373 CB THR A 25 -11.004 3.799 -1.213 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.343 3.897 -1.675 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.653 5.042 -0.392 1.00 0.36 C ATOM 0 H THR A 25 -11.048 1.848 -2.770 1.00 0.20 H new ATOM 0 HA THR A 25 -10.175 4.583 -3.033 1.00 0.21 H new ATOM 0 HB THR A 25 -10.900 2.911 -0.590 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.733 3.000 -1.741 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.326 5.116 0.462 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.625 4.966 -0.038 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.757 5.931 -1.015 1.00 0.36 H new ATOM 383 N ALA A 26 -8.196 2.436 -1.532 1.00 0.12 N ATOM 384 CA ALA A 26 -6.807 2.269 -1.035 1.00 0.12 C ATOM 385 C ALA A 26 -5.828 2.671 -2.136 1.00 0.13 C ATOM 386 O ALA A 26 -4.807 3.280 -1.887 1.00 0.18 O ATOM 387 CB ALA A 26 -6.602 0.801 -0.663 1.00 0.12 C ATOM 0 H ALA A 26 -8.758 1.585 -1.541 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.635 2.898 -0.162 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.586 0.657 -0.295 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.313 0.520 0.114 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.761 0.177 -1.543 1.00 0.12 H new ATOM 393 N GLU A 27 -6.125 2.316 -3.343 1.00 0.13 N ATOM 394 CA GLU A 27 -5.189 2.664 -4.445 1.00 0.17 C ATOM 395 C GLU A 27 -4.971 4.178 -4.471 1.00 0.18 C ATOM 396 O GLU A 27 -3.858 4.653 -4.584 1.00 0.27 O ATOM 397 CB GLU A 27 -5.798 2.219 -5.775 1.00 0.21 C ATOM 398 CG GLU A 27 -5.798 0.691 -5.849 1.00 0.30 C ATOM 399 CD GLU A 27 -6.564 0.240 -7.093 1.00 0.31 C ATOM 400 OE1 GLU A 27 -7.030 1.101 -7.823 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.678 -0.958 -7.294 1.00 1.03 O ATOM 0 H GLU A 27 -6.964 1.806 -3.619 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.234 2.163 -4.288 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.816 2.598 -5.866 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.227 2.634 -6.606 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.774 0.318 -5.884 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.259 0.273 -4.954 1.00 0.30 H new ATOM 408 N LYS A 28 -6.025 4.939 -4.371 1.00 0.17 N ATOM 409 CA LYS A 28 -5.886 6.422 -4.396 1.00 0.21 C ATOM 410 C LYS A 28 -5.166 6.920 -3.136 1.00 0.19 C ATOM 411 O LYS A 28 -4.324 7.794 -3.195 1.00 0.23 O ATOM 412 CB LYS A 28 -7.286 7.042 -4.440 1.00 0.28 C ATOM 413 CG LYS A 28 -7.932 6.778 -5.806 1.00 1.25 C ATOM 414 CD LYS A 28 -9.455 6.936 -5.703 1.00 1.32 C ATOM 415 CE LYS A 28 -9.803 8.293 -5.084 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.071 9.372 -5.804 1.00 2.67 N ATOM 0 H LYS A 28 -6.981 4.596 -4.273 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.304 6.710 -5.271 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.905 6.620 -3.648 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.224 8.115 -4.259 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.535 7.473 -6.546 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.684 5.773 -6.147 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.905 6.853 -6.692 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.871 6.133 -5.095 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.877 8.466 -5.143 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.536 8.301 -4.027 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -9.658 10.230 -5.833 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -8.180 9.578 -5.308 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.863 9.062 -6.775 1.00 2.67 H new ATOM 430 N VAL A 29 -5.519 6.394 -1.995 1.00 0.18 N ATOM 431 CA VAL A 29 -4.886 6.862 -0.726 1.00 0.18 C ATOM 432 C VAL A 29 -3.415 6.425 -0.632 1.00 0.15 C ATOM 433 O VAL A 29 -2.541 7.229 -0.379 1.00 0.18 O ATOM 434 CB VAL A 29 -5.677 6.295 0.461 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.926 6.559 1.769 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.050 6.969 0.521 1.00 0.23 C ATOM 0 H VAL A 29 -6.219 5.660 -1.885 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.906 7.952 -0.709 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.796 5.220 0.329 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.496 6.153 2.604 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.948 6.080 1.730 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.799 7.633 1.905 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.615 6.569 1.363 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.922 8.044 0.648 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.592 6.774 -0.405 1.00 0.23 H new ATOM 446 N PHE A 30 -3.132 5.161 -0.804 1.00 0.10 N ATOM 447 CA PHE A 30 -1.712 4.710 -0.686 1.00 0.09 C ATOM 448 C PHE A 30 -0.856 5.344 -1.784 1.00 0.10 C ATOM 449 O PHE A 30 0.282 5.706 -1.557 1.00 0.15 O ATOM 450 CB PHE A 30 -1.608 3.176 -0.781 1.00 0.10 C ATOM 451 CG PHE A 30 -2.070 2.507 0.509 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.498 2.851 1.749 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.066 1.520 0.460 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.924 2.213 2.920 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.487 0.886 1.638 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.916 1.233 2.864 1.00 0.10 C ATOM 0 H PHE A 30 -3.810 4.430 -1.018 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.345 5.028 0.290 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.213 2.820 -1.615 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.577 2.892 -0.991 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.729 3.608 1.797 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.509 1.248 -0.487 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.484 2.480 3.869 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.255 0.128 1.597 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.242 0.743 3.769 1.00 0.10 H new ATOM 466 N LYS A 31 -1.374 5.475 -2.972 1.00 0.10 N ATOM 467 CA LYS A 31 -0.564 6.078 -4.066 1.00 0.12 C ATOM 468 C LYS A 31 -0.156 7.501 -3.681 1.00 0.13 C ATOM 469 O LYS A 31 0.980 7.896 -3.856 1.00 0.16 O ATOM 470 CB LYS A 31 -1.400 6.107 -5.348 1.00 0.13 C ATOM 471 CG LYS A 31 -0.547 6.600 -6.522 1.00 0.21 C ATOM 472 CD LYS A 31 -1.436 6.797 -7.756 1.00 0.67 C ATOM 473 CE LYS A 31 -2.053 5.458 -8.185 1.00 1.32 C ATOM 474 NZ LYS A 31 -3.279 5.192 -7.380 1.00 2.07 N ATOM 0 H LYS A 31 -2.319 5.192 -3.233 1.00 0.10 H new ATOM 0 HA LYS A 31 0.335 5.484 -4.229 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.786 5.110 -5.562 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.262 6.761 -5.215 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.057 7.538 -6.260 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.241 5.879 -6.740 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -2.226 7.515 -7.533 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -0.848 7.213 -8.574 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.301 5.484 -9.246 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -1.332 4.652 -8.045 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.123 4.362 -6.774 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -3.491 6.019 -6.786 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -4.080 5.009 -8.018 1.00 2.07 H new ATOM 488 N GLN A 32 -1.063 8.269 -3.146 1.00 0.13 N ATOM 489 CA GLN A 32 -0.707 9.655 -2.742 1.00 0.16 C ATOM 490 C GLN A 32 0.263 9.588 -1.564 1.00 0.16 C ATOM 491 O GLN A 32 1.231 10.320 -1.496 1.00 0.19 O ATOM 492 CB GLN A 32 -1.978 10.409 -2.328 1.00 0.19 C ATOM 493 CG GLN A 32 -1.617 11.789 -1.728 1.00 0.28 C ATOM 494 CD GLN A 32 -1.540 11.698 -0.198 1.00 1.02 C ATOM 495 OE1 GLN A 32 -1.425 10.622 0.353 1.00 1.84 O ATOM 496 NE2 GLN A 32 -1.604 12.791 0.512 1.00 1.77 N ATOM 0 H GLN A 32 -2.031 7.998 -2.972 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.239 10.180 -3.575 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.628 10.541 -3.193 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.535 9.822 -1.597 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.662 12.129 -2.128 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -2.365 12.527 -2.019 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.701 13.695 0.049 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -1.557 12.742 1.530 1.00 1.77 H new ATOM 505 N TYR A 33 0.008 8.706 -0.641 1.00 0.14 N ATOM 506 CA TYR A 33 0.908 8.571 0.536 1.00 0.15 C ATOM 507 C TYR A 33 2.316 8.208 0.063 1.00 0.16 C ATOM 508 O TYR A 33 3.290 8.818 0.455 1.00 0.19 O ATOM 509 CB TYR A 33 0.368 7.478 1.460 1.00 0.17 C ATOM 510 CG TYR A 33 1.265 7.337 2.663 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.036 8.126 3.797 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.324 6.422 2.650 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.865 8.000 4.916 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.154 6.295 3.771 1.00 0.25 C ATOM 515 CZ TYR A 33 2.923 7.085 4.905 1.00 0.26 C ATOM 516 OH TYR A 33 3.741 6.962 6.009 1.00 0.30 O ATOM 0 H TYR A 33 -0.789 8.070 -0.651 1.00 0.14 H new ATOM 0 HA TYR A 33 0.949 9.515 1.080 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.645 7.725 1.777 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.312 6.531 0.924 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.219 8.832 3.807 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.501 5.814 1.775 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.688 8.610 5.790 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.971 5.589 3.761 1.00 0.25 H new ATOM 0 HH TYR A 33 4.425 6.282 5.835 1.00 0.30 H new ATOM 526 N ALA A 34 2.428 7.226 -0.787 1.00 0.15 N ATOM 527 CA ALA A 34 3.773 6.835 -1.294 1.00 0.18 C ATOM 528 C ALA A 34 4.378 8.011 -2.064 1.00 0.20 C ATOM 529 O ALA A 34 5.532 8.352 -1.895 1.00 0.25 O ATOM 530 CB ALA A 34 3.637 5.613 -2.214 1.00 0.20 C ATOM 0 H ALA A 34 1.649 6.678 -1.152 1.00 0.15 H new ATOM 0 HA ALA A 34 4.426 6.578 -0.460 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.621 5.326 -2.586 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.204 4.783 -1.655 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.990 5.861 -3.055 1.00 0.20 H new ATOM 536 N ASN A 35 3.604 8.634 -2.911 1.00 0.20 N ATOM 537 CA ASN A 35 4.133 9.784 -3.694 1.00 0.25 C ATOM 538 C ASN A 35 4.590 10.884 -2.734 1.00 0.26 C ATOM 539 O ASN A 35 5.649 11.458 -2.894 1.00 0.33 O ATOM 540 CB ASN A 35 3.037 10.329 -4.612 1.00 0.29 C ATOM 541 CG ASN A 35 3.587 11.509 -5.414 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.785 11.710 -5.475 1.00 1.11 O ATOM 543 ND2 ASN A 35 2.760 12.300 -6.038 1.00 1.23 N ATOM 0 H ASN A 35 2.629 8.396 -3.094 1.00 0.20 H new ATOM 0 HA ASN A 35 4.977 9.453 -4.299 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.690 9.546 -5.287 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.177 10.645 -4.022 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.117 13.088 -6.578 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.755 12.131 -5.986 1.00 1.23 H new ATOM 550 N ASP A 36 3.803 11.181 -1.732 1.00 0.26 N ATOM 551 CA ASP A 36 4.195 12.241 -0.763 1.00 0.30 C ATOM 552 C ASP A 36 5.477 11.820 -0.048 1.00 0.32 C ATOM 553 O ASP A 36 6.224 12.641 0.447 1.00 0.45 O ATOM 554 CB ASP A 36 3.076 12.432 0.263 1.00 0.38 C ATOM 555 CG ASP A 36 1.890 13.137 -0.399 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.119 13.882 -1.338 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.775 12.920 0.044 1.00 1.19 O ATOM 0 H ASP A 36 2.906 10.733 -1.545 1.00 0.26 H new ATOM 0 HA ASP A 36 4.364 13.178 -1.293 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.763 11.466 0.659 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.438 13.021 1.106 1.00 0.38 H new ATOM 562 N ASN A 37 5.737 10.541 0.010 1.00 0.33 N ATOM 563 CA ASN A 37 6.967 10.045 0.692 1.00 0.40 C ATOM 564 C ASN A 37 8.061 9.784 -0.345 1.00 0.42 C ATOM 565 O ASN A 37 9.120 9.280 -0.029 1.00 0.59 O ATOM 566 CB ASN A 37 6.635 8.751 1.437 1.00 0.43 C ATOM 567 CG ASN A 37 5.740 9.079 2.633 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.845 10.144 3.209 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.852 8.211 3.028 1.00 0.59 N ATOM 0 H ASN A 37 5.145 9.813 -0.389 1.00 0.33 H new ATOM 0 HA ASN A 37 7.324 10.793 1.400 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.131 8.052 0.770 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.551 8.265 1.774 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.246 8.426 3.820 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.763 7.317 2.545 1.00 0.59 H new ATOM 576 N GLY A 38 7.826 10.150 -1.578 1.00 0.32 N ATOM 577 CA GLY A 38 8.867 9.952 -2.627 1.00 0.38 C ATOM 578 C GLY A 38 9.096 8.462 -2.893 1.00 0.39 C ATOM 579 O GLY A 38 10.190 8.054 -3.229 1.00 0.72 O ATOM 0 H GLY A 38 6.959 10.577 -1.903 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.560 10.447 -3.548 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.801 10.417 -2.311 1.00 0.38 H new ATOM 583 N VAL A 39 8.080 7.644 -2.752 1.00 0.24 N ATOM 584 CA VAL A 39 8.242 6.175 -3.001 1.00 0.22 C ATOM 585 C VAL A 39 7.495 5.779 -4.277 1.00 0.25 C ATOM 586 O VAL A 39 6.319 6.043 -4.430 1.00 0.40 O ATOM 587 CB VAL A 39 7.669 5.390 -1.819 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.796 3.889 -2.095 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.451 5.737 -0.549 1.00 0.32 C ATOM 0 H VAL A 39 7.142 7.931 -2.474 1.00 0.24 H new ATOM 0 HA VAL A 39 9.302 5.947 -3.116 1.00 0.22 H new ATOM 0 HB VAL A 39 6.619 5.651 -1.685 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.388 3.329 -1.254 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.244 3.638 -3.000 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.847 3.631 -2.228 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.043 5.178 0.293 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.500 5.475 -0.685 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.367 6.805 -0.350 1.00 0.32 H new ATOM 599 N ASP A 40 8.176 5.122 -5.181 1.00 0.27 N ATOM 600 CA ASP A 40 7.542 4.658 -6.455 1.00 0.29 C ATOM 601 C ASP A 40 7.432 3.136 -6.403 1.00 0.26 C ATOM 602 O ASP A 40 6.568 2.594 -5.757 1.00 0.36 O ATOM 603 CB ASP A 40 8.413 5.073 -7.643 1.00 0.39 C ATOM 604 CG ASP A 40 8.339 6.589 -7.823 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.339 7.165 -7.424 1.00 1.21 O ATOM 606 OD2 ASP A 40 9.282 7.150 -8.354 1.00 1.33 O ATOM 0 H ASP A 40 9.163 4.883 -5.089 1.00 0.27 H new ATOM 0 HA ASP A 40 6.554 5.104 -6.572 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.445 4.766 -7.476 1.00 0.39 H new ATOM 0 HB3 ASP A 40 8.074 4.571 -8.549 1.00 0.39 H new ATOM 611 N GLY A 41 8.337 2.449 -7.042 1.00 0.20 N ATOM 612 CA GLY A 41 8.355 0.962 -7.001 1.00 0.22 C ATOM 613 C GLY A 41 7.189 0.347 -7.767 1.00 0.18 C ATOM 614 O GLY A 41 6.197 0.987 -8.053 1.00 0.26 O ATOM 0 H GLY A 41 9.080 2.866 -7.603 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.294 0.601 -7.421 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.321 0.629 -5.964 1.00 0.22 H new ATOM 618 N GLU A 42 7.306 -0.919 -8.065 1.00 0.13 N ATOM 619 CA GLU A 42 6.211 -1.626 -8.775 1.00 0.15 C ATOM 620 C GLU A 42 5.104 -1.880 -7.762 1.00 0.14 C ATOM 621 O GLU A 42 5.369 -2.245 -6.636 1.00 0.18 O ATOM 622 CB GLU A 42 6.727 -2.962 -9.317 1.00 0.21 C ATOM 623 CG GLU A 42 7.741 -2.709 -10.436 1.00 0.31 C ATOM 624 CD GLU A 42 9.069 -2.243 -9.835 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.211 -2.316 -8.626 1.00 1.98 O ATOM 626 OE2 GLU A 42 9.924 -1.821 -10.596 1.00 2.07 O ATOM 0 H GLU A 42 8.119 -1.494 -7.844 1.00 0.13 H new ATOM 0 HA GLU A 42 5.844 -1.030 -9.611 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.192 -3.535 -8.515 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.896 -3.558 -9.694 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.893 -3.620 -11.015 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.358 -1.955 -11.123 1.00 0.31 H new ATOM 633 N TRP A 43 3.870 -1.673 -8.130 1.00 0.13 N ATOM 634 CA TRP A 43 2.751 -1.882 -7.163 1.00 0.11 C ATOM 635 C TRP A 43 2.079 -3.232 -7.391 1.00 0.11 C ATOM 636 O TRP A 43 1.771 -3.612 -8.503 1.00 0.13 O ATOM 637 CB TRP A 43 1.722 -0.770 -7.354 1.00 0.12 C ATOM 638 CG TRP A 43 2.279 0.510 -6.826 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.129 1.326 -7.490 1.00 0.13 C ATOM 640 CD2 TRP A 43 2.043 1.129 -5.532 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.428 2.410 -6.684 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.779 2.334 -5.466 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.265 0.764 -4.420 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.744 3.150 -4.335 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.225 1.581 -3.280 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.962 2.772 -3.238 1.00 0.12 C ATOM 0 H TRP A 43 3.586 -1.367 -9.061 1.00 0.13 H new ATOM 0 HA TRP A 43 3.152 -1.863 -6.150 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.475 -0.665 -8.410 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.798 -1.020 -6.834 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.512 1.159 -8.486 1.00 0.13 H new ATOM 0 HE1 TRP A 43 4.050 3.171 -6.955 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.694 -0.152 -4.443 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.316 4.066 -4.306 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.624 1.291 -2.431 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.926 3.398 -2.359 1.00 0.12 H new ATOM 657 N THR A 44 1.825 -3.942 -6.325 1.00 0.10 N ATOM 658 CA THR A 44 1.139 -5.265 -6.424 1.00 0.10 C ATOM 659 C THR A 44 0.069 -5.314 -5.335 1.00 0.11 C ATOM 660 O THR A 44 0.203 -4.685 -4.304 1.00 0.22 O ATOM 661 CB THR A 44 2.151 -6.394 -6.211 1.00 0.12 C ATOM 662 OG1 THR A 44 2.822 -6.200 -4.974 1.00 0.22 O ATOM 663 CG2 THR A 44 3.165 -6.396 -7.355 1.00 0.22 C ATOM 0 H THR A 44 2.067 -3.658 -5.376 1.00 0.10 H new ATOM 0 HA THR A 44 0.689 -5.390 -7.409 1.00 0.10 H new ATOM 0 HB THR A 44 1.630 -7.351 -6.193 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.469 -6.923 -4.836 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.885 -7.200 -7.202 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.646 -6.549 -8.301 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.689 -5.440 -7.379 1.00 0.22 H new ATOM 671 N TYR A 45 -1.004 -6.028 -5.561 1.00 0.09 N ATOM 672 CA TYR A 45 -2.102 -6.084 -4.543 1.00 0.09 C ATOM 673 C TYR A 45 -2.586 -7.521 -4.354 1.00 0.10 C ATOM 674 O TYR A 45 -2.742 -8.271 -5.298 1.00 0.10 O ATOM 675 CB TYR A 45 -3.266 -5.210 -5.025 1.00 0.10 C ATOM 676 CG TYR A 45 -4.465 -5.406 -4.125 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.459 -4.879 -2.829 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.579 -6.119 -4.585 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.566 -5.062 -1.994 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.687 -6.301 -3.750 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.680 -5.772 -2.455 1.00 0.11 C ATOM 682 OH TYR A 45 -7.772 -5.952 -1.633 1.00 0.12 O ATOM 0 H TYR A 45 -1.169 -6.575 -6.406 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.725 -5.718 -3.588 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -2.969 -4.161 -5.026 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.525 -5.468 -6.052 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.599 -4.331 -2.473 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.583 -6.528 -5.584 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.561 -4.655 -0.994 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.547 -6.849 -4.105 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.458 -6.466 -2.108 1.00 0.12 H new ATOM 692 N ASP A 46 -2.835 -7.895 -3.124 1.00 0.10 N ATOM 693 CA ASP A 46 -3.327 -9.272 -2.817 1.00 0.12 C ATOM 694 C ASP A 46 -4.757 -9.172 -2.275 1.00 0.13 C ATOM 695 O ASP A 46 -4.981 -8.698 -1.179 1.00 0.19 O ATOM 696 CB ASP A 46 -2.423 -9.895 -1.753 1.00 0.13 C ATOM 697 CG ASP A 46 -2.805 -11.360 -1.544 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.906 -11.724 -1.921 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.991 -12.092 -1.006 1.00 0.21 O ATOM 0 H ASP A 46 -2.716 -7.295 -2.308 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.314 -9.889 -3.716 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.380 -9.822 -2.060 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.518 -9.347 -0.815 1.00 0.13 H new ATOM 704 N ASP A 47 -5.724 -9.611 -3.031 1.00 0.17 N ATOM 705 CA ASP A 47 -7.142 -9.543 -2.570 1.00 0.20 C ATOM 706 C ASP A 47 -7.363 -10.492 -1.389 1.00 0.22 C ATOM 707 O ASP A 47 -8.180 -10.245 -0.524 1.00 0.31 O ATOM 708 CB ASP A 47 -8.066 -9.939 -3.726 1.00 0.26 C ATOM 709 CG ASP A 47 -9.524 -9.705 -3.323 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.841 -9.917 -2.165 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.301 -9.325 -4.183 1.00 1.16 O ATOM 0 H ASP A 47 -5.593 -10.018 -3.957 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.365 -8.526 -2.248 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.825 -9.354 -4.614 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.913 -10.987 -3.984 1.00 0.26 H new ATOM 716 N ALA A 48 -6.648 -11.582 -1.350 1.00 0.21 N ATOM 717 CA ALA A 48 -6.822 -12.559 -0.236 1.00 0.23 C ATOM 718 C ALA A 48 -6.406 -11.933 1.099 1.00 0.22 C ATOM 719 O ALA A 48 -7.035 -12.148 2.115 1.00 0.30 O ATOM 720 CB ALA A 48 -5.957 -13.791 -0.507 1.00 0.29 C ATOM 0 H ALA A 48 -5.947 -11.840 -2.045 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.873 -12.843 -0.178 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.081 -14.508 0.305 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.263 -14.250 -1.447 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.910 -13.494 -0.572 1.00 0.29 H new ATOM 726 N THR A 49 -5.344 -11.170 1.101 1.00 0.19 N ATOM 727 CA THR A 49 -4.867 -10.534 2.373 1.00 0.21 C ATOM 728 C THR A 49 -5.205 -9.043 2.375 1.00 0.18 C ATOM 729 O THR A 49 -4.888 -8.333 3.309 1.00 0.20 O ATOM 730 CB THR A 49 -3.349 -10.698 2.485 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.719 -10.009 1.415 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.987 -12.183 2.420 1.00 0.42 C ATOM 0 H THR A 49 -4.783 -10.957 0.276 1.00 0.19 H new ATOM 0 HA THR A 49 -5.360 -11.018 3.216 1.00 0.21 H new ATOM 0 HB THR A 49 -3.009 -10.285 3.435 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.747 -10.112 1.487 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.906 -12.298 2.500 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.470 -12.712 3.242 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.327 -12.599 1.472 1.00 0.42 H new ATOM 740 N LYS A 50 -5.836 -8.550 1.343 1.00 0.15 N ATOM 741 CA LYS A 50 -6.167 -7.094 1.314 1.00 0.14 C ATOM 742 C LYS A 50 -4.889 -6.316 1.633 1.00 0.13 C ATOM 743 O LYS A 50 -4.893 -5.381 2.410 1.00 0.16 O ATOM 744 CB LYS A 50 -7.229 -6.775 2.379 1.00 0.18 C ATOM 745 CG LYS A 50 -8.461 -7.686 2.216 1.00 0.29 C ATOM 746 CD LYS A 50 -9.393 -7.155 1.108 1.00 0.81 C ATOM 747 CE LYS A 50 -10.370 -6.122 1.684 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.362 -6.807 2.559 1.00 2.16 N ATOM 0 H LYS A 50 -6.134 -9.084 0.527 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.557 -6.818 0.334 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.803 -6.907 3.374 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.530 -5.731 2.297 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.140 -8.699 1.973 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -9.005 -7.742 3.159 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -8.802 -6.702 0.312 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.947 -7.981 0.663 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.825 -5.370 2.254 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.882 -5.600 0.875 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.324 -6.552 2.259 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.238 -7.837 2.485 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.217 -6.511 3.546 1.00 2.16 H new ATOM 762 N THR A 51 -3.788 -6.735 1.062 1.00 0.11 N ATOM 763 CA THR A 51 -2.474 -6.074 1.345 1.00 0.11 C ATOM 764 C THR A 51 -1.861 -5.508 0.066 1.00 0.09 C ATOM 765 O THR A 51 -1.739 -6.183 -0.937 1.00 0.09 O ATOM 766 CB THR A 51 -1.515 -7.116 1.927 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.061 -7.639 3.130 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.163 -6.464 2.217 1.00 0.23 C ATOM 0 H THR A 51 -3.741 -7.514 0.405 1.00 0.11 H new ATOM 0 HA THR A 51 -2.638 -5.257 2.048 1.00 0.11 H new ATOM 0 HB THR A 51 -1.377 -7.924 1.209 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.024 -7.781 3.017 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.518 -7.207 2.631 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.254 -6.065 1.293 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.296 -5.654 2.934 1.00 0.23 H new ATOM 776 N PHE A 52 -1.436 -4.273 0.116 1.00 0.07 N ATOM 777 CA PHE A 52 -0.779 -3.639 -1.064 1.00 0.07 C ATOM 778 C PHE A 52 0.730 -3.699 -0.825 1.00 0.07 C ATOM 779 O PHE A 52 1.182 -3.466 0.277 1.00 0.09 O ATOM 780 CB PHE A 52 -1.203 -2.167 -1.158 1.00 0.07 C ATOM 781 CG PHE A 52 -2.593 -2.050 -1.733 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.709 -2.090 -0.889 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.763 -1.887 -3.111 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.996 -1.968 -1.425 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.050 -1.761 -3.649 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.167 -1.801 -2.805 1.00 0.09 C ATOM 0 H PHE A 52 -1.517 -3.670 0.934 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.060 -4.153 -1.984 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.173 -1.711 -0.169 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.498 -1.619 -1.783 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.577 -2.215 0.176 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.901 -1.858 -3.761 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.857 -2.003 -0.774 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.181 -1.633 -4.713 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.160 -1.703 -3.218 1.00 0.09 H new ATOM 796 N THR A 53 1.523 -4.012 -1.820 1.00 0.07 N ATOM 797 CA THR A 53 3.005 -4.084 -1.613 1.00 0.08 C ATOM 798 C THR A 53 3.701 -3.283 -2.709 1.00 0.09 C ATOM 799 O THR A 53 3.410 -3.434 -3.879 1.00 0.13 O ATOM 800 CB THR A 53 3.455 -5.545 -1.691 1.00 0.10 C ATOM 801 OG1 THR A 53 2.826 -6.288 -0.658 1.00 0.14 O ATOM 802 CG2 THR A 53 4.974 -5.624 -1.530 1.00 0.12 C ATOM 0 H THR A 53 1.209 -4.221 -2.768 1.00 0.07 H new ATOM 0 HA THR A 53 3.262 -3.674 -0.636 1.00 0.08 H new ATOM 0 HB THR A 53 3.175 -5.960 -2.659 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.112 -7.224 -0.708 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.292 -6.665 -1.586 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.454 -5.055 -2.326 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.260 -5.209 -0.564 1.00 0.12 H new ATOM 810 N VAL A 54 4.629 -2.443 -2.333 1.00 0.09 N ATOM 811 CA VAL A 54 5.376 -1.626 -3.340 1.00 0.10 C ATOM 812 C VAL A 54 6.878 -1.886 -3.157 1.00 0.11 C ATOM 813 O VAL A 54 7.395 -1.828 -2.058 1.00 0.11 O ATOM 814 CB VAL A 54 5.044 -0.135 -3.139 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.863 0.455 -1.989 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.348 0.643 -4.422 1.00 0.12 C ATOM 0 H VAL A 54 4.905 -2.285 -1.364 1.00 0.09 H new ATOM 0 HA VAL A 54 5.086 -1.903 -4.354 1.00 0.10 H new ATOM 0 HB VAL A 54 3.984 -0.052 -2.897 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.611 1.508 -1.866 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.636 -0.082 -1.068 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.926 0.359 -2.213 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.111 1.697 -4.273 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.405 0.540 -4.668 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.745 0.247 -5.239 1.00 0.12 H new ATOM 826 N THR A 55 7.569 -2.189 -4.226 1.00 0.12 N ATOM 827 CA THR A 55 9.039 -2.478 -4.132 1.00 0.14 C ATOM 828 C THR A 55 9.826 -1.487 -4.985 1.00 0.14 C ATOM 829 O THR A 55 9.567 -1.323 -6.159 1.00 0.18 O ATOM 830 CB THR A 55 9.300 -3.896 -4.647 1.00 0.18 C ATOM 831 OG1 THR A 55 8.575 -4.826 -3.856 1.00 0.29 O ATOM 832 CG2 THR A 55 10.796 -4.206 -4.569 1.00 0.21 C ATOM 0 H THR A 55 7.179 -2.250 -5.167 1.00 0.12 H new ATOM 0 HA THR A 55 9.357 -2.387 -3.093 1.00 0.14 H new ATOM 0 HB THR A 55 8.974 -3.971 -5.684 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.740 -5.734 -4.186 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.978 -5.216 -4.936 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.348 -3.492 -5.181 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.130 -4.131 -3.534 1.00 0.21 H new ATOM 840 N GLU A 56 10.793 -0.827 -4.399 1.00 0.13 N ATOM 841 CA GLU A 56 11.610 0.162 -5.159 1.00 0.15 C ATOM 842 C GLU A 56 12.836 -0.533 -5.750 1.00 0.18 C ATOM 843 O GLU A 56 13.742 -0.840 -4.991 1.00 1.12 O ATOM 844 CB GLU A 56 12.054 1.278 -4.211 1.00 0.18 C ATOM 845 CG GLU A 56 12.557 2.471 -5.023 1.00 0.22 C ATOM 846 CD GLU A 56 13.001 3.586 -4.076 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.735 3.471 -2.891 1.00 1.84 O ATOM 848 OE2 GLU A 56 13.599 4.538 -4.551 1.00 1.95 O ATOM 849 OXT GLU A 56 12.852 -0.748 -6.951 1.00 1.10 O ATOM 0 H GLU A 56 11.052 -0.933 -3.418 1.00 0.13 H new ATOM 0 HA GLU A 56 11.016 0.586 -5.969 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.222 1.582 -3.576 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.842 0.916 -3.551 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.389 2.167 -5.658 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.768 2.833 -5.683 1.00 0.22 H new TER 856 GLU A 56