USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=18 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 4 LYS NZ :NH3+ -131:sc= -1.71 (180deg=-4.27!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.431 USER MOD Set 1.3: A 51 THR OG1 : rot 47:sc= 0.76 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -2.28! C(o=-2.3!,f=-3.9!) USER MOD Set 3.1: A 8 ASN : amide:sc= -0.295 K(o=-0.59,f=-4.1!) USER MOD Set 3.2: A 13 LYS NZ :NH3+ 155:sc= -0.298 (180deg=-1.55!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 143:sc= 1.24 (180deg=0.0784) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 130:sc= -1.93 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.325 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 150:sc= 0 USER MOD Single : A 25 THR OG1 : rot 61:sc= 1.2 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 44 THR OG1 : rot -56:sc= 0.266 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.131 USER MOD Single : A 50 LYS NZ :NH3+ -107:sc= -2.06! (180deg=-4.87!) 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 -13.297 -2.395 5.324 1.00 1.26 N ATOM 2 CA MET A 1 -12.174 -3.317 4.988 1.00 0.43 C ATOM 3 C MET A 1 -10.843 -2.642 5.329 1.00 0.41 C ATOM 4 O MET A 1 -10.542 -1.567 4.849 1.00 0.68 O ATOM 5 CB MET A 1 -12.204 -3.637 3.488 1.00 1.24 C ATOM 6 CG MET A 1 -13.437 -4.491 3.141 1.00 1.63 C ATOM 7 SD MET A 1 -14.833 -3.405 2.754 1.00 2.41 S ATOM 8 CE MET A 1 -15.680 -4.524 1.613 1.00 2.91 C ATOM 0 H1 MET A 1 -14.049 -2.489 4.611 1.00 1.26 H new ATOM 0 H2 MET A 1 -13.676 -2.637 6.262 1.00 1.26 H new ATOM 0 H3 MET A 1 -12.950 -1.415 5.334 1.00 1.26 H new ATOM 0 HA MET A 1 -12.279 -4.238 5.562 1.00 0.43 H new ATOM 0 HB2 MET A 1 -12.223 -2.711 2.913 1.00 1.24 H new ATOM 0 HB3 MET A 1 -11.295 -4.169 3.206 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.218 -5.137 2.291 1.00 1.63 H new ATOM 0 HG3 MET A 1 -13.690 -5.142 3.978 1.00 1.63 H new ATOM 0 HE1 MET A 1 -16.588 -4.048 1.244 1.00 2.91 H new ATOM 0 HE2 MET A 1 -15.023 -4.753 0.774 1.00 2.91 H new ATOM 0 HE3 MET A 1 -15.939 -5.446 2.133 1.00 2.91 H new ATOM 20 N THR A 2 -10.038 -3.268 6.147 1.00 0.23 N ATOM 21 CA THR A 2 -8.721 -2.670 6.515 1.00 0.19 C ATOM 22 C THR A 2 -7.664 -3.138 5.514 1.00 0.15 C ATOM 23 O THR A 2 -7.572 -4.311 5.209 1.00 0.20 O ATOM 24 CB THR A 2 -8.327 -3.130 7.922 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.409 -2.900 8.814 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.096 -2.356 8.402 1.00 0.23 C ATOM 0 H THR A 2 -10.237 -4.171 6.577 1.00 0.23 H new ATOM 0 HA THR A 2 -8.792 -1.582 6.496 1.00 0.19 H new ATOM 0 HB THR A 2 -8.091 -4.194 7.897 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.159 -3.195 9.714 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.824 -2.690 9.403 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.264 -2.536 7.721 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.322 -1.290 8.424 1.00 0.23 H new ATOM 34 N TYR A 3 -6.860 -2.234 5.010 1.00 0.10 N ATOM 35 CA TYR A 3 -5.790 -2.619 4.032 1.00 0.08 C ATOM 36 C TYR A 3 -4.425 -2.307 4.641 1.00 0.09 C ATOM 37 O TYR A 3 -4.272 -1.368 5.396 1.00 0.18 O ATOM 38 CB TYR A 3 -5.953 -1.819 2.739 1.00 0.08 C ATOM 39 CG TYR A 3 -7.249 -2.194 2.065 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.276 -3.245 1.142 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.422 -1.489 2.360 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.478 -3.593 0.513 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.623 -1.836 1.731 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.650 -2.888 0.807 1.00 0.15 C ATOM 45 OH TYR A 3 -10.834 -3.231 0.186 1.00 0.19 O ATOM 0 H TYR A 3 -6.898 -1.240 5.234 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.870 -3.683 3.810 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.942 -0.751 2.958 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.115 -2.016 2.071 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.370 -3.788 0.915 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.400 -0.678 3.073 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.500 -4.405 -0.199 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.528 -1.293 1.958 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.538 -3.338 0.860 1.00 0.19 H new ATOM 55 N LYS A 4 -3.430 -3.098 4.322 1.00 0.10 N ATOM 56 CA LYS A 4 -2.057 -2.877 4.876 1.00 0.10 C ATOM 57 C LYS A 4 -1.090 -2.592 3.728 1.00 0.10 C ATOM 58 O LYS A 4 -1.199 -3.165 2.661 1.00 0.11 O ATOM 59 CB LYS A 4 -1.604 -4.143 5.606 1.00 0.12 C ATOM 60 CG LYS A 4 -0.201 -3.931 6.183 1.00 0.23 C ATOM 61 CD LYS A 4 0.199 -5.140 7.041 1.00 0.45 C ATOM 62 CE LYS A 4 0.523 -6.350 6.152 1.00 1.22 C ATOM 63 NZ LYS A 4 -0.741 -7.019 5.732 1.00 1.98 N ATOM 0 H LYS A 4 -3.512 -3.897 3.694 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.070 -2.033 5.566 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.304 -4.384 6.406 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.601 -4.989 4.919 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.517 -3.794 5.375 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.179 -3.023 6.786 1.00 0.23 H new ATOM 0 HD2 LYS A 4 1.066 -4.888 7.652 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.611 -5.391 7.725 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.084 -6.029 5.275 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.155 -7.053 6.695 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -0.666 -8.042 5.903 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -1.536 -6.634 6.280 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -0.904 -6.849 4.719 1.00 1.98 H new ATOM 77 N LEU A 5 -0.134 -1.721 3.944 1.00 0.11 N ATOM 78 CA LEU A 5 0.867 -1.394 2.879 1.00 0.11 C ATOM 79 C LEU A 5 2.263 -1.749 3.383 1.00 0.11 C ATOM 80 O LEU A 5 2.670 -1.330 4.449 1.00 0.12 O ATOM 81 CB LEU A 5 0.810 0.110 2.562 1.00 0.11 C ATOM 82 CG LEU A 5 1.977 0.513 1.638 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.943 -0.324 0.353 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.838 1.993 1.278 1.00 0.13 C ATOM 0 H LEU A 5 -0.003 -1.218 4.821 1.00 0.11 H new ATOM 0 HA LEU A 5 0.641 -1.963 1.977 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.140 0.351 2.084 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.856 0.684 3.487 1.00 0.11 H new ATOM 0 HG LEU A 5 2.922 0.338 2.153 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.771 -0.032 -0.293 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.034 -1.381 0.605 1.00 0.13 H new ATOM 0 HD13 LEU A 5 1.000 -0.155 -0.167 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.659 2.287 0.625 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.890 2.155 0.765 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.865 2.593 2.188 1.00 0.13 H new ATOM 96 N ILE A 6 3.012 -2.492 2.610 1.00 0.11 N ATOM 97 CA ILE A 6 4.403 -2.855 3.016 1.00 0.13 C ATOM 98 C ILE A 6 5.350 -2.030 2.154 1.00 0.10 C ATOM 99 O ILE A 6 5.273 -2.061 0.942 1.00 0.10 O ATOM 100 CB ILE A 6 4.643 -4.343 2.755 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.645 -5.172 3.565 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.066 -4.714 3.174 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.717 -6.634 3.118 1.00 0.33 C ATOM 0 H ILE A 6 2.717 -2.866 1.708 1.00 0.11 H new ATOM 0 HA ILE A 6 4.563 -2.657 4.076 1.00 0.13 H new ATOM 0 HB ILE A 6 4.511 -4.548 1.693 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.870 -5.094 4.629 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.635 -4.786 3.423 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.235 -5.774 2.987 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.780 -4.126 2.598 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.198 -4.507 4.236 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.006 -7.226 3.694 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.471 -6.703 2.058 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.725 -7.016 3.283 1.00 0.33 H new ATOM 115 N LEU A 7 6.224 -1.268 2.758 1.00 0.11 N ATOM 116 CA LEU A 7 7.154 -0.411 1.960 1.00 0.12 C ATOM 117 C LEU A 7 8.559 -1.003 1.936 1.00 0.11 C ATOM 118 O LEU A 7 9.227 -1.088 2.947 1.00 0.14 O ATOM 119 CB LEU A 7 7.215 0.972 2.604 1.00 0.16 C ATOM 120 CG LEU A 7 5.835 1.641 2.518 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.823 2.912 3.375 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.502 1.998 1.054 1.00 0.25 C ATOM 0 H LEU A 7 6.335 -1.201 3.770 1.00 0.11 H new ATOM 0 HA LEU A 7 6.784 -0.351 0.936 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.525 0.886 3.646 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.961 1.587 2.100 1.00 0.16 H new ATOM 0 HG LEU A 7 5.083 0.945 2.890 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.843 3.384 3.312 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.035 2.653 4.412 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.583 3.603 3.011 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.521 2.471 1.009 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.255 2.685 0.667 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.495 1.090 0.451 1.00 0.25 H new ATOM 134 N ASN A 8 9.025 -1.376 0.771 1.00 0.10 N ATOM 135 CA ASN A 8 10.403 -1.927 0.629 1.00 0.11 C ATOM 136 C ASN A 8 11.197 -0.938 -0.222 1.00 0.12 C ATOM 137 O ASN A 8 11.511 -1.200 -1.366 1.00 0.14 O ATOM 138 CB ASN A 8 10.337 -3.280 -0.085 1.00 0.12 C ATOM 139 CG ASN A 8 11.746 -3.857 -0.234 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.686 -3.357 0.350 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.930 -4.897 -1.002 1.00 0.17 N ATOM 0 H ASN A 8 8.498 -1.320 -0.101 1.00 0.10 H new ATOM 0 HA ASN A 8 10.872 -2.067 1.603 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.710 -3.969 0.480 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.877 -3.162 -1.066 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.864 -5.291 -1.112 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.139 -5.316 -1.492 1.00 0.17 H new ATOM 148 N GLY A 9 11.529 0.198 0.329 1.00 0.14 N ATOM 149 CA GLY A 9 12.307 1.207 -0.439 1.00 0.18 C ATOM 150 C GLY A 9 13.781 0.821 -0.435 1.00 0.20 C ATOM 151 O GLY A 9 14.204 -0.039 0.311 1.00 0.24 O ATOM 0 H GLY A 9 11.293 0.470 1.283 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.938 1.264 -1.463 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.177 2.195 0.003 1.00 0.18 H new ATOM 155 N LYS A 10 14.576 1.466 -1.240 1.00 0.24 N ATOM 156 CA LYS A 10 16.027 1.153 -1.250 1.00 0.30 C ATOM 157 C LYS A 10 16.613 1.563 0.103 1.00 0.34 C ATOM 158 O LYS A 10 17.452 0.887 0.664 1.00 0.52 O ATOM 159 CB LYS A 10 16.707 1.933 -2.379 1.00 0.38 C ATOM 160 CG LYS A 10 16.254 1.359 -3.724 1.00 1.13 C ATOM 161 CD LYS A 10 16.974 2.078 -4.873 1.00 1.51 C ATOM 162 CE LYS A 10 16.433 3.504 -5.042 1.00 2.19 C ATOM 163 NZ LYS A 10 16.759 3.990 -6.413 1.00 2.71 N ATOM 0 H LYS A 10 14.283 2.195 -1.890 1.00 0.24 H new ATOM 0 HA LYS A 10 16.189 0.088 -1.416 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.449 2.990 -2.315 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.791 1.863 -2.285 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.467 0.291 -3.763 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.175 1.473 -3.832 1.00 1.13 H new ATOM 0 HD2 LYS A 10 18.045 2.111 -4.674 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.839 1.520 -5.800 1.00 1.51 H new ATOM 0 HE2 LYS A 10 15.355 3.518 -4.885 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.873 4.164 -4.294 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.395 4.957 -6.534 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 17.791 3.989 -6.545 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 16.319 3.364 -7.117 1.00 2.71 H new ATOM 177 N THR A 11 16.160 2.680 0.618 1.00 0.41 N ATOM 178 CA THR A 11 16.666 3.179 1.939 1.00 0.53 C ATOM 179 C THR A 11 15.493 3.395 2.900 1.00 0.44 C ATOM 180 O THR A 11 15.676 3.508 4.097 1.00 0.49 O ATOM 181 CB THR A 11 17.389 4.511 1.726 1.00 0.71 C ATOM 182 OG1 THR A 11 16.456 5.487 1.285 1.00 0.78 O ATOM 183 CG2 THR A 11 18.484 4.336 0.673 1.00 0.92 C ATOM 0 H THR A 11 15.456 3.273 0.178 1.00 0.41 H new ATOM 0 HA THR A 11 17.349 2.444 2.364 1.00 0.53 H new ATOM 0 HB THR A 11 17.840 4.836 2.664 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.916 6.342 1.149 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.998 5.285 0.522 1.00 0.92 H new ATOM 0 HG22 THR A 11 19.198 3.586 1.012 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.037 4.012 -0.267 1.00 0.92 H new ATOM 191 N LEU A 12 14.289 3.456 2.387 1.00 0.33 N ATOM 192 CA LEU A 12 13.093 3.668 3.267 1.00 0.30 C ATOM 193 C LEU A 12 12.348 2.347 3.460 1.00 0.30 C ATOM 194 O LEU A 12 11.878 1.753 2.509 1.00 0.60 O ATOM 195 CB LEU A 12 12.162 4.694 2.610 1.00 0.35 C ATOM 196 CG LEU A 12 10.905 4.912 3.470 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.296 5.431 4.864 1.00 0.53 C ATOM 198 CD2 LEU A 12 10.003 5.939 2.773 1.00 0.55 C ATOM 0 H LEU A 12 14.080 3.368 1.393 1.00 0.33 H new ATOM 0 HA LEU A 12 13.418 4.036 4.240 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.688 5.639 2.479 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.875 4.349 1.617 1.00 0.35 H new ATOM 0 HG LEU A 12 10.376 3.966 3.587 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.397 5.581 5.462 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.941 4.703 5.355 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.827 6.378 4.764 1.00 0.53 H new ATOM 0 HD21 LEU A 12 9.108 6.103 3.372 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.542 6.880 2.661 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.718 5.565 1.790 1.00 0.55 H new ATOM 210 N LYS A 13 12.222 1.891 4.684 1.00 0.20 N ATOM 211 CA LYS A 13 11.488 0.614 4.949 1.00 0.18 C ATOM 212 C LYS A 13 10.478 0.833 6.074 1.00 0.21 C ATOM 213 O LYS A 13 10.793 1.375 7.115 1.00 0.29 O ATOM 214 CB LYS A 13 12.477 -0.477 5.358 1.00 0.20 C ATOM 215 CG LYS A 13 13.364 -0.821 4.161 1.00 0.28 C ATOM 216 CD LYS A 13 14.368 -1.919 4.543 1.00 0.81 C ATOM 217 CE LYS A 13 13.685 -3.296 4.551 1.00 1.32 C ATOM 218 NZ LYS A 13 12.916 -3.492 3.288 1.00 2.02 N ATOM 0 H LYS A 13 12.598 2.351 5.513 1.00 0.20 H new ATOM 0 HA LYS A 13 10.966 0.304 4.043 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.088 -0.137 6.194 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.941 -1.364 5.696 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.748 -1.156 3.327 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.897 0.069 3.826 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.198 -1.923 3.836 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.788 -1.709 5.527 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.433 -4.082 4.656 1.00 1.32 H new ATOM 0 HE3 LYS A 13 13.017 -3.375 5.409 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 12.819 -4.509 3.095 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 11.972 -3.066 3.387 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 13.420 -3.037 2.500 1.00 2.02 H new ATOM 232 N GLY A 14 9.266 0.416 5.866 1.00 0.19 N ATOM 233 CA GLY A 14 8.239 0.606 6.927 1.00 0.24 C ATOM 234 C GLY A 14 6.910 -0.017 6.509 1.00 0.20 C ATOM 235 O GLY A 14 6.764 -0.538 5.421 1.00 0.19 O ATOM 0 H GLY A 14 8.941 -0.045 5.016 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.582 0.153 7.857 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.102 1.670 7.122 1.00 0.24 H new ATOM 239 N GLU A 15 5.938 0.045 7.378 1.00 0.19 N ATOM 240 CA GLU A 15 4.596 -0.528 7.068 1.00 0.18 C ATOM 241 C GLU A 15 3.526 0.373 7.696 1.00 0.18 C ATOM 242 O GLU A 15 3.768 1.042 8.681 1.00 0.24 O ATOM 243 CB GLU A 15 4.485 -1.931 7.675 1.00 0.23 C ATOM 244 CG GLU A 15 5.590 -2.837 7.114 1.00 0.43 C ATOM 245 CD GLU A 15 6.905 -2.584 7.857 1.00 0.86 C ATOM 246 OE1 GLU A 15 6.922 -1.720 8.719 1.00 1.51 O ATOM 247 OE2 GLU A 15 7.875 -3.257 7.549 1.00 1.68 O ATOM 0 H GLU A 15 6.017 0.473 8.300 1.00 0.19 H new ATOM 0 HA GLU A 15 4.458 -0.588 5.988 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.567 -1.874 8.760 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.507 -2.356 7.451 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.301 -3.883 7.217 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.722 -2.646 6.049 1.00 0.43 H new ATOM 254 N THR A 16 2.344 0.392 7.142 1.00 0.16 N ATOM 255 CA THR A 16 1.262 1.247 7.716 1.00 0.17 C ATOM 256 C THR A 16 -0.098 0.630 7.389 1.00 0.16 C ATOM 257 O THR A 16 -0.197 -0.290 6.602 1.00 0.25 O ATOM 258 CB THR A 16 1.348 2.660 7.129 1.00 0.18 C ATOM 259 OG1 THR A 16 0.244 3.429 7.587 1.00 0.34 O ATOM 260 CG2 THR A 16 1.326 2.590 5.603 1.00 0.30 C ATOM 0 H THR A 16 2.080 -0.147 6.317 1.00 0.16 H new ATOM 0 HA THR A 16 1.382 1.306 8.798 1.00 0.17 H new ATOM 0 HB THR A 16 2.278 3.128 7.451 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.503 3.334 6.960 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.387 3.598 5.192 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.175 2.003 5.253 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.400 2.119 5.274 1.00 0.30 H new ATOM 268 N THR A 17 -1.150 1.125 7.996 1.00 0.15 N ATOM 269 CA THR A 17 -2.516 0.571 7.738 1.00 0.14 C ATOM 270 C THR A 17 -3.506 1.720 7.554 1.00 0.15 C ATOM 271 O THR A 17 -3.263 2.837 7.967 1.00 0.21 O ATOM 272 CB THR A 17 -2.953 -0.279 8.934 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.793 0.472 10.130 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.103 -1.549 9.008 1.00 0.20 C ATOM 0 H THR A 17 -1.120 1.895 8.664 1.00 0.15 H new ATOM 0 HA THR A 17 -2.494 -0.042 6.837 1.00 0.14 H new ATOM 0 HB THR A 17 -4.000 -0.557 8.815 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.074 -0.070 10.897 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.419 -2.149 9.861 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.230 -2.126 8.092 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.054 -1.278 9.124 1.00 0.20 H new ATOM 282 N THR A 18 -4.621 1.451 6.937 1.00 0.13 N ATOM 283 CA THR A 18 -5.633 2.522 6.720 1.00 0.16 C ATOM 284 C THR A 18 -7.008 1.882 6.517 1.00 0.14 C ATOM 285 O THR A 18 -7.116 0.719 6.180 1.00 0.12 O ATOM 286 CB THR A 18 -5.249 3.341 5.478 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.037 4.523 5.435 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.493 2.523 4.198 1.00 0.18 C ATOM 0 H THR A 18 -4.877 0.533 6.572 1.00 0.13 H new ATOM 0 HA THR A 18 -5.667 3.181 7.587 1.00 0.16 H new ATOM 0 HB THR A 18 -4.191 3.597 5.537 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.530 5.238 4.996 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.216 3.118 3.328 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.889 1.616 4.225 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.547 2.255 4.133 1.00 0.18 H new ATOM 296 N GLU A 19 -8.061 2.634 6.707 1.00 0.17 N ATOM 297 CA GLU A 19 -9.438 2.082 6.514 1.00 0.19 C ATOM 298 C GLU A 19 -9.984 2.585 5.179 1.00 0.20 C ATOM 299 O GLU A 19 -9.846 3.744 4.842 1.00 0.28 O ATOM 300 CB GLU A 19 -10.348 2.568 7.645 1.00 0.27 C ATOM 301 CG GLU A 19 -9.818 2.060 8.992 1.00 1.13 C ATOM 302 CD GLU A 19 -8.631 2.915 9.445 1.00 1.66 C ATOM 303 OE1 GLU A 19 -8.389 3.940 8.828 1.00 2.16 O ATOM 304 OE2 GLU A 19 -7.980 2.528 10.402 1.00 2.22 O ATOM 0 H GLU A 19 -8.027 3.614 6.989 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.404 0.993 6.521 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.390 3.657 7.648 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.365 2.210 7.485 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -10.610 2.097 9.741 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -9.512 1.018 8.902 1.00 1.13 H new ATOM 311 N ALA A 20 -10.595 1.728 4.404 1.00 0.20 N ATOM 312 CA ALA A 20 -11.137 2.171 3.085 1.00 0.24 C ATOM 313 C ALA A 20 -12.389 1.347 2.749 1.00 0.28 C ATOM 314 O ALA A 20 -12.484 0.180 3.072 1.00 0.39 O ATOM 315 CB ALA A 20 -10.046 1.971 2.006 1.00 0.25 C ATOM 0 H ALA A 20 -10.742 0.743 4.626 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.414 3.225 3.121 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.429 2.291 1.037 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.168 2.564 2.262 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.771 0.917 1.957 1.00 0.25 H new ATOM 321 N VAL A 21 -13.355 1.957 2.116 1.00 0.27 N ATOM 322 CA VAL A 21 -14.607 1.224 1.772 1.00 0.33 C ATOM 323 C VAL A 21 -14.279 0.032 0.872 1.00 0.29 C ATOM 324 O VAL A 21 -14.947 -0.981 0.899 1.00 0.38 O ATOM 325 CB VAL A 21 -15.563 2.168 1.040 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.974 3.305 1.976 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.865 2.751 -0.192 1.00 0.55 C ATOM 0 H VAL A 21 -13.331 2.933 1.822 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.077 0.864 2.687 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.449 1.615 0.728 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.655 3.977 1.454 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.473 2.892 2.853 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.088 3.857 2.289 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.547 3.423 -0.713 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.978 3.303 0.119 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.572 1.942 -0.861 1.00 0.55 H new ATOM 337 N ASP A 22 -13.258 0.146 0.071 1.00 0.23 N ATOM 338 CA ASP A 22 -12.901 -0.987 -0.831 1.00 0.24 C ATOM 339 C ASP A 22 -11.433 -0.875 -1.239 1.00 0.20 C ATOM 340 O ASP A 22 -10.745 0.057 -0.876 1.00 0.26 O ATOM 341 CB ASP A 22 -13.792 -0.948 -2.078 1.00 0.27 C ATOM 342 CG ASP A 22 -13.428 0.263 -2.940 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.793 1.166 -2.423 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.794 0.267 -4.105 1.00 0.98 O ATOM 0 H ASP A 22 -12.658 0.968 0.000 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.055 -1.931 -0.308 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.668 -1.865 -2.653 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.841 -0.895 -1.785 1.00 0.27 H new ATOM 349 N ALA A 23 -10.949 -1.827 -1.987 1.00 0.19 N ATOM 350 CA ALA A 23 -9.526 -1.787 -2.413 1.00 0.18 C ATOM 351 C ALA A 23 -9.308 -0.602 -3.351 1.00 0.19 C ATOM 352 O ALA A 23 -8.280 0.045 -3.317 1.00 0.26 O ATOM 353 CB ALA A 23 -9.176 -3.083 -3.144 1.00 0.23 C ATOM 0 H ALA A 23 -11.480 -2.631 -2.321 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.888 -1.680 -1.536 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.132 -3.054 -3.457 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.331 -3.931 -2.477 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.815 -3.190 -4.021 1.00 0.23 H new ATOM 359 N ALA A 24 -10.261 -0.308 -4.194 1.00 0.22 N ATOM 360 CA ALA A 24 -10.100 0.833 -5.135 1.00 0.24 C ATOM 361 C ALA A 24 -9.752 2.100 -4.350 1.00 0.22 C ATOM 362 O ALA A 24 -8.961 2.908 -4.796 1.00 0.27 O ATOM 363 CB ALA A 24 -11.402 1.043 -5.912 1.00 0.29 C ATOM 0 H ALA A 24 -11.145 -0.811 -4.270 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.295 0.615 -5.837 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.284 1.879 -6.601 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.640 0.140 -6.474 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.211 1.260 -5.214 1.00 0.29 H new ATOM 369 N THR A 25 -10.314 2.286 -3.177 1.00 0.20 N ATOM 370 CA THR A 25 -10.003 3.489 -2.356 1.00 0.21 C ATOM 371 C THR A 25 -8.572 3.396 -1.830 1.00 0.17 C ATOM 372 O THR A 25 -7.852 4.373 -1.771 1.00 0.23 O ATOM 373 CB THR A 25 -10.983 3.585 -1.188 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.307 3.685 -1.694 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.670 4.830 -0.354 1.00 0.36 C ATOM 0 H THR A 25 -10.983 1.643 -2.753 1.00 0.20 H new ATOM 0 HA THR A 25 -10.099 4.382 -2.974 1.00 0.21 H new ATOM 0 HB THR A 25 -10.890 2.696 -0.564 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.520 2.882 -2.214 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.371 4.896 0.478 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.653 4.763 0.032 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.763 5.719 -0.978 1.00 0.36 H new ATOM 383 N ALA A 26 -8.162 2.221 -1.434 1.00 0.12 N ATOM 384 CA ALA A 26 -6.788 2.043 -0.897 1.00 0.12 C ATOM 385 C ALA A 26 -5.784 2.477 -1.964 1.00 0.13 C ATOM 386 O ALA A 26 -4.769 3.077 -1.670 1.00 0.18 O ATOM 387 CB ALA A 26 -6.594 0.565 -0.543 1.00 0.12 C ATOM 0 H ALA A 26 -8.727 1.372 -1.461 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.636 2.648 -0.003 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.590 0.415 -0.147 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.328 0.271 0.207 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.726 -0.044 -1.438 1.00 0.12 H new ATOM 393 N GLU A 27 -6.058 2.174 -3.189 1.00 0.13 N ATOM 394 CA GLU A 27 -5.099 2.574 -4.255 1.00 0.17 C ATOM 395 C GLU A 27 -4.917 4.093 -4.241 1.00 0.18 C ATOM 396 O GLU A 27 -3.821 4.596 -4.391 1.00 0.27 O ATOM 397 CB GLU A 27 -5.645 2.149 -5.621 1.00 0.21 C ATOM 398 CG GLU A 27 -5.568 0.629 -5.756 1.00 0.30 C ATOM 399 CD GLU A 27 -6.189 0.204 -7.088 1.00 0.31 C ATOM 400 OE1 GLU A 27 -7.399 0.070 -7.139 1.00 1.03 O ATOM 401 OE2 GLU A 27 -5.441 0.022 -8.036 1.00 1.06 O ATOM 0 H GLU A 27 -6.890 1.674 -3.504 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.140 2.088 -4.074 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.677 2.482 -5.730 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.071 2.624 -6.417 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.530 0.301 -5.705 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.094 0.152 -4.929 1.00 0.30 H new ATOM 408 N LYS A 28 -5.981 4.829 -4.072 1.00 0.17 N ATOM 409 CA LYS A 28 -5.871 6.316 -4.062 1.00 0.21 C ATOM 410 C LYS A 28 -5.128 6.790 -2.809 1.00 0.19 C ATOM 411 O LYS A 28 -4.280 7.659 -2.864 1.00 0.23 O ATOM 412 CB LYS A 28 -7.277 6.921 -4.040 1.00 0.28 C ATOM 413 CG LYS A 28 -8.166 6.206 -5.059 1.00 1.25 C ATOM 414 CD LYS A 28 -9.445 7.019 -5.303 1.00 1.32 C ATOM 415 CE LYS A 28 -10.041 7.494 -3.972 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.433 7.976 -4.196 1.00 2.67 N ATOM 0 H LYS A 28 -6.924 4.464 -3.940 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.325 6.631 -4.951 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.706 6.830 -3.042 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.228 7.985 -4.270 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.625 6.074 -5.996 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -8.422 5.211 -4.695 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.222 7.878 -5.936 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -10.174 6.410 -5.838 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.039 6.679 -3.249 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.431 8.294 -3.553 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.838 8.298 -3.294 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.422 8.766 -4.873 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -12.012 7.201 -4.578 1.00 2.67 H new ATOM 430 N VAL A 29 -5.474 6.245 -1.676 1.00 0.18 N ATOM 431 CA VAL A 29 -4.831 6.684 -0.405 1.00 0.18 C ATOM 432 C VAL A 29 -3.355 6.272 -0.377 1.00 0.15 C ATOM 433 O VAL A 29 -2.487 7.076 -0.103 1.00 0.18 O ATOM 434 CB VAL A 29 -5.575 6.032 0.768 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.806 6.254 2.072 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.971 6.649 0.889 1.00 0.23 C ATOM 0 H VAL A 29 -6.176 5.512 -1.575 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.882 7.770 -0.328 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.658 4.961 0.584 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.345 5.786 2.896 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.814 5.811 1.989 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.711 7.323 2.261 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.502 6.188 1.722 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.881 7.721 1.065 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.525 6.478 -0.034 1.00 0.23 H new ATOM 446 N PHE A 30 -3.063 5.032 -0.636 1.00 0.10 N ATOM 447 CA PHE A 30 -1.640 4.600 -0.594 1.00 0.09 C ATOM 448 C PHE A 30 -0.842 5.271 -1.713 1.00 0.10 C ATOM 449 O PHE A 30 0.299 5.644 -1.524 1.00 0.15 O ATOM 450 CB PHE A 30 -1.521 3.081 -0.737 1.00 0.10 C ATOM 451 CG PHE A 30 -2.034 2.374 0.512 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.513 2.676 1.788 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.027 1.397 0.388 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.992 2.001 2.917 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.503 0.728 1.520 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.986 1.029 2.784 1.00 0.10 C ATOM 0 H PHE A 30 -3.738 4.305 -0.873 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.235 4.899 0.373 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.088 2.748 -1.607 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.480 2.809 -0.912 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.745 3.428 1.894 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.428 1.158 -0.586 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.592 2.232 3.893 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.272 -0.023 1.418 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.355 0.510 3.656 1.00 0.10 H new ATOM 466 N LYS A 31 -1.409 5.424 -2.878 1.00 0.10 N ATOM 467 CA LYS A 31 -0.647 6.063 -3.986 1.00 0.12 C ATOM 468 C LYS A 31 -0.241 7.480 -3.577 1.00 0.13 C ATOM 469 O LYS A 31 0.883 7.892 -3.783 1.00 0.16 O ATOM 470 CB LYS A 31 -1.524 6.120 -5.241 1.00 0.13 C ATOM 471 CG LYS A 31 -0.746 6.762 -6.395 1.00 0.21 C ATOM 472 CD LYS A 31 -1.634 6.814 -7.641 1.00 0.67 C ATOM 473 CE LYS A 31 -0.862 7.453 -8.800 1.00 1.32 C ATOM 474 NZ LYS A 31 -1.824 7.943 -9.825 1.00 2.07 N ATOM 0 H LYS A 31 -2.360 5.136 -3.109 1.00 0.10 H new ATOM 0 HA LYS A 31 0.249 5.479 -4.197 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.840 5.115 -5.520 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.428 6.694 -5.037 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.429 7.768 -6.119 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.157 6.188 -6.603 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.952 5.808 -7.914 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -2.537 7.388 -7.432 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -0.252 8.279 -8.434 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.181 6.726 -9.243 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -1.301 8.377 -10.612 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -2.388 7.145 -10.182 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -2.456 8.650 -9.398 1.00 2.07 H new ATOM 488 N GLN A 32 -1.138 8.232 -2.998 1.00 0.13 N ATOM 489 CA GLN A 32 -0.775 9.613 -2.583 1.00 0.16 C ATOM 490 C GLN A 32 0.240 9.528 -1.445 1.00 0.16 C ATOM 491 O GLN A 32 1.197 10.274 -1.385 1.00 0.19 O ATOM 492 CB GLN A 32 -2.028 10.340 -2.088 1.00 0.19 C ATOM 493 CG GLN A 32 -2.981 10.584 -3.259 1.00 0.28 C ATOM 494 CD GLN A 32 -4.244 11.281 -2.751 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.187 12.067 -1.825 1.00 1.84 O ATOM 496 NE2 GLN A 32 -5.389 11.028 -3.322 1.00 1.77 N ATOM 0 H GLN A 32 -2.098 7.951 -2.797 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.350 10.157 -3.426 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.525 9.747 -1.320 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.752 11.289 -1.628 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.494 11.198 -4.017 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -3.241 9.638 -3.734 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -5.437 10.369 -4.099 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -6.237 11.489 -2.992 1.00 1.77 H new ATOM 505 N TYR A 33 0.028 8.613 -0.542 1.00 0.14 N ATOM 506 CA TYR A 33 0.961 8.449 0.605 1.00 0.15 C ATOM 507 C TYR A 33 2.363 8.121 0.089 1.00 0.16 C ATOM 508 O TYR A 33 3.342 8.711 0.498 1.00 0.19 O ATOM 509 CB TYR A 33 0.463 7.303 1.484 1.00 0.17 C ATOM 510 CG TYR A 33 1.384 7.121 2.663 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.486 6.269 2.560 1.00 0.22 C ATOM 512 CD2 TYR A 33 1.127 7.795 3.863 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.335 6.090 3.657 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.977 7.617 4.960 1.00 0.24 C ATOM 515 CZ TYR A 33 3.082 6.763 4.857 1.00 0.26 C ATOM 516 OH TYR A 33 3.918 6.583 5.939 1.00 0.30 O ATOM 0 H TYR A 33 -0.760 7.965 -0.550 1.00 0.14 H new ATOM 0 HA TYR A 33 1.001 9.373 1.182 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.549 7.513 1.831 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.416 6.382 0.903 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.682 5.749 1.634 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.273 8.452 3.942 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.187 5.431 3.578 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.781 8.138 5.886 1.00 0.24 H new ATOM 0 HH TYR A 33 3.600 7.124 6.692 1.00 0.30 H new ATOM 526 N ALA A 34 2.463 7.178 -0.807 1.00 0.15 N ATOM 527 CA ALA A 34 3.800 6.804 -1.352 1.00 0.18 C ATOM 528 C ALA A 34 4.434 8.020 -2.033 1.00 0.20 C ATOM 529 O ALA A 34 5.599 8.312 -1.845 1.00 0.25 O ATOM 530 CB ALA A 34 3.633 5.659 -2.361 1.00 0.20 C ATOM 0 H ALA A 34 1.677 6.650 -1.186 1.00 0.15 H new ATOM 0 HA ALA A 34 4.450 6.475 -0.542 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.608 5.382 -2.762 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.188 4.798 -1.863 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.985 5.983 -3.175 1.00 0.20 H new ATOM 536 N ASN A 35 3.680 8.730 -2.824 1.00 0.20 N ATOM 537 CA ASN A 35 4.249 9.920 -3.512 1.00 0.25 C ATOM 538 C ASN A 35 4.742 10.915 -2.464 1.00 0.26 C ATOM 539 O ASN A 35 5.796 11.504 -2.601 1.00 0.33 O ATOM 540 CB ASN A 35 3.172 10.578 -4.376 1.00 0.29 C ATOM 541 CG ASN A 35 3.764 11.800 -5.081 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.753 11.693 -5.779 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.199 12.966 -4.925 1.00 1.23 N ATOM 0 H ASN A 35 2.698 8.538 -3.023 1.00 0.20 H new ATOM 0 HA ASN A 35 5.080 9.613 -4.147 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.795 9.867 -5.111 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.325 10.876 -3.757 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.588 13.787 -5.389 1.00 1.23 H new ATOM 0 HD22 ASN A 35 2.369 13.056 -4.339 1.00 1.23 H new ATOM 550 N ASP A 36 3.985 11.115 -1.420 1.00 0.26 N ATOM 551 CA ASP A 36 4.401 12.078 -0.365 1.00 0.30 C ATOM 552 C ASP A 36 5.719 11.620 0.260 1.00 0.32 C ATOM 553 O ASP A 36 6.485 12.418 0.764 1.00 0.45 O ATOM 554 CB ASP A 36 3.320 12.137 0.714 1.00 0.38 C ATOM 555 CG ASP A 36 2.078 12.827 0.151 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.224 13.593 -0.788 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.001 12.579 0.667 1.00 1.29 O ATOM 0 H ASP A 36 3.093 10.650 -1.253 1.00 0.26 H new ATOM 0 HA ASP A 36 4.537 13.066 -0.806 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.070 11.130 1.049 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.688 12.680 1.584 1.00 0.38 H new ATOM 562 N ASN A 37 5.995 10.341 0.232 1.00 0.33 N ATOM 563 CA ASN A 37 7.267 9.824 0.824 1.00 0.40 C ATOM 564 C ASN A 37 8.295 9.605 -0.287 1.00 0.42 C ATOM 565 O ASN A 37 9.341 9.028 -0.067 1.00 0.59 O ATOM 566 CB ASN A 37 6.996 8.492 1.528 1.00 0.43 C ATOM 567 CG ASN A 37 6.182 8.739 2.799 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.255 9.802 3.384 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.406 7.795 3.257 1.00 0.59 N ATOM 0 H ASN A 37 5.391 9.628 -0.178 1.00 0.33 H new ATOM 0 HA ASN A 37 7.652 10.548 1.542 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.454 7.821 0.862 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.938 8.002 1.777 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.861 7.949 4.105 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.344 6.903 2.767 1.00 0.59 H new ATOM 576 N GLY A 38 8.015 10.066 -1.478 1.00 0.32 N ATOM 577 CA GLY A 38 8.987 9.885 -2.592 1.00 0.38 C ATOM 578 C GLY A 38 9.186 8.395 -2.866 1.00 0.39 C ATOM 579 O GLY A 38 10.282 7.951 -3.146 1.00 0.72 O ATOM 0 H GLY A 38 7.157 10.559 -1.725 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.623 10.384 -3.490 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.940 10.348 -2.335 1.00 0.38 H new ATOM 583 N VAL A 39 8.134 7.614 -2.783 1.00 0.24 N ATOM 584 CA VAL A 39 8.246 6.141 -3.032 1.00 0.22 C ATOM 585 C VAL A 39 7.483 5.761 -4.304 1.00 0.25 C ATOM 586 O VAL A 39 6.312 6.047 -4.449 1.00 0.40 O ATOM 587 CB VAL A 39 7.641 5.388 -1.846 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.749 3.880 -2.090 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.403 5.754 -0.565 1.00 0.32 C ATOM 0 H VAL A 39 7.195 7.937 -2.551 1.00 0.24 H new ATOM 0 HA VAL A 39 9.297 5.878 -3.152 1.00 0.22 H new ATOM 0 HB VAL A 39 6.592 5.665 -1.737 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.318 3.343 -1.245 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.208 3.619 -3.000 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.798 3.603 -2.199 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.972 5.218 0.280 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.452 5.477 -0.674 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.327 6.827 -0.391 1.00 0.32 H new ATOM 599 N ASP A 40 8.143 5.091 -5.215 1.00 0.27 N ATOM 600 CA ASP A 40 7.483 4.644 -6.484 1.00 0.29 C ATOM 601 C ASP A 40 7.341 3.117 -6.441 1.00 0.26 C ATOM 602 O ASP A 40 6.473 2.586 -5.788 1.00 0.36 O ATOM 603 CB ASP A 40 8.343 5.060 -7.680 1.00 0.39 C ATOM 604 CG ASP A 40 7.653 4.639 -8.979 1.00 0.66 C ATOM 605 OD1 ASP A 40 6.802 3.767 -8.921 1.00 1.21 O ATOM 606 OD2 ASP A 40 7.987 5.197 -10.011 1.00 1.33 O ATOM 0 H ASP A 40 9.126 4.830 -5.133 1.00 0.27 H new ATOM 0 HA ASP A 40 6.500 5.104 -6.585 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.498 6.139 -7.672 1.00 0.39 H new ATOM 0 HB3 ASP A 40 9.327 4.596 -7.612 1.00 0.39 H new ATOM 611 N GLY A 41 8.224 2.417 -7.098 1.00 0.20 N ATOM 612 CA GLY A 41 8.215 0.927 -7.076 1.00 0.22 C ATOM 613 C GLY A 41 7.020 0.343 -7.821 1.00 0.18 C ATOM 614 O GLY A 41 6.038 1.006 -8.089 1.00 0.26 O ATOM 0 H GLY A 41 8.969 2.826 -7.662 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.136 0.554 -7.523 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.200 0.581 -6.042 1.00 0.22 H new ATOM 618 N GLU A 42 7.108 -0.922 -8.128 1.00 0.13 N ATOM 619 CA GLU A 42 5.991 -1.605 -8.827 1.00 0.15 C ATOM 620 C GLU A 42 4.889 -1.837 -7.803 1.00 0.14 C ATOM 621 O GLU A 42 5.158 -2.185 -6.673 1.00 0.18 O ATOM 622 CB GLU A 42 6.479 -2.945 -9.378 1.00 0.21 C ATOM 623 CG GLU A 42 7.445 -2.693 -10.535 1.00 0.31 C ATOM 624 CD GLU A 42 7.989 -4.027 -11.047 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.599 -5.050 -10.509 1.00 2.07 O ATOM 626 OE2 GLU A 42 8.786 -4.005 -11.970 1.00 1.98 O ATOM 0 H GLU A 42 7.913 -1.513 -7.922 1.00 0.13 H new ATOM 0 HA GLU A 42 5.622 -1.002 -9.657 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.975 -3.515 -8.593 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.633 -3.541 -9.719 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.935 -2.164 -11.340 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.266 -2.056 -10.205 1.00 0.31 H new ATOM 633 N TRP A 43 3.655 -1.629 -8.167 1.00 0.13 N ATOM 634 CA TRP A 43 2.540 -1.812 -7.192 1.00 0.11 C ATOM 635 C TRP A 43 1.864 -3.167 -7.389 1.00 0.11 C ATOM 636 O TRP A 43 1.567 -3.572 -8.495 1.00 0.13 O ATOM 637 CB TRP A 43 1.521 -0.696 -7.414 1.00 0.12 C ATOM 638 CG TRP A 43 2.096 0.593 -6.924 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.948 1.385 -7.617 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.879 1.244 -5.646 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.267 2.484 -6.838 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.627 2.443 -5.614 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.109 0.909 -4.523 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.607 3.283 -4.499 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.084 1.749 -3.401 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.830 2.934 -3.388 1.00 0.12 C ATOM 0 H TRP A 43 3.368 -1.339 -9.102 1.00 0.13 H new ATOM 0 HA TRP A 43 2.937 -1.775 -6.177 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.272 -0.619 -8.472 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.595 -0.921 -6.884 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.318 1.191 -8.613 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.896 3.231 -7.131 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.531 -0.003 -4.522 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.186 4.195 -4.494 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.486 1.481 -2.542 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.806 3.578 -2.522 1.00 0.12 H new ATOM 657 N THR A 44 1.608 -3.861 -6.310 1.00 0.10 N ATOM 658 CA THR A 44 0.932 -5.193 -6.391 1.00 0.10 C ATOM 659 C THR A 44 -0.179 -5.233 -5.340 1.00 0.11 C ATOM 660 O THR A 44 -0.074 -4.614 -4.300 1.00 0.22 O ATOM 661 CB THR A 44 1.948 -6.301 -6.103 1.00 0.12 C ATOM 662 OG1 THR A 44 2.468 -6.133 -4.791 1.00 0.22 O ATOM 663 CG2 THR A 44 3.090 -6.224 -7.118 1.00 0.22 C ATOM 0 H THR A 44 1.841 -3.558 -5.364 1.00 0.10 H new ATOM 0 HA THR A 44 0.515 -5.343 -7.387 1.00 0.10 H new ATOM 0 HB THR A 44 1.460 -7.272 -6.181 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.857 -5.238 -4.706 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.813 -7.013 -6.913 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.691 -6.350 -8.125 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.580 -5.254 -7.041 1.00 0.22 H new ATOM 671 N TYR A 45 -1.252 -5.940 -5.608 1.00 0.09 N ATOM 672 CA TYR A 45 -2.388 -6.005 -4.631 1.00 0.09 C ATOM 673 C TYR A 45 -2.800 -7.459 -4.398 1.00 0.10 C ATOM 674 O TYR A 45 -2.951 -8.231 -5.323 1.00 0.10 O ATOM 675 CB TYR A 45 -3.577 -5.223 -5.199 1.00 0.10 C ATOM 676 CG TYR A 45 -4.795 -5.431 -4.324 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.841 -4.864 -3.046 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.873 -6.195 -4.789 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.963 -5.057 -2.234 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.996 -6.389 -3.976 1.00 0.11 C ATOM 681 CZ TYR A 45 -7.042 -5.819 -2.699 1.00 0.11 C ATOM 682 OH TYR A 45 -8.148 -6.009 -1.897 1.00 0.12 O ATOM 0 H TYR A 45 -1.391 -6.477 -6.464 1.00 0.09 H new ATOM 0 HA TYR A 45 -2.074 -5.571 -3.682 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.334 -4.162 -5.252 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.788 -5.553 -6.216 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -4.009 -4.277 -2.686 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.838 -6.634 -5.775 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.997 -4.618 -1.248 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.827 -6.979 -4.334 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.805 -6.560 -2.371 1.00 0.12 H new ATOM 692 N ASP A 46 -2.991 -7.826 -3.155 1.00 0.10 N ATOM 693 CA ASP A 46 -3.406 -9.222 -2.818 1.00 0.12 C ATOM 694 C ASP A 46 -4.828 -9.189 -2.250 1.00 0.13 C ATOM 695 O ASP A 46 -5.053 -8.757 -1.137 1.00 0.19 O ATOM 696 CB ASP A 46 -2.450 -9.777 -1.760 1.00 0.13 C ATOM 697 CG ASP A 46 -2.728 -11.264 -1.541 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.760 -11.727 -1.999 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.905 -11.914 -0.918 1.00 0.21 O ATOM 0 H ASP A 46 -2.875 -7.210 -2.350 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.378 -9.852 -3.707 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.417 -9.634 -2.078 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.573 -9.233 -0.824 1.00 0.13 H new ATOM 704 N ASP A 47 -5.791 -9.640 -3.007 1.00 0.17 N ATOM 705 CA ASP A 47 -7.203 -9.639 -2.525 1.00 0.20 C ATOM 706 C ASP A 47 -7.369 -10.630 -1.370 1.00 0.22 C ATOM 707 O ASP A 47 -8.171 -10.430 -0.480 1.00 0.31 O ATOM 708 CB ASP A 47 -8.129 -10.040 -3.674 1.00 0.26 C ATOM 709 CG ASP A 47 -9.585 -9.851 -3.248 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.831 -9.799 -2.054 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.431 -9.760 -4.122 1.00 1.16 O ATOM 0 H ASP A 47 -5.659 -10.013 -3.947 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.458 -8.639 -2.174 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.916 -9.434 -4.555 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.952 -11.079 -3.951 1.00 0.26 H new ATOM 716 N ALA A 48 -6.624 -11.701 -1.380 1.00 0.21 N ATOM 717 CA ALA A 48 -6.747 -12.708 -0.288 1.00 0.23 C ATOM 718 C ALA A 48 -6.345 -12.081 1.047 1.00 0.22 C ATOM 719 O ALA A 48 -6.953 -12.331 2.068 1.00 0.30 O ATOM 720 CB ALA A 48 -5.827 -13.893 -0.587 1.00 0.29 C ATOM 0 H ALA A 48 -5.934 -11.923 -2.098 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.781 -13.048 -0.228 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.914 -14.632 0.210 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.115 -14.347 -1.535 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.795 -13.546 -0.649 1.00 0.29 H new ATOM 726 N THR A 49 -5.314 -11.275 1.046 1.00 0.19 N ATOM 727 CA THR A 49 -4.847 -10.630 2.315 1.00 0.21 C ATOM 728 C THR A 49 -5.189 -9.139 2.307 1.00 0.18 C ATOM 729 O THR A 49 -4.888 -8.429 3.246 1.00 0.20 O ATOM 730 CB THR A 49 -3.328 -10.792 2.434 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.698 -10.152 1.334 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.969 -12.278 2.434 1.00 0.42 C ATOM 0 H THR A 49 -4.771 -11.033 0.217 1.00 0.19 H new ATOM 0 HA THR A 49 -5.344 -11.108 3.159 1.00 0.21 H new ATOM 0 HB THR A 49 -2.986 -10.338 3.364 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.726 -10.253 1.409 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.888 -12.391 2.519 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.453 -12.769 3.278 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.310 -12.735 1.505 1.00 0.42 H new ATOM 740 N LYS A 50 -5.806 -8.645 1.264 1.00 0.15 N ATOM 741 CA LYS A 50 -6.141 -7.190 1.232 1.00 0.14 C ATOM 742 C LYS A 50 -4.883 -6.400 1.592 1.00 0.13 C ATOM 743 O LYS A 50 -4.920 -5.461 2.361 1.00 0.16 O ATOM 744 CB LYS A 50 -7.253 -6.884 2.239 1.00 0.18 C ATOM 745 CG LYS A 50 -8.567 -7.494 1.748 1.00 0.29 C ATOM 746 CD LYS A 50 -9.726 -6.990 2.616 1.00 0.81 C ATOM 747 CE LYS A 50 -9.565 -7.488 4.059 1.00 1.46 C ATOM 748 NZ LYS A 50 -8.661 -6.568 4.804 1.00 2.16 N ATOM 0 H LYS A 50 -6.089 -9.179 0.442 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.490 -6.910 0.238 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.994 -7.290 3.217 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.363 -5.806 2.360 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.737 -7.225 0.705 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.513 -8.582 1.792 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.754 -5.900 2.601 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -10.674 -7.339 2.207 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.537 -7.535 4.549 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -9.156 -8.499 4.063 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -7.741 -7.030 4.952 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.525 -5.695 4.255 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -9.084 -6.336 5.725 1.00 2.16 H new ATOM 762 N THR A 51 -3.766 -6.816 1.058 1.00 0.11 N ATOM 763 CA THR A 51 -2.468 -6.143 1.378 1.00 0.11 C ATOM 764 C THR A 51 -1.832 -5.586 0.105 1.00 0.09 C ATOM 765 O THR A 51 -1.694 -6.269 -0.889 1.00 0.09 O ATOM 766 CB THR A 51 -1.523 -7.174 2.003 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.114 -7.693 3.186 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.189 -6.513 2.352 1.00 0.23 C ATOM 0 H THR A 51 -3.694 -7.599 0.408 1.00 0.11 H new ATOM 0 HA THR A 51 -2.648 -5.321 2.071 1.00 0.11 H new ATOM 0 HB THR A 51 -1.348 -7.981 1.291 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.048 -7.930 3.008 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.478 -7.252 2.796 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.266 -6.111 1.447 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.359 -5.704 3.063 1.00 0.23 H new ATOM 776 N PHE A 52 -1.414 -4.350 0.148 1.00 0.07 N ATOM 777 CA PHE A 52 -0.747 -3.726 -1.030 1.00 0.07 C ATOM 778 C PHE A 52 0.756 -3.771 -0.776 1.00 0.07 C ATOM 779 O PHE A 52 1.202 -3.504 0.322 1.00 0.09 O ATOM 780 CB PHE A 52 -1.178 -2.258 -1.147 1.00 0.07 C ATOM 781 CG PHE A 52 -2.571 -2.153 -1.719 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.684 -2.213 -0.872 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.748 -1.980 -3.097 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.975 -2.102 -1.405 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.037 -1.864 -3.629 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.151 -1.926 -2.783 1.00 0.09 C ATOM 0 H PHE A 52 -1.508 -3.739 0.959 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.014 -4.254 -1.945 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.146 -1.786 -0.165 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.477 -1.718 -1.783 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.548 -2.345 0.191 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.889 -1.936 -3.750 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.834 -2.152 -0.753 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.173 -1.727 -4.692 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.146 -1.838 -3.193 1.00 0.09 H new ATOM 796 N THR A 53 1.552 -4.097 -1.761 1.00 0.07 N ATOM 797 CA THR A 53 3.032 -4.145 -1.557 1.00 0.08 C ATOM 798 C THR A 53 3.695 -3.366 -2.687 1.00 0.09 C ATOM 799 O THR A 53 3.388 -3.556 -3.847 1.00 0.13 O ATOM 800 CB THR A 53 3.506 -5.601 -1.582 1.00 0.10 C ATOM 801 OG1 THR A 53 2.818 -6.336 -0.580 1.00 0.14 O ATOM 802 CG2 THR A 53 5.012 -5.659 -1.313 1.00 0.12 C ATOM 0 H THR A 53 1.240 -4.333 -2.703 1.00 0.07 H new ATOM 0 HA THR A 53 3.296 -3.706 -0.595 1.00 0.08 H new ATOM 0 HB THR A 53 3.299 -6.032 -2.561 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.118 -7.269 -0.594 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.345 -6.697 -1.332 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.541 -5.094 -2.081 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.224 -5.227 -0.335 1.00 0.12 H new ATOM 810 N VAL A 54 4.606 -2.495 -2.348 1.00 0.09 N ATOM 811 CA VAL A 54 5.319 -1.688 -3.386 1.00 0.10 C ATOM 812 C VAL A 54 6.821 -1.983 -3.270 1.00 0.11 C ATOM 813 O VAL A 54 7.385 -1.914 -2.195 1.00 0.11 O ATOM 814 CB VAL A 54 5.018 -0.195 -3.147 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.884 0.362 -2.013 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.278 0.601 -4.428 1.00 0.12 C ATOM 0 H VAL A 54 4.891 -2.304 -1.387 1.00 0.09 H new ATOM 0 HA VAL A 54 4.986 -1.945 -4.391 1.00 0.10 H new ATOM 0 HB VAL A 54 3.970 -0.100 -2.863 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.653 1.417 -1.863 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.679 -0.188 -1.095 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.937 0.254 -2.273 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.063 1.655 -4.251 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.322 0.488 -4.721 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.635 0.228 -5.225 1.00 0.12 H new ATOM 826 N THR A 55 7.465 -2.338 -4.360 1.00 0.12 N ATOM 827 CA THR A 55 8.929 -2.669 -4.309 1.00 0.14 C ATOM 828 C THR A 55 9.731 -1.736 -5.222 1.00 0.14 C ATOM 829 O THR A 55 9.463 -1.621 -6.401 1.00 0.18 O ATOM 830 CB THR A 55 9.116 -4.111 -4.788 1.00 0.18 C ATOM 831 OG1 THR A 55 8.390 -4.989 -3.939 1.00 0.29 O ATOM 832 CG2 THR A 55 10.600 -4.479 -4.761 1.00 0.21 C ATOM 0 H THR A 55 7.039 -2.413 -5.284 1.00 0.12 H new ATOM 0 HA THR A 55 9.286 -2.547 -3.286 1.00 0.14 H new ATOM 0 HB THR A 55 8.745 -4.203 -5.809 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.508 -5.912 -4.246 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.726 -5.506 -5.103 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.153 -3.807 -5.417 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.979 -4.386 -3.743 1.00 0.21 H new ATOM 840 N GLU A 56 10.733 -1.085 -4.683 1.00 0.13 N ATOM 841 CA GLU A 56 11.584 -0.171 -5.506 1.00 0.15 C ATOM 842 C GLU A 56 12.852 -0.908 -5.938 1.00 0.18 C ATOM 843 O GLU A 56 12.849 -2.128 -5.896 1.00 1.12 O ATOM 844 CB GLU A 56 11.959 1.063 -4.682 1.00 0.18 C ATOM 845 CG GLU A 56 10.718 1.936 -4.474 1.00 0.22 C ATOM 846 CD GLU A 56 9.748 1.234 -3.524 1.00 1.20 C ATOM 847 OE1 GLU A 56 10.196 0.384 -2.772 1.00 1.95 O ATOM 848 OE2 GLU A 56 8.573 1.558 -3.567 1.00 1.84 O ATOM 849 OXT GLU A 56 13.807 -0.242 -6.303 1.00 1.10 O ATOM 0 H GLU A 56 10.999 -1.149 -3.700 1.00 0.13 H new ATOM 0 HA GLU A 56 11.030 0.144 -6.390 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.368 0.759 -3.719 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.735 1.632 -5.193 1.00 0.18 H new ATOM 0 HG2 GLU A 56 11.007 2.904 -4.064 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.231 2.127 -5.430 1.00 0.22 H new TER 856 GLU A 56