USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 291 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 Single : A 1 GLY N :NH3+ 138:sc= 0.0104 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.033) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 34:sc=-0.00888 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0188 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -0.134 (180deg=-0.631) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -54:sc= 0.0493 USER MOD Single : A 23 ASN : amide:sc= 0.315 K(o=0.32,f=-6.6!) USER MOD Single : A 26 TYR OH : rot 150:sc= -0.399 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.494 3.017 9.156 1.00 2.96 N ATOM 2 CA GLY A 1 3.092 2.852 7.739 1.00 2.38 C ATOM 3 C GLY A 1 2.371 1.542 7.522 1.00 1.73 C ATOM 4 O GLY A 1 2.758 0.519 8.085 1.00 2.00 O ATOM 0 H1 GLY A 1 4.457 3.408 9.200 1.00 2.96 H new ATOM 0 H2 GLY A 1 2.834 3.666 9.631 1.00 2.96 H new ATOM 0 H3 GLY A 1 3.474 2.093 9.633 1.00 2.96 H new ATOM 0 HA2 GLY A 1 2.446 3.679 7.443 1.00 2.38 H new ATOM 0 HA3 GLY A 1 3.975 2.894 7.101 1.00 2.38 H new ATOM 10 N THR A 2 1.319 1.570 6.723 1.00 1.13 N ATOM 11 CA THR A 2 0.526 0.380 6.476 1.00 0.62 C ATOM 12 C THR A 2 1.204 -0.511 5.436 1.00 0.47 C ATOM 13 O THR A 2 1.202 -0.213 4.243 1.00 0.51 O ATOM 14 CB THR A 2 -0.892 0.756 6.017 1.00 0.67 C ATOM 15 OG1 THR A 2 -1.373 1.859 6.801 1.00 1.13 O ATOM 16 CG2 THR A 2 -1.835 -0.424 6.179 1.00 1.00 C ATOM 0 H THR A 2 0.994 2.404 6.234 1.00 1.13 H new ATOM 0 HA THR A 2 0.448 -0.176 7.410 1.00 0.62 H new ATOM 0 HB THR A 2 -0.855 1.036 4.964 1.00 0.67 H new ATOM 0 HG1 THR A 2 -2.276 2.100 6.507 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.834 -0.139 5.849 1.00 1.00 H new ATOM 0 HG22 THR A 2 -1.479 -1.260 5.577 1.00 1.00 H new ATOM 0 HG23 THR A 2 -1.870 -0.721 7.227 1.00 1.00 H new ATOM 24 N THR A 3 1.786 -1.602 5.906 1.00 0.58 N ATOM 25 CA THR A 3 2.608 -2.464 5.077 1.00 0.55 C ATOM 26 C THR A 3 1.780 -3.528 4.358 1.00 0.43 C ATOM 27 O THR A 3 0.884 -4.137 4.945 1.00 0.53 O ATOM 28 CB THR A 3 3.673 -3.155 5.945 1.00 0.70 C ATOM 29 OG1 THR A 3 4.287 -2.190 6.815 1.00 1.12 O ATOM 30 CG2 THR A 3 4.738 -3.815 5.087 1.00 0.98 C ATOM 0 H THR A 3 1.701 -1.914 6.873 1.00 0.58 H new ATOM 0 HA THR A 3 3.081 -1.837 4.321 1.00 0.55 H new ATOM 0 HB THR A 3 3.182 -3.928 6.535 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.964 -2.633 7.368 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.477 -4.295 5.729 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.275 -4.564 4.444 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.228 -3.061 4.471 1.00 0.98 H new ATOM 38 N CYS A 4 2.086 -3.747 3.088 1.00 0.39 N ATOM 39 CA CYS A 4 1.459 -4.808 2.311 1.00 0.45 C ATOM 40 C CYS A 4 2.501 -5.477 1.419 1.00 0.38 C ATOM 41 O CYS A 4 3.533 -4.882 1.109 1.00 0.51 O ATOM 42 CB CYS A 4 0.307 -4.246 1.471 1.00 0.73 C ATOM 43 SG CYS A 4 0.723 -2.732 0.545 1.00 1.01 S ATOM 0 H CYS A 4 2.771 -3.199 2.569 1.00 0.39 H new ATOM 0 HA CYS A 4 1.048 -5.554 2.992 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.020 -5.011 0.766 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.537 -4.036 2.128 1.00 0.73 H new ATOM 48 N TYR A 5 2.256 -6.725 1.035 1.00 0.47 N ATOM 49 CA TYR A 5 3.182 -7.443 0.169 1.00 0.50 C ATOM 50 C TYR A 5 2.560 -7.727 -1.188 1.00 0.61 C ATOM 51 O TYR A 5 1.428 -8.199 -1.282 1.00 0.85 O ATOM 52 CB TYR A 5 3.614 -8.774 0.795 1.00 0.58 C ATOM 53 CG TYR A 5 4.547 -8.643 1.976 1.00 0.56 C ATOM 54 CD1 TYR A 5 5.920 -8.539 1.789 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.055 -8.601 3.277 1.00 0.63 C ATOM 56 CE1 TYR A 5 6.776 -8.398 2.862 1.00 0.66 C ATOM 57 CE2 TYR A 5 4.907 -8.462 4.357 1.00 0.69 C ATOM 58 CZ TYR A 5 6.265 -8.447 4.155 1.00 0.70 C ATOM 59 OH TYR A 5 7.122 -8.210 5.212 1.00 0.81 O ATOM 0 H TYR A 5 1.430 -7.257 1.308 1.00 0.47 H new ATOM 0 HA TYR A 5 4.054 -6.801 0.044 1.00 0.50 H new ATOM 0 HB2 TYR A 5 2.723 -9.317 1.111 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.101 -9.379 0.030 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.324 -8.569 0.788 1.00 0.59 H new ATOM 0 HD2 TYR A 5 2.991 -8.678 3.446 1.00 0.63 H new ATOM 0 HE1 TYR A 5 7.834 -8.251 2.699 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.506 -8.366 5.355 1.00 0.69 H new ATOM 0 HH TYR A 5 6.627 -8.276 6.055 1.00 0.81 H new ATOM 69 N CYS A 6 3.306 -7.436 -2.235 1.00 0.51 N ATOM 70 CA CYS A 6 2.931 -7.849 -3.573 1.00 0.62 C ATOM 71 C CYS A 6 3.905 -8.913 -4.048 1.00 0.70 C ATOM 72 O CYS A 6 4.938 -8.611 -4.657 1.00 0.69 O ATOM 73 CB CYS A 6 2.914 -6.661 -4.532 1.00 0.61 C ATOM 74 SG CYS A 6 1.560 -5.482 -4.225 1.00 1.20 S ATOM 0 H CYS A 6 4.180 -6.912 -2.184 1.00 0.51 H new ATOM 0 HA CYS A 6 1.922 -8.260 -3.553 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.865 -6.134 -4.458 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.834 -7.033 -5.554 1.00 0.61 H new ATOM 79 N GLY A 7 3.588 -10.159 -3.723 1.00 0.85 N ATOM 80 CA GLY A 7 4.472 -11.256 -4.034 1.00 0.97 C ATOM 81 C GLY A 7 5.733 -11.201 -3.207 1.00 0.93 C ATOM 82 O GLY A 7 5.750 -11.629 -2.051 1.00 1.01 O ATOM 0 H GLY A 7 2.727 -10.427 -3.246 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.959 -12.201 -3.854 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.729 -11.229 -5.093 1.00 0.97 H new ATOM 86 N LYS A 8 6.783 -10.653 -3.792 1.00 0.91 N ATOM 87 CA LYS A 8 8.046 -10.496 -3.100 1.00 0.94 C ATOM 88 C LYS A 8 8.312 -9.035 -2.770 1.00 0.79 C ATOM 89 O LYS A 8 9.125 -8.730 -1.899 1.00 0.86 O ATOM 90 CB LYS A 8 9.194 -11.047 -3.945 1.00 1.16 C ATOM 91 CG LYS A 8 9.109 -12.540 -4.202 1.00 1.65 C ATOM 92 CD LYS A 8 10.182 -12.994 -5.181 1.00 2.18 C ATOM 93 CE LYS A 8 11.585 -12.679 -4.675 1.00 3.07 C ATOM 94 NZ LYS A 8 11.913 -13.428 -3.434 1.00 3.65 N ATOM 0 H LYS A 8 6.783 -10.308 -4.752 1.00 0.91 H new ATOM 0 HA LYS A 8 7.984 -11.059 -2.169 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.211 -10.524 -4.901 1.00 1.16 H new ATOM 0 HB3 LYS A 8 10.137 -10.828 -3.445 1.00 1.16 H new ATOM 0 HG2 LYS A 8 9.220 -13.080 -3.262 1.00 1.65 H new ATOM 0 HG3 LYS A 8 8.124 -12.788 -4.598 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.089 -14.067 -5.349 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.025 -12.506 -6.143 1.00 2.18 H new ATOM 0 HE2 LYS A 8 12.312 -12.924 -5.449 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.670 -11.609 -4.485 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 12.913 -13.277 -3.191 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 11.312 -13.090 -2.655 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 11.744 -14.443 -3.586 1.00 3.65 H new ATOM 108 N THR A 9 7.626 -8.133 -3.454 1.00 0.66 N ATOM 109 CA THR A 9 7.890 -6.719 -3.275 1.00 0.55 C ATOM 110 C THR A 9 7.015 -6.143 -2.170 1.00 0.42 C ATOM 111 O THR A 9 5.787 -6.185 -2.247 1.00 0.42 O ATOM 112 CB THR A 9 7.666 -5.925 -4.576 1.00 0.55 C ATOM 113 OG1 THR A 9 8.262 -6.614 -5.687 1.00 0.72 O ATOM 114 CG2 THR A 9 8.274 -4.537 -4.458 1.00 0.50 C ATOM 0 H THR A 9 6.893 -8.352 -4.128 1.00 0.66 H new ATOM 0 HA THR A 9 8.939 -6.624 -2.993 1.00 0.55 H new ATOM 0 HB THR A 9 6.593 -5.834 -4.742 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.112 -6.101 -6.509 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.108 -3.987 -5.384 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.806 -4.004 -3.631 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.345 -4.623 -4.274 1.00 0.50 H new ATOM 122 N ILE A 10 7.657 -5.626 -1.136 1.00 0.39 N ATOM 123 CA ILE A 10 6.953 -5.014 -0.024 1.00 0.32 C ATOM 124 C ILE A 10 6.576 -3.569 -0.362 1.00 0.24 C ATOM 125 O ILE A 10 7.417 -2.778 -0.800 1.00 0.31 O ATOM 126 CB ILE A 10 7.807 -5.078 1.267 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.160 -4.267 2.393 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.230 -4.602 1.003 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.930 -4.321 3.695 1.00 1.06 C ATOM 0 H ILE A 10 8.673 -5.619 -1.044 1.00 0.39 H new ATOM 0 HA ILE A 10 6.034 -5.573 0.155 1.00 0.32 H new ATOM 0 HB ILE A 10 7.854 -6.119 1.587 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.070 -3.228 2.076 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.149 -4.637 2.562 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.809 -4.657 1.925 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.692 -5.237 0.247 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.209 -3.572 0.648 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.414 -3.725 4.448 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.998 -5.354 4.035 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.933 -3.923 3.541 1.00 1.06 H new ATOM 141 N GLY A 11 5.305 -3.244 -0.179 1.00 0.22 N ATOM 142 CA GLY A 11 4.816 -1.923 -0.501 1.00 0.32 C ATOM 143 C GLY A 11 3.990 -1.327 0.620 1.00 0.28 C ATOM 144 O GLY A 11 3.923 -1.885 1.720 1.00 0.36 O ATOM 0 H GLY A 11 4.599 -3.880 0.191 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.660 -1.268 -0.715 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.213 -1.972 -1.407 1.00 0.32 H new ATOM 148 N ILE A 12 3.361 -0.197 0.342 1.00 0.25 N ATOM 149 CA ILE A 12 2.555 0.497 1.331 1.00 0.25 C ATOM 150 C ILE A 12 1.122 0.649 0.817 1.00 0.22 C ATOM 151 O ILE A 12 0.892 1.019 -0.337 1.00 0.22 O ATOM 152 CB ILE A 12 3.191 1.871 1.697 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.437 2.571 2.849 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.277 2.773 0.475 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.220 3.373 2.424 1.00 0.29 C ATOM 0 H ILE A 12 3.394 0.262 -0.568 1.00 0.25 H new ATOM 0 HA ILE A 12 2.524 -0.093 2.247 1.00 0.25 H new ATOM 0 HB ILE A 12 4.203 1.673 2.049 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.123 1.816 3.569 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.129 3.236 3.366 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.725 3.726 0.757 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.892 2.295 -0.288 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.276 2.945 0.079 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.758 3.826 3.301 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.525 4.156 1.729 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.502 2.714 1.936 1.00 0.29 H new ATOM 167 N TYR A 13 0.168 0.320 1.673 1.00 0.24 N ATOM 168 CA TYR A 13 -1.241 0.339 1.317 1.00 0.23 C ATOM 169 C TYR A 13 -1.859 1.704 1.606 1.00 0.21 C ATOM 170 O TYR A 13 -2.029 2.094 2.760 1.00 0.26 O ATOM 171 CB TYR A 13 -1.966 -0.782 2.074 1.00 0.28 C ATOM 172 CG TYR A 13 -3.473 -0.645 2.149 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.266 -0.625 1.009 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.097 -0.537 3.381 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.641 -0.501 1.102 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.464 -0.414 3.482 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.233 -0.396 2.346 1.00 0.64 C ATOM 178 OH TYR A 13 -7.597 -0.266 2.458 1.00 0.80 O ATOM 0 H TYR A 13 0.349 0.032 2.635 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.347 0.165 0.246 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.728 -1.733 1.597 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.571 -0.827 3.089 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.803 -0.707 0.037 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.499 -0.550 4.280 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.247 -0.486 0.208 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.930 -0.332 4.453 1.00 0.61 H new ATOM 0 HH TYR A 13 -8.034 -0.773 1.742 1.00 0.80 H new ATOM 188 N TRP A 14 -2.173 2.426 0.538 1.00 0.20 N ATOM 189 CA TRP A 14 -2.792 3.737 0.644 1.00 0.20 C ATOM 190 C TRP A 14 -4.312 3.608 0.676 1.00 0.21 C ATOM 191 O TRP A 14 -4.916 3.080 -0.262 1.00 0.27 O ATOM 192 CB TRP A 14 -2.406 4.625 -0.550 1.00 0.23 C ATOM 193 CG TRP A 14 -0.947 4.974 -0.639 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.048 4.214 -1.186 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.326 6.189 -0.198 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.248 4.881 -1.106 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.047 6.094 -0.501 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.797 7.347 0.428 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.950 7.114 -0.198 1.00 0.40 C ATOM 200 CZ3 TRP A 14 0.097 8.356 0.726 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.459 8.235 0.411 1.00 0.47 C ATOM 0 H TRP A 14 -2.006 2.120 -0.420 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.436 4.193 1.568 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.699 4.118 -1.470 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -2.982 5.549 -0.497 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.088 3.233 -1.618 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.144 4.529 -1.443 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.843 7.451 0.675 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.999 7.021 -0.436 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.258 9.254 1.210 1.00 0.45 H new ATOM 0 HH2 TRP A 14 2.133 9.043 0.654 1.00 0.47 H new ATOM 212 N PHE A 15 -4.926 4.064 1.758 1.00 0.32 N ATOM 213 CA PHE A 15 -6.376 4.177 1.811 1.00 0.38 C ATOM 214 C PHE A 15 -6.765 5.640 1.656 1.00 0.41 C ATOM 215 O PHE A 15 -6.394 6.481 2.480 1.00 0.57 O ATOM 216 CB PHE A 15 -6.927 3.614 3.123 1.00 0.46 C ATOM 217 CG PHE A 15 -8.433 3.534 3.156 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.189 4.637 3.519 1.00 0.62 C ATOM 219 CD2 PHE A 15 -9.091 2.357 2.827 1.00 0.65 C ATOM 220 CE1 PHE A 15 -10.569 4.569 3.556 1.00 0.70 C ATOM 221 CE2 PHE A 15 -10.470 2.285 2.864 1.00 0.75 C ATOM 222 CZ PHE A 15 -11.209 3.382 3.206 1.00 0.75 C ATOM 0 H PHE A 15 -4.445 4.361 2.607 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.807 3.593 0.997 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.514 2.618 3.284 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.586 4.238 3.949 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.694 5.562 3.776 1.00 0.62 H new ATOM 0 HD2 PHE A 15 -8.518 1.488 2.539 1.00 0.65 H new ATOM 0 HE1 PHE A 15 -11.148 5.431 3.854 1.00 0.70 H new ATOM 0 HE2 PHE A 15 -10.966 1.357 2.621 1.00 0.75 H new ATOM 0 HZ PHE A 15 -12.288 3.329 3.205 1.00 0.75 H new ATOM 232 N GLY A 16 -7.499 5.940 0.600 1.00 0.50 N ATOM 233 CA GLY A 16 -7.857 7.311 0.300 1.00 0.60 C ATOM 234 C GLY A 16 -7.704 7.608 -1.174 1.00 0.65 C ATOM 235 O GLY A 16 -8.307 8.542 -1.705 1.00 1.07 O ATOM 0 H GLY A 16 -7.858 5.252 -0.063 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -8.887 7.495 0.605 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.227 7.988 0.877 1.00 0.60 H new ATOM 239 N THR A 17 -6.894 6.794 -1.832 1.00 0.46 N ATOM 240 CA THR A 17 -6.679 6.894 -3.259 1.00 0.47 C ATOM 241 C THR A 17 -6.584 5.495 -3.854 1.00 0.50 C ATOM 242 O THR A 17 -6.388 4.517 -3.130 1.00 0.57 O ATOM 243 CB THR A 17 -5.394 7.694 -3.593 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.172 7.699 -5.012 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.172 7.114 -2.888 1.00 0.47 C ATOM 0 H THR A 17 -6.367 6.044 -1.385 1.00 0.46 H new ATOM 0 HA THR A 17 -7.524 7.430 -3.692 1.00 0.47 H new ATOM 0 HB THR A 17 -5.539 8.714 -3.238 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.359 8.208 -5.214 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.290 7.701 -3.146 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.325 7.145 -1.809 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.026 6.081 -3.204 1.00 0.47 H new ATOM 253 N LYS A 18 -6.759 5.404 -5.160 1.00 0.58 N ATOM 254 CA LYS A 18 -6.596 4.148 -5.868 1.00 0.69 C ATOM 255 C LYS A 18 -5.519 4.286 -6.935 1.00 0.64 C ATOM 256 O LYS A 18 -5.463 3.503 -7.884 1.00 0.71 O ATOM 257 CB LYS A 18 -7.928 3.693 -6.484 1.00 0.91 C ATOM 258 CG LYS A 18 -8.643 4.777 -7.271 1.00 1.70 C ATOM 259 CD LYS A 18 -10.002 4.304 -7.763 1.00 2.32 C ATOM 260 CE LYS A 18 -10.831 5.459 -8.296 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.108 6.465 -7.238 1.00 3.98 N ATOM 0 H LYS A 18 -7.016 6.192 -5.755 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.281 3.384 -5.157 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.742 2.843 -7.141 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.585 3.343 -5.688 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.769 5.660 -6.644 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -8.030 5.075 -8.122 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.868 3.559 -8.547 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.536 3.816 -6.948 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -10.304 5.935 -9.123 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.772 5.079 -8.694 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -11.937 7.033 -7.507 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -11.298 5.979 -6.338 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -10.283 7.088 -7.127 1.00 3.98 H new ATOM 275 N THR A 19 -4.660 5.285 -6.769 1.00 0.62 N ATOM 276 CA THR A 19 -3.515 5.455 -7.647 1.00 0.69 C ATOM 277 C THR A 19 -2.273 5.779 -6.820 1.00 0.60 C ATOM 278 O THR A 19 -2.377 6.318 -5.718 1.00 0.89 O ATOM 279 CB THR A 19 -3.761 6.560 -8.704 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.686 6.584 -9.656 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.893 7.930 -8.053 1.00 1.50 C ATOM 0 H THR A 19 -4.737 5.988 -6.034 1.00 0.62 H new ATOM 0 HA THR A 19 -3.360 4.519 -8.184 1.00 0.69 H new ATOM 0 HB THR A 19 -4.696 6.329 -9.214 1.00 0.84 H new ATOM 0 HG1 THR A 19 -2.853 7.285 -10.320 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.065 8.683 -8.822 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.732 7.923 -7.358 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.976 8.166 -7.513 1.00 1.50 H new ATOM 289 N CYS A 20 -1.108 5.427 -7.341 1.00 0.60 N ATOM 290 CA CYS A 20 0.140 5.629 -6.620 1.00 0.62 C ATOM 291 C CYS A 20 0.671 7.040 -6.832 1.00 0.52 C ATOM 292 O CYS A 20 0.991 7.429 -7.959 1.00 0.65 O ATOM 293 CB CYS A 20 1.184 4.610 -7.071 1.00 0.87 C ATOM 294 SG CYS A 20 0.692 2.881 -6.798 1.00 0.91 S ATOM 0 H CYS A 20 -1.000 5.000 -8.261 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.060 5.491 -5.557 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.386 4.757 -8.132 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.116 4.800 -6.540 1.00 0.87 H new ATOM 299 N PRO A 21 0.752 7.831 -5.753 1.00 0.45 N ATOM 300 CA PRO A 21 1.306 9.183 -5.805 1.00 0.56 C ATOM 301 C PRO A 21 2.787 9.169 -6.182 1.00 0.71 C ATOM 302 O PRO A 21 3.568 8.370 -5.658 1.00 0.82 O ATOM 303 CB PRO A 21 1.110 9.729 -4.384 1.00 0.62 C ATOM 304 CG PRO A 21 0.860 8.538 -3.519 1.00 0.51 C ATOM 305 CD PRO A 21 0.292 7.466 -4.403 1.00 0.49 C ATOM 0 HA PRO A 21 0.816 9.795 -6.562 1.00 0.56 H new ATOM 0 HB2 PRO A 21 1.992 10.276 -4.051 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.271 10.423 -4.345 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.784 8.201 -3.050 1.00 0.51 H new ATOM 0 HG3 PRO A 21 0.166 8.784 -2.716 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.651 6.479 -4.113 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.796 7.438 -4.347 1.00 0.49 H new ATOM 313 N SER A 22 3.171 10.050 -7.091 1.00 0.99 N ATOM 314 CA SER A 22 4.550 10.128 -7.547 1.00 1.26 C ATOM 315 C SER A 22 5.362 11.024 -6.610 1.00 1.32 C ATOM 316 O SER A 22 6.135 11.881 -7.041 1.00 1.83 O ATOM 317 CB SER A 22 4.606 10.653 -8.987 1.00 1.68 C ATOM 318 OG SER A 22 5.879 10.422 -9.573 1.00 2.07 O ATOM 0 H SER A 22 2.544 10.724 -7.530 1.00 0.99 H new ATOM 0 HA SER A 22 4.985 9.129 -7.532 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.835 10.166 -9.584 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.388 11.721 -8.995 1.00 1.68 H new ATOM 0 HG SER A 22 6.577 10.805 -9.001 1.00 2.07 H new ATOM 324 N ASN A 23 5.168 10.814 -5.318 1.00 1.04 N ATOM 325 CA ASN A 23 5.866 11.573 -4.292 1.00 1.20 C ATOM 326 C ASN A 23 7.074 10.793 -3.796 1.00 1.07 C ATOM 327 O ASN A 23 7.964 11.341 -3.147 1.00 1.27 O ATOM 328 CB ASN A 23 4.923 11.873 -3.121 1.00 1.39 C ATOM 329 CG ASN A 23 4.455 10.617 -2.397 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.312 9.551 -2.999 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.227 10.731 -1.102 1.00 1.61 N ATOM 0 H ASN A 23 4.523 10.114 -4.951 1.00 1.04 H new ATOM 0 HA ASN A 23 6.204 12.515 -4.724 1.00 1.20 H new ATOM 0 HB2 ASN A 23 5.430 12.527 -2.412 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.054 12.417 -3.491 1.00 1.39 H new ATOM 0 HD21 ASN A 23 3.921 9.920 -0.565 1.00 1.61 H new ATOM 0 HD22 ASN A 23 4.356 11.630 -0.639 1.00 1.61 H new ATOM 338 N ARG A 24 7.088 9.502 -4.095 1.00 0.95 N ATOM 339 CA ARG A 24 8.183 8.635 -3.698 1.00 1.02 C ATOM 340 C ARG A 24 8.835 7.985 -4.906 1.00 1.13 C ATOM 341 O ARG A 24 9.875 8.429 -5.390 1.00 1.71 O ATOM 342 CB ARG A 24 7.680 7.542 -2.757 1.00 1.06 C ATOM 343 CG ARG A 24 7.986 7.789 -1.299 1.00 1.42 C ATOM 344 CD ARG A 24 7.241 8.989 -0.743 1.00 1.41 C ATOM 345 NE ARG A 24 7.794 9.400 0.545 1.00 2.03 N ATOM 346 CZ ARG A 24 8.314 10.604 0.785 1.00 2.71 C ATOM 347 NH1 ARG A 24 8.305 11.533 -0.163 1.00 3.19 N ATOM 348 NH2 ARG A 24 8.866 10.873 1.964 1.00 3.39 N ATOM 0 H ARG A 24 6.347 9.031 -4.615 1.00 0.95 H new ATOM 0 HA ARG A 24 8.922 9.252 -3.187 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.601 7.442 -2.878 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.123 6.591 -3.053 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.724 6.903 -0.721 1.00 1.42 H new ATOM 0 HG3 ARG A 24 9.058 7.943 -1.177 1.00 1.42 H new ATOM 0 HD2 ARG A 24 7.301 9.817 -1.449 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.185 8.744 -0.628 1.00 1.41 H new ATOM 0 HE ARG A 24 7.782 8.724 1.308 1.00 2.03 H new ATOM 0 HH11 ARG A 24 7.900 11.326 -1.076 1.00 3.19 H new ATOM 0 HH12 ARG A 24 8.703 12.454 0.022 1.00 3.19 H new ATOM 0 HH21 ARG A 24 8.893 10.157 2.690 1.00 3.39 H new ATOM 0 HH22 ARG A 24 9.263 11.796 2.143 1.00 3.39 H new ATOM 362 N GLY A 25 8.202 6.930 -5.384 1.00 0.93 N ATOM 363 CA GLY A 25 8.702 6.198 -6.523 1.00 1.10 C ATOM 364 C GLY A 25 7.965 4.891 -6.694 1.00 0.81 C ATOM 365 O GLY A 25 8.547 3.880 -7.077 1.00 0.78 O ATOM 0 H GLY A 25 7.334 6.562 -4.995 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.593 6.802 -7.424 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.767 6.005 -6.396 1.00 1.10 H new ATOM 369 N TYR A 26 6.672 4.913 -6.387 1.00 0.71 N ATOM 370 CA TYR A 26 5.837 3.726 -6.491 1.00 0.50 C ATOM 371 C TYR A 26 5.671 3.333 -7.949 1.00 0.49 C ATOM 372 O TYR A 26 5.034 4.045 -8.727 1.00 0.71 O ATOM 373 CB TYR A 26 4.474 3.980 -5.849 1.00 0.51 C ATOM 374 CG TYR A 26 4.570 4.496 -4.435 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.081 3.700 -3.422 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.162 5.784 -4.116 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.180 4.170 -2.131 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.257 6.261 -2.825 1.00 2.02 C ATOM 379 CZ TYR A 26 4.771 5.451 -1.837 1.00 2.61 C ATOM 380 OH TYR A 26 4.873 5.920 -0.549 1.00 3.45 O ATOM 0 H TYR A 26 6.180 5.745 -6.063 1.00 0.71 H new ATOM 0 HA TYR A 26 6.321 2.906 -5.961 1.00 0.50 H new ATOM 0 HB2 TYR A 26 3.923 4.699 -6.455 1.00 0.51 H new ATOM 0 HB3 TYR A 26 3.900 3.054 -5.853 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.407 2.695 -3.648 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.764 6.423 -4.891 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.577 3.536 -1.352 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.930 7.263 -2.591 1.00 2.02 H new ATOM 0 HH TYR A 26 5.012 6.890 -0.564 1.00 3.45 H new ATOM 390 N THR A 27 6.248 2.204 -8.311 1.00 0.41 N ATOM 391 CA THR A 27 6.258 1.766 -9.692 1.00 0.53 C ATOM 392 C THR A 27 5.186 0.704 -9.930 1.00 0.45 C ATOM 393 O THR A 27 4.677 0.559 -11.043 1.00 0.67 O ATOM 394 CB THR A 27 7.652 1.220 -10.082 1.00 0.66 C ATOM 395 OG1 THR A 27 7.677 0.839 -11.464 1.00 1.18 O ATOM 396 CG2 THR A 27 8.039 0.033 -9.218 1.00 1.33 C ATOM 0 H THR A 27 6.718 1.571 -7.664 1.00 0.41 H new ATOM 0 HA THR A 27 6.036 2.627 -10.322 1.00 0.53 H new ATOM 0 HB THR A 27 8.375 2.019 -9.918 1.00 0.66 H new ATOM 0 HG1 THR A 27 8.567 0.498 -11.693 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.023 -0.328 -9.516 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.066 0.338 -8.172 1.00 1.33 H new ATOM 0 HG23 THR A 27 7.306 -0.764 -9.345 1.00 1.33 H new ATOM 404 N GLY A 28 4.827 -0.020 -8.879 1.00 0.29 N ATOM 405 CA GLY A 28 3.829 -1.056 -9.015 1.00 0.31 C ATOM 406 C GLY A 28 2.685 -0.862 -8.055 1.00 0.29 C ATOM 407 O GLY A 28 2.845 -0.209 -7.022 1.00 0.35 O ATOM 0 H GLY A 28 5.208 0.092 -7.940 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.449 -1.062 -10.037 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.289 -2.029 -8.840 1.00 0.31 H new ATOM 411 N SER A 29 1.539 -1.433 -8.378 1.00 0.31 N ATOM 412 CA SER A 29 0.366 -1.280 -7.542 1.00 0.34 C ATOM 413 C SER A 29 -0.490 -2.544 -7.533 1.00 0.37 C ATOM 414 O SER A 29 -0.701 -3.180 -8.568 1.00 0.52 O ATOM 415 CB SER A 29 -0.461 -0.087 -8.024 1.00 0.43 C ATOM 416 OG SER A 29 -0.736 -0.176 -9.414 1.00 0.96 O ATOM 0 H SER A 29 1.397 -2.005 -9.211 1.00 0.31 H new ATOM 0 HA SER A 29 0.702 -1.103 -6.520 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.398 -0.043 -7.468 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.077 0.838 -7.816 1.00 0.43 H new ATOM 0 HG SER A 29 -1.267 0.599 -9.693 1.00 0.96 H new ATOM 422 N CYS A 30 -0.961 -2.906 -6.354 1.00 0.34 N ATOM 423 CA CYS A 30 -1.873 -4.024 -6.195 1.00 0.40 C ATOM 424 C CYS A 30 -3.198 -3.522 -5.641 1.00 0.37 C ATOM 425 O CYS A 30 -3.226 -2.783 -4.653 1.00 0.43 O ATOM 426 CB CYS A 30 -1.271 -5.073 -5.257 1.00 0.55 C ATOM 427 SG CYS A 30 0.326 -5.741 -5.819 1.00 1.01 S ATOM 0 H CYS A 30 -0.723 -2.435 -5.481 1.00 0.34 H new ATOM 0 HA CYS A 30 -2.042 -4.489 -7.166 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.140 -4.630 -4.270 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.978 -5.895 -5.147 1.00 0.55 H new ATOM 432 N GLY A 31 -4.288 -3.900 -6.288 1.00 0.39 N ATOM 433 CA GLY A 31 -5.597 -3.461 -5.852 1.00 0.40 C ATOM 434 C GLY A 31 -6.000 -4.110 -4.548 1.00 0.40 C ATOM 435 O GLY A 31 -6.117 -5.332 -4.469 1.00 0.49 O ATOM 0 H GLY A 31 -4.290 -4.505 -7.110 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.597 -2.377 -5.734 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.334 -3.698 -6.619 1.00 0.40 H new ATOM 439 N TYR A 32 -6.201 -3.299 -3.522 1.00 0.38 N ATOM 440 CA TYR A 32 -6.568 -3.806 -2.209 1.00 0.42 C ATOM 441 C TYR A 32 -7.948 -3.303 -1.812 1.00 0.42 C ATOM 442 O TYR A 32 -8.532 -2.468 -2.504 1.00 0.41 O ATOM 443 CB TYR A 32 -5.526 -3.401 -1.163 1.00 0.47 C ATOM 444 CG TYR A 32 -4.481 -4.462 -0.903 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.615 -4.876 -1.908 1.00 1.00 C ATOM 446 CD2 TYR A 32 -4.362 -5.050 0.350 1.00 0.97 C ATOM 447 CE1 TYR A 32 -2.658 -5.844 -1.668 1.00 1.29 C ATOM 448 CE2 TYR A 32 -3.408 -6.018 0.597 1.00 1.30 C ATOM 449 CZ TYR A 32 -2.559 -6.412 -0.416 1.00 1.34 C ATOM 450 OH TYR A 32 -1.608 -7.374 -0.174 1.00 1.75 O ATOM 0 H TYR A 32 -6.116 -2.284 -3.573 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.598 -4.895 -2.257 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -5.030 -2.488 -1.492 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -6.035 -3.168 -0.228 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.691 -4.435 -2.891 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.027 -4.745 1.145 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -1.990 -6.154 -2.458 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -3.327 -6.464 1.577 1.00 1.30 H new ATOM 0 HH TYR A 32 -1.672 -7.670 0.758 1.00 1.75 H new ATOM 460 N PHE A 33 -8.455 -3.815 -0.698 1.00 0.48 N ATOM 461 CA PHE A 33 -9.790 -3.469 -0.211 1.00 0.54 C ATOM 462 C PHE A 33 -9.959 -1.962 -0.065 1.00 0.56 C ATOM 463 O PHE A 33 -9.424 -1.364 0.868 1.00 1.24 O ATOM 464 CB PHE A 33 -10.052 -4.140 1.141 1.00 0.64 C ATOM 465 CG PHE A 33 -9.887 -5.627 1.108 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.838 -6.428 0.501 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.778 -6.222 1.681 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.681 -7.798 0.459 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.616 -7.591 1.646 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.569 -8.381 1.034 1.00 1.96 C ATOM 0 H PHE A 33 -7.957 -4.480 -0.106 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.509 -3.828 -0.947 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.372 -3.723 1.883 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.064 -3.901 1.467 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.712 -5.976 0.056 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.031 -5.608 2.161 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.426 -8.413 -0.023 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.745 -8.044 2.096 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.445 -9.453 1.005 1.00 1.96 H new ATOM 480 N LEU A 34 -10.691 -1.364 -1.009 1.00 0.56 N ATOM 481 CA LEU A 34 -10.992 0.069 -0.992 1.00 0.53 C ATOM 482 C LEU A 34 -9.714 0.908 -0.950 1.00 0.43 C ATOM 483 O LEU A 34 -9.718 2.038 -0.460 1.00 0.49 O ATOM 484 CB LEU A 34 -11.901 0.429 0.194 1.00 0.63 C ATOM 485 CG LEU A 34 -13.370 0.001 0.072 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.515 -1.514 0.101 1.00 1.75 C ATOM 487 CD2 LEU A 34 -14.191 0.632 1.185 1.00 1.57 C ATOM 0 H LEU A 34 -11.091 -1.860 -1.806 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.520 0.299 -1.917 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.485 -0.023 1.095 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.869 1.509 0.336 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.743 0.350 -0.891 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.568 -1.780 0.012 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.960 -1.949 -0.730 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.121 -1.899 1.042 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -15.232 0.322 1.090 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.803 0.309 2.151 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -14.128 1.718 1.113 1.00 1.57 H new ATOM 499 N GLY A 35 -8.628 0.358 -1.472 1.00 0.34 N ATOM 500 CA GLY A 35 -7.364 1.063 -1.452 1.00 0.34 C ATOM 501 C GLY A 35 -6.366 0.475 -2.423 1.00 0.28 C ATOM 502 O GLY A 35 -6.697 -0.430 -3.196 1.00 0.33 O ATOM 0 H GLY A 35 -8.600 -0.563 -1.909 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.531 2.112 -1.696 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.949 1.033 -0.445 1.00 0.34 H new ATOM 506 N ILE A 36 -5.142 0.967 -2.381 1.00 0.24 N ATOM 507 CA ILE A 36 -4.129 0.519 -3.316 1.00 0.23 C ATOM 508 C ILE A 36 -2.799 0.251 -2.611 1.00 0.22 C ATOM 509 O ILE A 36 -2.337 1.051 -1.798 1.00 0.26 O ATOM 510 CB ILE A 36 -3.939 1.551 -4.454 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.940 1.033 -5.489 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.494 2.901 -3.903 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.785 1.944 -6.685 1.00 0.37 C ATOM 0 H ILE A 36 -4.827 1.672 -1.714 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.473 -0.419 -3.751 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.902 1.691 -4.945 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.968 0.904 -5.012 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.260 0.049 -5.831 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.368 3.606 -4.725 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.248 3.279 -3.213 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.547 2.785 -3.377 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.061 1.515 -7.378 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.747 2.053 -7.186 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.435 2.922 -6.355 1.00 0.37 H new ATOM 525 N CYS A 37 -2.209 -0.898 -2.899 1.00 0.24 N ATOM 526 CA CYS A 37 -0.902 -1.248 -2.363 1.00 0.27 C ATOM 527 C CYS A 37 0.175 -0.843 -3.360 1.00 0.24 C ATOM 528 O CYS A 37 0.320 -1.460 -4.414 1.00 0.33 O ATOM 529 CB CYS A 37 -0.830 -2.752 -2.077 1.00 0.37 C ATOM 530 SG CYS A 37 0.765 -3.322 -1.396 1.00 1.11 S ATOM 0 H CYS A 37 -2.618 -1.609 -3.505 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.741 -0.716 -1.425 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.623 -3.013 -1.376 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.030 -3.294 -3.001 1.00 0.37 H new ATOM 535 N CYS A 38 0.906 0.212 -3.039 1.00 0.23 N ATOM 536 CA CYS A 38 1.917 0.743 -3.940 1.00 0.25 C ATOM 537 C CYS A 38 3.319 0.368 -3.476 1.00 0.20 C ATOM 538 O CYS A 38 3.693 0.616 -2.329 1.00 0.21 O ATOM 539 CB CYS A 38 1.785 2.259 -4.043 1.00 0.35 C ATOM 540 SG CYS A 38 0.235 2.814 -4.821 1.00 1.14 S ATOM 0 H CYS A 38 0.818 0.719 -2.158 1.00 0.23 H new ATOM 0 HA CYS A 38 1.758 0.303 -4.924 1.00 0.25 H new ATOM 0 HB2 CYS A 38 1.852 2.688 -3.043 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.627 2.649 -4.615 1.00 0.35 H new ATOM 545 N TYR A 39 4.090 -0.225 -4.375 1.00 0.21 N ATOM 546 CA TYR A 39 5.438 -0.662 -4.050 1.00 0.21 C ATOM 547 C TYR A 39 6.453 -0.060 -5.019 1.00 0.25 C ATOM 548 O TYR A 39 6.100 0.307 -6.152 1.00 0.29 O ATOM 549 CB TYR A 39 5.519 -2.193 -4.061 1.00 0.24 C ATOM 550 CG TYR A 39 5.107 -2.842 -5.367 1.00 0.28 C ATOM 551 CD1 TYR A 39 6.016 -2.986 -6.410 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.805 -3.284 -5.570 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.639 -3.556 -7.610 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.422 -3.850 -6.769 1.00 0.41 C ATOM 555 CZ TYR A 39 4.364 -4.079 -7.743 1.00 0.46 C ATOM 556 OH TYR A 39 3.959 -4.548 -8.978 1.00 0.57 O ATOM 0 H TYR A 39 3.804 -0.414 -5.336 1.00 0.21 H new ATOM 0 HA TYR A 39 5.681 -0.310 -3.047 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.542 -2.490 -3.831 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.887 -2.582 -3.263 1.00 0.24 H new ATOM 0 HD1 TYR A 39 7.033 -2.647 -6.279 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.080 -3.183 -4.776 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.332 -3.593 -8.437 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.388 -4.111 -6.941 1.00 0.41 H new ATOM 0 HH TYR A 39 3.041 -4.885 -8.915 1.00 0.57 H new ATOM 566 N PRO A 40 7.729 0.063 -4.599 1.00 0.28 N ATOM 567 CA PRO A 40 8.196 -0.326 -3.251 1.00 0.27 C ATOM 568 C PRO A 40 7.625 0.559 -2.147 1.00 0.31 C ATOM 569 O PRO A 40 7.138 1.661 -2.406 1.00 0.48 O ATOM 570 CB PRO A 40 9.717 -0.144 -3.325 1.00 0.45 C ATOM 571 CG PRO A 40 10.033 -0.046 -4.779 1.00 0.46 C ATOM 572 CD PRO A 40 8.832 0.576 -5.417 1.00 0.36 C ATOM 0 HA PRO A 40 7.878 -1.339 -3.002 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.032 0.754 -2.793 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.236 -0.985 -2.866 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.923 0.561 -4.946 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.235 -1.030 -5.202 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.880 1.665 -5.395 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.731 0.283 -6.462 1.00 0.36 H new ATOM 580 N VAL A 41 7.675 0.056 -0.918 1.00 0.32 N ATOM 581 CA VAL A 41 7.142 0.770 0.237 1.00 0.50 C ATOM 582 C VAL A 41 7.936 2.047 0.547 1.00 0.62 C ATOM 583 O VAL A 41 8.974 2.011 1.216 1.00 0.74 O ATOM 584 CB VAL A 41 7.080 -0.145 1.491 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.428 -0.789 1.781 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.581 0.627 2.708 1.00 1.13 C ATOM 0 H VAL A 41 8.083 -0.852 -0.695 1.00 0.32 H new ATOM 0 HA VAL A 41 6.127 1.067 -0.025 1.00 0.50 H new ATOM 0 HB VAL A 41 6.369 -0.943 1.276 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.346 -1.422 2.665 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.733 -1.395 0.928 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.172 -0.012 1.958 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.547 -0.037 3.572 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.257 1.457 2.915 1.00 1.13 H new ATOM 0 HG23 VAL A 41 5.582 1.014 2.509 1.00 1.13 H new ATOM 596 N ASP A 42 7.433 3.164 0.023 1.00 0.94 N ATOM 597 CA ASP A 42 7.950 4.504 0.321 1.00 1.29 C ATOM 598 C ASP A 42 9.422 4.643 -0.059 1.00 1.78 C ATOM 599 O ASP A 42 10.294 4.434 0.808 1.00 2.52 O ATOM 600 CB ASP A 42 7.741 4.845 1.802 1.00 2.07 C ATOM 601 CG ASP A 42 8.097 6.281 2.130 1.00 2.59 C ATOM 602 OD1 ASP A 42 7.255 7.178 1.917 1.00 2.92 O ATOM 603 OD2 ASP A 42 9.232 6.528 2.588 1.00 3.08 O ATOM 604 OXT ASP A 42 9.700 4.965 -1.231 1.00 2.26 O ATOM 0 H ASP A 42 6.647 3.167 -0.627 1.00 0.94 H new ATOM 0 HA ASP A 42 7.388 5.214 -0.286 1.00 1.29 H new ATOM 0 HB2 ASP A 42 6.700 4.664 2.068 1.00 2.07 H new ATOM 0 HB3 ASP A 42 8.347 4.176 2.413 1.00 2.07 H new TER 609 ASP A 42