USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 2 THR OG1 : rot 142:sc= 0.351 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 8 LYS NZ :NH3+ -123:sc= -0.12 (180deg=-0.635) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 130:sc= -0.352 USER MOD Single : A 17 THR OG1 : rot -130:sc= 1.2 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 1.21 (180deg=1.1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.0509 K(o=0.051,f=-7.2!) USER MOD Single : A 26 TYR OH : rot 90:sc= 0.0704 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.154 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 10 N THR A 2 0.306 0.103 7.585 1.00 1.13 N ATOM 11 CA THR A 2 -0.361 -0.496 6.441 1.00 0.62 C ATOM 12 C THR A 2 0.656 -1.068 5.457 1.00 0.47 C ATOM 13 O THR A 2 0.962 -0.464 4.430 1.00 0.51 O ATOM 14 CB THR A 2 -1.270 0.527 5.731 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.585 1.777 5.578 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.559 0.741 6.511 1.00 1.00 C ATOM 0 HA THR A 2 -0.984 -1.311 6.811 1.00 0.62 H new ATOM 0 HB THR A 2 -1.520 0.131 4.747 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.810 2.169 4.708 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.183 1.467 5.990 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.095 -0.205 6.595 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.323 1.114 7.508 1.00 1.00 H new ATOM 24 N THR A 3 1.199 -2.224 5.796 1.00 0.58 N ATOM 25 CA THR A 3 2.200 -2.875 4.969 1.00 0.55 C ATOM 26 C THR A 3 1.609 -4.093 4.264 1.00 0.43 C ATOM 27 O THR A 3 1.007 -4.958 4.904 1.00 0.53 O ATOM 28 CB THR A 3 3.405 -3.311 5.822 1.00 0.70 C ATOM 29 OG1 THR A 3 3.863 -2.204 6.611 1.00 1.12 O ATOM 30 CG2 THR A 3 4.547 -3.822 4.954 1.00 0.98 C ATOM 0 H THR A 3 0.961 -2.735 6.646 1.00 0.58 H new ATOM 0 HA THR A 3 2.533 -2.157 4.219 1.00 0.55 H new ATOM 0 HB THR A 3 3.081 -4.124 6.471 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.629 -2.484 7.154 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.381 -4.121 5.589 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.207 -4.680 4.373 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.872 -3.031 4.277 1.00 0.98 H new ATOM 38 N CYS A 4 1.778 -4.159 2.953 1.00 0.39 N ATOM 39 CA CYS A 4 1.262 -5.274 2.179 1.00 0.45 C ATOM 40 C CYS A 4 2.299 -5.776 1.179 1.00 0.38 C ATOM 41 O CYS A 4 2.762 -5.034 0.312 1.00 0.51 O ATOM 42 CB CYS A 4 -0.037 -4.873 1.474 1.00 0.73 C ATOM 43 SG CYS A 4 -0.035 -3.172 0.820 1.00 1.01 S ATOM 0 H CYS A 4 2.269 -3.453 2.404 1.00 0.39 H new ATOM 0 HA CYS A 4 1.043 -6.095 2.862 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.221 -5.566 0.653 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.866 -4.981 2.174 1.00 0.73 H new ATOM 48 N TYR A 5 2.684 -7.036 1.332 1.00 0.47 N ATOM 49 CA TYR A 5 3.649 -7.658 0.433 1.00 0.50 C ATOM 50 C TYR A 5 2.982 -8.118 -0.858 1.00 0.61 C ATOM 51 O TYR A 5 2.094 -8.971 -0.839 1.00 0.85 O ATOM 52 CB TYR A 5 4.320 -8.862 1.100 1.00 0.58 C ATOM 53 CG TYR A 5 5.427 -8.519 2.073 1.00 0.56 C ATOM 54 CD1 TYR A 5 5.129 -8.156 3.381 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.762 -8.540 1.686 1.00 0.59 C ATOM 56 CE1 TYR A 5 6.128 -7.827 4.275 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.766 -8.210 2.575 1.00 0.66 C ATOM 58 CZ TYR A 5 7.475 -7.924 3.856 1.00 0.70 C ATOM 59 OH TYR A 5 8.443 -7.523 4.755 1.00 0.81 O ATOM 0 H TYR A 5 2.342 -7.649 2.072 1.00 0.47 H new ATOM 0 HA TYR A 5 4.402 -6.905 0.200 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.559 -9.437 1.627 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.727 -9.509 0.323 1.00 0.58 H new ATOM 0 HD1 TYR A 5 4.099 -8.131 3.703 1.00 0.63 H new ATOM 0 HD2 TYR A 5 7.018 -8.819 0.674 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.885 -7.502 5.276 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.792 -8.181 2.239 1.00 0.66 H new ATOM 0 HH TYR A 5 9.330 -7.637 4.354 1.00 0.81 H new ATOM 69 N CYS A 6 3.414 -7.545 -1.971 1.00 0.51 N ATOM 70 CA CYS A 6 2.999 -8.009 -3.287 1.00 0.62 C ATOM 71 C CYS A 6 3.996 -9.047 -3.787 1.00 0.70 C ATOM 72 O CYS A 6 4.972 -8.713 -4.462 1.00 0.69 O ATOM 73 CB CYS A 6 2.907 -6.844 -4.279 1.00 0.61 C ATOM 74 SG CYS A 6 1.536 -5.687 -3.959 1.00 1.20 S ATOM 0 H CYS A 6 4.056 -6.753 -1.989 1.00 0.51 H new ATOM 0 HA CYS A 6 2.008 -8.457 -3.207 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.846 -6.290 -4.258 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.798 -7.248 -5.285 1.00 0.61 H new ATOM 79 N GLY A 7 3.756 -10.303 -3.425 1.00 0.85 N ATOM 80 CA GLY A 7 4.668 -11.372 -3.782 1.00 0.97 C ATOM 81 C GLY A 7 6.028 -11.199 -3.136 1.00 0.93 C ATOM 82 O GLY A 7 6.200 -11.458 -1.943 1.00 1.01 O ATOM 0 H GLY A 7 2.941 -10.600 -2.888 1.00 0.85 H new ATOM 0 HA2 GLY A 7 4.242 -12.328 -3.479 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.783 -11.404 -4.865 1.00 0.97 H new ATOM 86 N LYS A 8 6.994 -10.744 -3.918 1.00 0.91 N ATOM 87 CA LYS A 8 8.336 -10.520 -3.425 1.00 0.94 C ATOM 88 C LYS A 8 8.579 -9.045 -3.130 1.00 0.79 C ATOM 89 O LYS A 8 9.488 -8.699 -2.376 1.00 0.86 O ATOM 90 CB LYS A 8 9.366 -11.014 -4.438 1.00 1.16 C ATOM 91 CG LYS A 8 9.560 -12.518 -4.433 1.00 1.65 C ATOM 92 CD LYS A 8 10.566 -12.943 -5.488 1.00 2.18 C ATOM 93 CE LYS A 8 11.191 -14.287 -5.158 1.00 3.07 C ATOM 94 NZ LYS A 8 11.994 -14.225 -3.906 1.00 3.65 N ATOM 0 H LYS A 8 6.868 -10.522 -4.905 1.00 0.91 H new ATOM 0 HA LYS A 8 8.443 -11.081 -2.497 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.059 -10.700 -5.436 1.00 1.16 H new ATOM 0 HB3 LYS A 8 10.323 -10.533 -4.233 1.00 1.16 H new ATOM 0 HG2 LYS A 8 9.902 -12.840 -3.449 1.00 1.65 H new ATOM 0 HG3 LYS A 8 8.606 -13.012 -4.616 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.074 -12.999 -6.459 1.00 2.18 H new ATOM 0 HD3 LYS A 8 11.348 -12.188 -5.570 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.407 -15.037 -5.052 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.827 -14.606 -5.984 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 12.970 -14.525 -4.104 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 11.998 -13.250 -3.544 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 11.576 -14.857 -3.194 1.00 3.65 H new ATOM 108 N THR A 9 7.769 -8.178 -3.714 1.00 0.66 N ATOM 109 CA THR A 9 7.963 -6.749 -3.547 1.00 0.55 C ATOM 110 C THR A 9 7.053 -6.205 -2.450 1.00 0.42 C ATOM 111 O THR A 9 5.829 -6.283 -2.548 1.00 0.42 O ATOM 112 CB THR A 9 7.699 -5.988 -4.856 1.00 0.55 C ATOM 113 OG1 THR A 9 8.311 -6.672 -5.959 1.00 0.72 O ATOM 114 CG2 THR A 9 8.257 -4.576 -4.766 1.00 0.50 C ATOM 0 H THR A 9 6.977 -8.436 -4.303 1.00 0.66 H new ATOM 0 HA THR A 9 9.004 -6.596 -3.261 1.00 0.55 H new ATOM 0 HB THR A 9 6.622 -5.940 -5.015 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.135 -6.179 -6.788 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.063 -4.048 -5.700 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.776 -4.047 -3.943 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.332 -4.620 -4.590 1.00 0.50 H new ATOM 122 N ILE A 10 7.655 -5.662 -1.403 1.00 0.39 N ATOM 123 CA ILE A 10 6.897 -5.106 -0.291 1.00 0.32 C ATOM 124 C ILE A 10 6.378 -3.704 -0.631 1.00 0.24 C ATOM 125 O ILE A 10 7.126 -2.851 -1.123 1.00 0.31 O ATOM 126 CB ILE A 10 7.750 -5.074 1.001 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.000 -4.369 2.138 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.097 -4.411 0.744 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.774 -4.322 3.442 1.00 1.06 C ATOM 0 H ILE A 10 8.667 -5.594 -1.299 1.00 0.39 H new ATOM 0 HA ILE A 10 6.039 -5.754 -0.114 1.00 0.32 H new ATOM 0 HB ILE A 10 7.933 -6.103 1.309 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.764 -3.351 1.829 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.052 -4.879 2.307 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.679 -4.400 1.666 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.638 -4.970 -0.020 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.940 -3.388 0.402 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.181 -3.809 4.199 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.987 -5.338 3.775 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.711 -3.786 3.290 1.00 1.06 H new ATOM 141 N GLY A 11 5.093 -3.480 -0.388 1.00 0.22 N ATOM 142 CA GLY A 11 4.494 -2.200 -0.698 1.00 0.32 C ATOM 143 C GLY A 11 3.742 -1.609 0.477 1.00 0.28 C ATOM 144 O GLY A 11 3.586 -2.257 1.518 1.00 0.36 O ATOM 0 H GLY A 11 4.455 -4.164 0.019 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.273 -1.505 -1.013 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.812 -2.317 -1.540 1.00 0.32 H new ATOM 148 N ILE A 12 3.277 -0.383 0.309 1.00 0.25 N ATOM 149 CA ILE A 12 2.559 0.318 1.357 1.00 0.25 C ATOM 150 C ILE A 12 1.102 0.514 0.935 1.00 0.22 C ATOM 151 O ILE A 12 0.816 0.870 -0.212 1.00 0.22 O ATOM 152 CB ILE A 12 3.254 1.670 1.690 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.628 2.356 2.918 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.243 2.601 0.486 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.413 3.212 2.619 1.00 0.29 C ATOM 0 H ILE A 12 3.386 0.151 -0.553 1.00 0.25 H new ATOM 0 HA ILE A 12 2.572 -0.279 2.269 1.00 0.25 H new ATOM 0 HB ILE A 12 4.290 1.443 1.940 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.346 1.590 3.640 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.385 2.979 3.394 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.735 3.538 0.746 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.773 2.131 -0.342 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.213 2.802 0.191 1.00 0.30 H new ATOM 0 HD11 ILE A 12 1.042 3.653 3.544 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.689 4.005 1.924 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.633 2.594 2.174 1.00 0.29 H new ATOM 167 N TYR A 13 0.190 0.246 1.857 1.00 0.24 N ATOM 168 CA TYR A 13 -1.232 0.311 1.569 1.00 0.23 C ATOM 169 C TYR A 13 -1.785 1.716 1.775 1.00 0.21 C ATOM 170 O TYR A 13 -1.814 2.233 2.894 1.00 0.26 O ATOM 171 CB TYR A 13 -1.988 -0.691 2.447 1.00 0.28 C ATOM 172 CG TYR A 13 -3.494 -0.649 2.292 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.081 -0.708 1.034 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.327 -0.537 3.398 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.454 -0.663 0.883 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.701 -0.492 3.256 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.262 -0.583 2.016 1.00 0.64 C ATOM 178 OH TYR A 13 -7.626 -0.503 1.851 1.00 0.80 O ATOM 0 H TYR A 13 0.413 -0.020 2.816 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.374 0.053 0.520 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.639 -1.697 2.212 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.737 -0.502 3.491 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.453 -0.790 0.159 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.893 -0.484 4.386 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.896 -0.690 -0.102 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.331 -0.385 4.127 1.00 0.61 H new ATOM 0 HH TYR A 13 -8.064 -1.171 2.419 1.00 0.80 H new ATOM 188 N TRP A 14 -2.207 2.327 0.681 1.00 0.20 N ATOM 189 CA TRP A 14 -2.894 3.604 0.729 1.00 0.20 C ATOM 190 C TRP A 14 -4.398 3.373 0.784 1.00 0.21 C ATOM 191 O TRP A 14 -5.017 3.036 -0.225 1.00 0.27 O ATOM 192 CB TRP A 14 -2.549 4.445 -0.502 1.00 0.23 C ATOM 193 CG TRP A 14 -1.130 4.924 -0.532 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.046 4.255 -1.024 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.645 6.189 -0.064 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.085 5.025 -0.882 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.742 6.215 -0.294 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.250 7.299 0.531 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.532 7.312 0.046 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.465 8.385 0.867 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.913 8.386 0.623 1.00 0.47 C ATOM 0 H TRP A 14 -2.083 1.953 -0.260 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.572 4.141 1.621 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.742 3.856 -1.398 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.214 5.308 -0.538 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.073 3.267 -1.460 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.026 4.755 -1.168 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.312 7.308 0.725 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.596 7.314 -0.140 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.923 9.249 1.326 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.499 9.252 0.896 1.00 0.47 H new ATOM 212 N PHE A 15 -4.978 3.524 1.967 1.00 0.32 N ATOM 213 CA PHE A 15 -6.413 3.344 2.132 1.00 0.38 C ATOM 214 C PHE A 15 -7.161 4.523 1.520 1.00 0.41 C ATOM 215 O PHE A 15 -6.827 5.682 1.777 1.00 0.57 O ATOM 216 CB PHE A 15 -6.765 3.195 3.614 1.00 0.46 C ATOM 217 CG PHE A 15 -8.232 2.977 3.882 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.794 1.715 3.755 1.00 0.65 C ATOM 219 CD2 PHE A 15 -9.051 4.031 4.261 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.138 1.509 4.001 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.396 3.831 4.507 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.942 2.580 4.377 1.00 0.75 C ATOM 0 H PHE A 15 -4.479 3.769 2.822 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.715 2.433 1.615 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.203 2.357 4.027 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.439 4.089 4.145 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.173 0.882 3.460 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.632 5.021 4.365 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.562 0.521 3.902 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -11.019 4.662 4.802 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.994 2.426 4.566 1.00 0.75 H new ATOM 232 N GLY A 16 -8.157 4.222 0.708 1.00 0.50 N ATOM 233 CA GLY A 16 -8.916 5.255 0.048 1.00 0.60 C ATOM 234 C GLY A 16 -8.635 5.303 -1.438 1.00 0.65 C ATOM 235 O GLY A 16 -9.375 4.725 -2.233 1.00 1.07 O ATOM 0 H GLY A 16 -8.455 3.271 0.493 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.980 5.083 0.210 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.678 6.221 0.493 1.00 0.60 H new ATOM 239 N THR A 17 -7.552 5.971 -1.807 1.00 0.46 N ATOM 240 CA THR A 17 -7.194 6.151 -3.206 1.00 0.47 C ATOM 241 C THR A 17 -6.886 4.817 -3.886 1.00 0.50 C ATOM 242 O THR A 17 -6.469 3.852 -3.243 1.00 0.57 O ATOM 243 CB THR A 17 -5.985 7.109 -3.357 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.641 7.270 -4.738 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.771 6.603 -2.589 1.00 0.47 C ATOM 0 H THR A 17 -6.901 6.401 -1.150 1.00 0.46 H new ATOM 0 HA THR A 17 -8.059 6.596 -3.699 1.00 0.47 H new ATOM 0 HB THR A 17 -6.281 8.072 -2.940 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.678 7.132 -4.853 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.943 7.300 -2.718 1.00 0.47 H new ATOM 0 HG22 THR A 17 -5.017 6.524 -1.530 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.483 5.623 -2.969 1.00 0.47 H new ATOM 253 N LYS A 18 -7.122 4.768 -5.190 1.00 0.58 N ATOM 254 CA LYS A 18 -6.784 3.604 -5.994 1.00 0.69 C ATOM 255 C LYS A 18 -5.663 3.975 -6.949 1.00 0.64 C ATOM 256 O LYS A 18 -5.351 3.242 -7.891 1.00 0.71 O ATOM 257 CB LYS A 18 -7.995 3.092 -6.790 1.00 0.91 C ATOM 258 CG LYS A 18 -9.161 2.618 -5.936 1.00 1.70 C ATOM 259 CD LYS A 18 -10.024 3.776 -5.466 1.00 2.32 C ATOM 260 CE LYS A 18 -11.196 3.297 -4.625 1.00 3.29 C ATOM 261 NZ LYS A 18 -10.754 2.620 -3.377 1.00 3.98 N ATOM 0 H LYS A 18 -7.550 5.529 -5.717 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.467 2.804 -5.326 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.344 3.888 -7.448 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.672 2.270 -7.429 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -9.771 1.920 -6.509 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -8.781 2.074 -5.071 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.417 4.469 -4.884 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.397 4.327 -6.330 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.829 4.147 -4.370 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.805 2.610 -5.212 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -11.572 2.478 -2.751 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -10.333 1.698 -3.612 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -10.047 3.210 -2.894 1.00 3.98 H new ATOM 275 N THR A 19 -5.071 5.132 -6.698 1.00 0.62 N ATOM 276 CA THR A 19 -4.006 5.648 -7.532 1.00 0.69 C ATOM 277 C THR A 19 -2.800 6.017 -6.674 1.00 0.60 C ATOM 278 O THR A 19 -2.937 6.703 -5.661 1.00 0.89 O ATOM 279 CB THR A 19 -4.493 6.885 -8.311 1.00 0.84 C ATOM 280 OG1 THR A 19 -5.767 6.602 -8.903 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.504 7.273 -9.400 1.00 1.50 C ATOM 0 H THR A 19 -5.317 5.735 -5.913 1.00 0.62 H new ATOM 0 HA THR A 19 -3.713 4.875 -8.243 1.00 0.69 H new ATOM 0 HB THR A 19 -4.579 7.718 -7.614 1.00 0.84 H new ATOM 0 HG1 THR A 19 -6.080 7.388 -9.398 1.00 1.60 H new ATOM 0 HG21 THR A 19 -3.874 8.149 -9.933 1.00 1.50 H new ATOM 0 HG22 THR A 19 -2.539 7.504 -8.949 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.389 6.445 -10.099 1.00 1.50 H new ATOM 289 N CYS A 20 -1.628 5.543 -7.067 1.00 0.60 N ATOM 290 CA CYS A 20 -0.407 5.816 -6.323 1.00 0.62 C ATOM 291 C CYS A 20 -0.027 7.287 -6.418 1.00 0.52 C ATOM 292 O CYS A 20 0.023 7.850 -7.517 1.00 0.65 O ATOM 293 CB CYS A 20 0.745 4.957 -6.849 1.00 0.87 C ATOM 294 SG CYS A 20 0.546 3.178 -6.532 1.00 0.91 S ATOM 0 H CYS A 20 -1.496 4.967 -7.898 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.593 5.568 -5.278 1.00 0.62 H new ATOM 0 HB2 CYS A 20 0.842 5.116 -7.923 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.675 5.295 -6.392 1.00 0.87 H new ATOM 299 N PRO A 21 0.210 7.936 -5.264 1.00 0.45 N ATOM 300 CA PRO A 21 0.722 9.304 -5.224 1.00 0.56 C ATOM 301 C PRO A 21 1.991 9.421 -6.054 1.00 0.71 C ATOM 302 O PRO A 21 3.037 8.881 -5.686 1.00 0.82 O ATOM 303 CB PRO A 21 1.016 9.547 -3.743 1.00 0.62 C ATOM 304 CG PRO A 21 0.146 8.584 -3.011 1.00 0.51 C ATOM 305 CD PRO A 21 -0.020 7.390 -3.914 1.00 0.49 C ATOM 0 HA PRO A 21 0.020 10.031 -5.634 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.069 9.377 -3.517 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.791 10.575 -3.460 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.599 8.294 -2.063 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.820 9.032 -2.778 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.695 6.604 -3.673 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -1.015 6.955 -3.823 1.00 0.49 H new ATOM 313 N SER A 22 1.895 10.109 -7.180 1.00 0.99 N ATOM 314 CA SER A 22 2.985 10.168 -8.140 1.00 1.26 C ATOM 315 C SER A 22 4.003 11.239 -7.751 1.00 1.32 C ATOM 316 O SER A 22 4.413 12.062 -8.569 1.00 1.83 O ATOM 317 CB SER A 22 2.409 10.435 -9.531 1.00 1.68 C ATOM 318 OG SER A 22 1.348 9.532 -9.808 1.00 2.07 O ATOM 0 H SER A 22 1.067 10.638 -7.453 1.00 0.99 H new ATOM 0 HA SER A 22 3.511 9.213 -8.146 1.00 1.26 H new ATOM 0 HB2 SER A 22 2.047 11.461 -9.591 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.191 10.329 -10.282 1.00 1.68 H new ATOM 0 HG SER A 22 0.987 9.715 -10.701 1.00 2.07 H new ATOM 324 N ASN A 23 4.401 11.216 -6.489 1.00 1.04 N ATOM 325 CA ASN A 23 5.357 12.179 -5.960 1.00 1.20 C ATOM 326 C ASN A 23 6.264 11.512 -4.930 1.00 1.07 C ATOM 327 O ASN A 23 6.792 12.166 -4.030 1.00 1.27 O ATOM 328 CB ASN A 23 4.623 13.377 -5.342 1.00 1.39 C ATOM 329 CG ASN A 23 3.762 13.005 -4.142 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.321 11.862 -4.000 1.00 1.83 O ATOM 331 ND2 ASN A 23 3.501 13.972 -3.278 1.00 1.61 N ATOM 0 H ASN A 23 4.073 10.534 -5.805 1.00 1.04 H new ATOM 0 HA ASN A 23 5.977 12.543 -6.779 1.00 1.20 H new ATOM 0 HB2 ASN A 23 5.355 14.124 -5.037 1.00 1.39 H new ATOM 0 HB3 ASN A 23 3.993 13.840 -6.102 1.00 1.39 H new ATOM 0 HD21 ASN A 23 2.918 13.784 -2.463 1.00 1.61 H new ATOM 0 HD22 ASN A 23 3.883 14.906 -3.427 1.00 1.61 H new ATOM 338 N ARG A 24 6.428 10.201 -5.064 1.00 0.95 N ATOM 339 CA ARG A 24 7.303 9.441 -4.180 1.00 1.02 C ATOM 340 C ARG A 24 8.406 8.749 -4.967 1.00 1.13 C ATOM 341 O ARG A 24 9.591 8.926 -4.686 1.00 1.71 O ATOM 342 CB ARG A 24 6.513 8.388 -3.398 1.00 1.06 C ATOM 343 CG ARG A 24 6.191 8.788 -1.970 1.00 1.42 C ATOM 344 CD ARG A 24 5.179 9.914 -1.901 1.00 1.41 C ATOM 345 NE ARG A 24 4.887 10.293 -0.520 1.00 2.03 N ATOM 346 CZ ARG A 24 4.012 11.236 -0.178 1.00 2.71 C ATOM 347 NH1 ARG A 24 3.309 11.859 -1.112 1.00 3.19 N ATOM 348 NH2 ARG A 24 3.835 11.543 1.098 1.00 3.39 N ATOM 0 H ARG A 24 5.964 9.641 -5.779 1.00 0.95 H new ATOM 0 HA ARG A 24 7.749 10.149 -3.481 1.00 1.02 H new ATOM 0 HB2 ARG A 24 5.581 8.183 -3.925 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.082 7.459 -3.384 1.00 1.06 H new ATOM 0 HG2 ARG A 24 5.805 7.923 -1.431 1.00 1.42 H new ATOM 0 HG3 ARG A 24 7.107 9.095 -1.466 1.00 1.42 H new ATOM 0 HD2 ARG A 24 5.560 10.779 -2.443 1.00 1.41 H new ATOM 0 HD3 ARG A 24 4.258 9.607 -2.397 1.00 1.41 H new ATOM 0 HE ARG A 24 5.383 9.806 0.226 1.00 2.03 H new ATOM 0 HH11 ARG A 24 3.438 11.616 -2.094 1.00 3.19 H new ATOM 0 HH12 ARG A 24 2.639 12.581 -0.849 1.00 3.19 H new ATOM 0 HH21 ARG A 24 4.369 11.057 1.818 1.00 3.39 H new ATOM 0 HH22 ARG A 24 3.165 12.266 1.360 1.00 3.39 H new ATOM 362 N GLY A 25 7.998 7.972 -5.957 1.00 0.93 N ATOM 363 CA GLY A 25 8.936 7.188 -6.728 1.00 1.10 C ATOM 364 C GLY A 25 8.494 5.742 -6.854 1.00 0.81 C ATOM 365 O GLY A 25 9.311 4.855 -7.098 1.00 0.78 O ATOM 0 H GLY A 25 7.024 7.870 -6.242 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.043 7.623 -7.722 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.917 7.228 -6.256 1.00 1.10 H new ATOM 369 N TYR A 26 7.193 5.508 -6.683 1.00 0.71 N ATOM 370 CA TYR A 26 6.627 4.165 -6.789 1.00 0.50 C ATOM 371 C TYR A 26 6.791 3.616 -8.199 1.00 0.49 C ATOM 372 O TYR A 26 6.767 4.368 -9.178 1.00 0.71 O ATOM 373 CB TYR A 26 5.141 4.169 -6.415 1.00 0.51 C ATOM 374 CG TYR A 26 4.875 4.508 -4.968 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.370 3.709 -3.946 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.133 5.630 -4.624 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.133 4.022 -2.622 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.891 5.949 -3.304 1.00 2.02 C ATOM 379 CZ TYR A 26 4.380 5.121 -2.305 1.00 2.61 C ATOM 380 OH TYR A 26 4.157 5.459 -0.993 1.00 3.45 O ATOM 0 H TYR A 26 6.510 6.235 -6.470 1.00 0.71 H new ATOM 0 HA TYR A 26 7.169 3.525 -6.093 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.619 4.887 -7.048 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.719 3.187 -6.631 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.949 2.830 -4.190 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.738 6.264 -5.404 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.541 3.401 -1.838 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.327 6.834 -3.051 1.00 2.02 H new ATOM 0 HH TYR A 26 4.866 6.062 -0.686 1.00 3.45 H new ATOM 390 N THR A 27 6.954 2.307 -8.293 1.00 0.41 N ATOM 391 CA THR A 27 7.167 1.659 -9.572 1.00 0.53 C ATOM 392 C THR A 27 5.937 0.853 -9.984 1.00 0.45 C ATOM 393 O THR A 27 5.507 0.903 -11.140 1.00 0.67 O ATOM 394 CB THR A 27 8.392 0.726 -9.521 1.00 0.66 C ATOM 395 OG1 THR A 27 9.449 1.348 -8.777 1.00 1.18 O ATOM 396 CG2 THR A 27 8.884 0.399 -10.923 1.00 1.33 C ATOM 0 H THR A 27 6.942 1.672 -7.495 1.00 0.41 H new ATOM 0 HA THR A 27 7.346 2.442 -10.309 1.00 0.53 H new ATOM 0 HB THR A 27 8.094 -0.201 -9.031 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.224 0.749 -8.747 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.749 -0.261 -10.860 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.090 -0.096 -11.481 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.166 1.320 -11.434 1.00 1.33 H new ATOM 404 N GLY A 28 5.364 0.127 -9.031 1.00 0.29 N ATOM 405 CA GLY A 28 4.222 -0.711 -9.324 1.00 0.31 C ATOM 406 C GLY A 28 3.118 -0.557 -8.298 1.00 0.29 C ATOM 407 O GLY A 28 3.291 0.128 -7.286 1.00 0.35 O ATOM 0 H GLY A 28 5.673 0.105 -8.059 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.835 -0.461 -10.312 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.539 -1.753 -9.360 1.00 0.31 H new ATOM 411 N SER A 29 1.993 -1.213 -8.538 1.00 0.31 N ATOM 412 CA SER A 29 0.834 -1.066 -7.674 1.00 0.34 C ATOM 413 C SER A 29 -0.043 -2.318 -7.682 1.00 0.37 C ATOM 414 O SER A 29 -0.238 -2.950 -8.723 1.00 0.52 O ATOM 415 CB SER A 29 0.022 0.146 -8.129 1.00 0.43 C ATOM 416 OG SER A 29 -0.210 0.104 -9.528 1.00 0.96 O ATOM 0 H SER A 29 1.859 -1.851 -9.323 1.00 0.31 H new ATOM 0 HA SER A 29 1.184 -0.921 -6.652 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.930 0.170 -7.599 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.554 1.062 -7.872 1.00 0.43 H new ATOM 0 HG SER A 29 -0.733 0.888 -9.797 1.00 0.96 H new ATOM 422 N CYS A 30 -0.560 -2.669 -6.515 1.00 0.34 N ATOM 423 CA CYS A 30 -1.513 -3.763 -6.380 1.00 0.40 C ATOM 424 C CYS A 30 -2.840 -3.213 -5.880 1.00 0.37 C ATOM 425 O CYS A 30 -2.866 -2.416 -4.944 1.00 0.43 O ATOM 426 CB CYS A 30 -0.998 -4.812 -5.389 1.00 0.55 C ATOM 427 SG CYS A 30 0.651 -5.477 -5.778 1.00 1.01 S ATOM 0 H CYS A 30 -0.332 -2.205 -5.635 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.643 -4.235 -7.354 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.971 -4.370 -4.393 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.709 -5.638 -5.352 1.00 0.55 H new ATOM 432 N GLY A 31 -3.932 -3.622 -6.503 1.00 0.39 N ATOM 433 CA GLY A 31 -5.239 -3.190 -6.056 1.00 0.40 C ATOM 434 C GLY A 31 -5.633 -3.882 -4.772 1.00 0.40 C ATOM 435 O GLY A 31 -5.479 -5.097 -4.651 1.00 0.49 O ATOM 0 H GLY A 31 -3.938 -4.245 -7.310 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.236 -2.111 -5.904 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.979 -3.402 -6.828 1.00 0.40 H new ATOM 439 N TYR A 32 -6.124 -3.122 -3.805 1.00 0.38 N ATOM 440 CA TYR A 32 -6.468 -3.686 -2.512 1.00 0.42 C ATOM 441 C TYR A 32 -7.881 -3.247 -2.119 1.00 0.42 C ATOM 442 O TYR A 32 -8.411 -2.289 -2.691 1.00 0.41 O ATOM 443 CB TYR A 32 -5.422 -3.261 -1.469 1.00 0.47 C ATOM 444 CG TYR A 32 -5.212 -4.261 -0.349 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.420 -5.389 -0.526 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.825 -4.079 0.885 1.00 0.97 C ATOM 447 CE1 TYR A 32 -4.247 -6.306 0.493 1.00 1.29 C ATOM 448 CE2 TYR A 32 -5.654 -4.989 1.910 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.785 -6.087 1.707 1.00 1.34 C ATOM 450 OH TYR A 32 -4.700 -7.014 2.727 1.00 1.75 O ATOM 0 H TYR A 32 -6.292 -2.120 -3.891 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.462 -4.775 -2.563 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.470 -3.094 -1.974 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.725 -2.308 -1.036 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.932 -5.552 -1.476 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.446 -3.210 1.045 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.676 -7.205 0.314 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -6.174 -4.865 2.849 1.00 1.30 H new ATOM 0 HH TYR A 32 -5.151 -6.666 3.524 1.00 1.75 H new ATOM 460 N PHE A 33 -8.452 -3.922 -1.115 1.00 0.48 N ATOM 461 CA PHE A 33 -9.883 -3.824 -0.781 1.00 0.54 C ATOM 462 C PHE A 33 -10.442 -2.418 -0.947 1.00 0.56 C ATOM 463 O PHE A 33 -11.241 -2.165 -1.852 1.00 1.24 O ATOM 464 CB PHE A 33 -10.116 -4.294 0.656 1.00 0.64 C ATOM 465 CG PHE A 33 -10.112 -5.786 0.811 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.280 -6.516 0.682 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.932 -6.457 1.087 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.271 -7.889 0.827 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.918 -7.829 1.232 1.00 1.86 C ATOM 470 CZ PHE A 33 -10.119 -8.547 1.088 1.00 1.96 C ATOM 0 H PHE A 33 -7.934 -4.556 -0.506 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.411 -4.466 -1.486 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.344 -3.869 1.297 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.072 -3.904 1.006 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -12.208 -6.007 0.466 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.013 -5.900 1.190 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -12.193 -8.443 0.731 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.996 -8.346 1.453 1.00 1.86 H new ATOM 0 HZ PHE A 33 -10.121 -9.623 1.186 1.00 1.96 H new ATOM 480 N LEU A 34 -10.031 -1.506 -0.089 1.00 0.56 N ATOM 481 CA LEU A 34 -10.495 -0.136 -0.185 1.00 0.53 C ATOM 482 C LEU A 34 -9.320 0.801 -0.374 1.00 0.43 C ATOM 483 O LEU A 34 -9.247 1.851 0.257 1.00 0.49 O ATOM 484 CB LEU A 34 -11.305 0.274 1.052 1.00 0.63 C ATOM 485 CG LEU A 34 -12.708 -0.334 1.171 1.00 0.92 C ATOM 486 CD1 LEU A 34 -12.645 -1.788 1.611 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.553 0.480 2.136 1.00 1.57 C ATOM 0 H LEU A 34 -9.382 -1.686 0.677 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.153 -0.067 -1.051 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.736 0.001 1.941 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.400 1.360 1.056 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.173 -0.306 0.186 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -13.656 -2.190 1.686 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.078 -2.365 0.880 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -12.156 -1.853 2.583 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.547 0.038 2.212 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.082 0.483 3.119 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.638 1.504 1.771 1.00 1.57 H new ATOM 499 N GLY A 35 -8.394 0.412 -1.237 1.00 0.34 N ATOM 500 CA GLY A 35 -7.242 1.246 -1.490 1.00 0.34 C ATOM 501 C GLY A 35 -6.272 0.620 -2.464 1.00 0.28 C ATOM 502 O GLY A 35 -6.642 -0.257 -3.249 1.00 0.33 O ATOM 0 H GLY A 35 -8.420 -0.461 -1.763 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.574 2.208 -1.881 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.729 1.445 -0.549 1.00 0.34 H new ATOM 506 N ILE A 36 -5.033 1.064 -2.415 1.00 0.24 N ATOM 507 CA ILE A 36 -4.020 0.578 -3.330 1.00 0.23 C ATOM 508 C ILE A 36 -2.701 0.321 -2.605 1.00 0.22 C ATOM 509 O ILE A 36 -2.249 1.127 -1.790 1.00 0.26 O ATOM 510 CB ILE A 36 -3.810 1.571 -4.497 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.789 1.023 -5.498 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.376 2.939 -3.976 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.574 1.921 -6.695 1.00 0.37 C ATOM 0 H ILE A 36 -4.702 1.763 -1.749 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.371 -0.368 -3.741 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.762 1.692 -5.013 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.836 0.876 -4.989 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.121 0.044 -5.844 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.235 3.620 -4.815 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.144 3.336 -3.312 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.439 2.839 -3.428 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.839 1.470 -7.361 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.516 2.049 -7.228 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.212 2.893 -6.360 1.00 0.37 H new ATOM 525 N CYS A 37 -2.110 -0.823 -2.886 1.00 0.24 N ATOM 526 CA CYS A 37 -0.811 -1.169 -2.349 1.00 0.27 C ATOM 527 C CYS A 37 0.283 -0.768 -3.326 1.00 0.24 C ATOM 528 O CYS A 37 0.524 -1.449 -4.321 1.00 0.33 O ATOM 529 CB CYS A 37 -0.747 -2.668 -2.059 1.00 0.37 C ATOM 530 SG CYS A 37 -1.566 -3.157 -0.511 1.00 1.11 S ATOM 0 H CYS A 37 -2.516 -1.537 -3.491 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.657 -0.627 -1.416 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.206 -3.208 -2.887 1.00 0.37 H new ATOM 0 HB3 CYS A 37 0.298 -2.976 -2.018 1.00 0.37 H new ATOM 535 N CYS A 38 0.929 0.347 -3.047 1.00 0.23 N ATOM 536 CA CYS A 38 1.955 0.874 -3.929 1.00 0.25 C ATOM 537 C CYS A 38 3.335 0.405 -3.497 1.00 0.20 C ATOM 538 O CYS A 38 3.700 0.515 -2.324 1.00 0.21 O ATOM 539 CB CYS A 38 1.903 2.400 -3.940 1.00 0.35 C ATOM 540 SG CYS A 38 0.318 3.078 -4.519 1.00 1.14 S ATOM 0 H CYS A 38 0.761 0.909 -2.212 1.00 0.23 H new ATOM 0 HA CYS A 38 1.765 0.501 -4.935 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.098 2.768 -2.933 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.703 2.777 -4.578 1.00 0.35 H new ATOM 545 N TYR A 39 4.100 -0.115 -4.444 1.00 0.21 N ATOM 546 CA TYR A 39 5.441 -0.600 -4.159 1.00 0.21 C ATOM 547 C TYR A 39 6.438 -0.020 -5.159 1.00 0.25 C ATOM 548 O TYR A 39 6.059 0.405 -6.256 1.00 0.29 O ATOM 549 CB TYR A 39 5.482 -2.136 -4.175 1.00 0.24 C ATOM 550 CG TYR A 39 5.012 -2.775 -5.464 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.855 -2.863 -6.561 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.719 -3.269 -5.591 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.428 -3.428 -7.746 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.284 -3.836 -6.772 1.00 0.41 C ATOM 555 CZ TYR A 39 4.154 -3.985 -7.816 1.00 0.46 C ATOM 556 OH TYR A 39 3.719 -4.481 -9.027 1.00 0.57 O ATOM 0 H TYR A 39 3.814 -0.212 -5.418 1.00 0.21 H new ATOM 0 HA TYR A 39 5.722 -0.268 -3.160 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.504 -2.459 -3.978 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.867 -2.509 -3.356 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.863 -2.483 -6.487 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.043 -3.208 -4.751 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.076 -3.438 -8.610 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.259 -4.161 -6.871 1.00 0.41 H new ATOM 0 HH TYR A 39 2.813 -4.840 -8.927 1.00 0.57 H new ATOM 566 N PRO A 40 7.729 0.018 -4.801 1.00 0.28 N ATOM 567 CA PRO A 40 8.232 -0.446 -3.501 1.00 0.27 C ATOM 568 C PRO A 40 7.903 0.535 -2.379 1.00 0.31 C ATOM 569 O PRO A 40 7.740 1.731 -2.621 1.00 0.48 O ATOM 570 CB PRO A 40 9.755 -0.525 -3.709 1.00 0.45 C ATOM 571 CG PRO A 40 9.980 -0.301 -5.169 1.00 0.46 C ATOM 572 CD PRO A 40 8.818 0.519 -5.639 1.00 0.36 C ATOM 0 HA PRO A 40 7.782 -1.393 -3.204 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.270 0.229 -3.114 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.142 -1.495 -3.398 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.922 0.219 -5.344 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.033 -1.248 -5.706 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.987 1.586 -5.493 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.617 0.370 -6.700 1.00 0.36 H new ATOM 580 N VAL A 41 7.792 0.026 -1.155 1.00 0.32 N ATOM 581 CA VAL A 41 7.492 0.875 -0.010 1.00 0.50 C ATOM 582 C VAL A 41 8.697 1.746 0.361 1.00 0.62 C ATOM 583 O VAL A 41 9.639 1.296 1.019 1.00 0.74 O ATOM 584 CB VAL A 41 7.009 0.054 1.218 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.011 -1.028 1.600 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.733 0.965 2.408 1.00 1.13 C ATOM 0 H VAL A 41 7.905 -0.963 -0.933 1.00 0.32 H new ATOM 0 HA VAL A 41 6.671 1.528 -0.306 1.00 0.50 H new ATOM 0 HB VAL A 41 6.079 -0.437 0.933 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.639 -1.581 2.462 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.146 -1.711 0.762 1.00 1.31 H new ATOM 0 HG13 VAL A 41 8.967 -0.567 1.850 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.396 0.366 3.254 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.646 1.496 2.679 1.00 1.13 H new ATOM 0 HG23 VAL A 41 5.959 1.686 2.143 1.00 1.13 H new