USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 ALA N :NH3+ -113:sc= 0.0929 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0062 USER MOD Single : A 8 ASN : amide:sc= 0.721 K(o=0.72,f=-2.8!) USER MOD Single : A 21 MET CE :methyl -172:sc= 0 (180deg=-0.0702) USER MOD Single : A 23 GLN : amide:sc= -0.991 K(o=-0.99,f=-2.4!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= 0.465 (180deg=-0.651) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0373 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.622 12.443 -6.705 1.00 1.85 N ATOM 2 CA ALA A 1 1.421 12.008 -5.294 1.00 1.43 C ATOM 3 C ALA A 1 2.644 11.212 -4.842 1.00 1.29 C ATOM 4 O ALA A 1 3.362 10.670 -5.656 1.00 1.50 O ATOM 5 CB ALA A 1 0.176 11.122 -5.196 1.00 1.52 C ATOM 0 H1 ALA A 1 1.715 13.478 -6.739 1.00 1.85 H new ATOM 0 H2 ALA A 1 2.486 12.005 -7.084 1.00 1.85 H new ATOM 0 H3 ALA A 1 0.805 12.150 -7.278 1.00 1.85 H new ATOM 0 HA ALA A 1 1.288 12.883 -4.658 1.00 1.43 H new ATOM 0 HB1 ALA A 1 0.034 10.807 -4.162 1.00 1.52 H new ATOM 0 HB2 ALA A 1 -0.697 11.684 -5.527 1.00 1.52 H new ATOM 0 HB3 ALA A 1 0.304 10.244 -5.829 1.00 1.52 H new ATOM 13 N PRO A 2 2.842 11.170 -3.553 1.00 1.13 N ATOM 14 CA PRO A 2 3.973 10.449 -2.945 1.00 1.23 C ATOM 15 C PRO A 2 3.698 8.947 -2.925 1.00 1.06 C ATOM 16 O PRO A 2 2.658 8.503 -2.483 1.00 1.16 O ATOM 17 CB PRO A 2 4.035 11.013 -1.523 1.00 1.40 C ATOM 18 CG PRO A 2 2.631 11.588 -1.219 1.00 1.29 C ATOM 19 CD PRO A 2 1.953 11.835 -2.579 1.00 1.13 C ATOM 0 HA PRO A 2 4.908 10.578 -3.490 1.00 1.23 H new ATOM 0 HB2 PRO A 2 4.299 10.234 -0.808 1.00 1.40 H new ATOM 0 HB3 PRO A 2 4.797 11.788 -1.446 1.00 1.40 H new ATOM 0 HG2 PRO A 2 2.049 10.891 -0.617 1.00 1.29 H new ATOM 0 HG3 PRO A 2 2.707 12.514 -0.650 1.00 1.29 H new ATOM 0 HD2 PRO A 2 0.948 11.414 -2.605 1.00 1.13 H new ATOM 0 HD3 PRO A 2 1.858 12.900 -2.789 1.00 1.13 H new ATOM 27 N LEU A 3 4.620 8.158 -3.398 1.00 0.91 N ATOM 28 CA LEU A 3 4.405 6.687 -3.401 1.00 0.83 C ATOM 29 C LEU A 3 5.022 6.067 -2.146 1.00 0.67 C ATOM 30 O LEU A 3 5.239 4.874 -2.080 1.00 0.94 O ATOM 31 CB LEU A 3 5.061 6.080 -4.642 1.00 0.99 C ATOM 32 CG LEU A 3 3.981 5.524 -5.571 1.00 1.21 C ATOM 33 CD1 LEU A 3 3.026 6.648 -5.986 1.00 1.32 C ATOM 34 CD2 LEU A 3 4.641 4.931 -6.817 1.00 1.45 C ATOM 0 H LEU A 3 5.512 8.468 -3.782 1.00 0.91 H new ATOM 0 HA LEU A 3 3.335 6.482 -3.413 1.00 0.83 H new ATOM 0 HB2 LEU A 3 5.649 6.836 -5.162 1.00 0.99 H new ATOM 0 HB3 LEU A 3 5.749 5.286 -4.351 1.00 0.99 H new ATOM 0 HG LEU A 3 3.419 4.749 -5.049 1.00 1.21 H new ATOM 0 HD11 LEU A 3 2.258 6.247 -6.648 1.00 1.32 H new ATOM 0 HD12 LEU A 3 2.555 7.072 -5.099 1.00 1.32 H new ATOM 0 HD13 LEU A 3 3.584 7.426 -6.507 1.00 1.32 H new ATOM 0 HD21 LEU A 3 3.873 4.534 -7.481 1.00 1.45 H new ATOM 0 HD22 LEU A 3 5.203 5.708 -7.336 1.00 1.45 H new ATOM 0 HD23 LEU A 3 5.317 4.128 -6.523 1.00 1.45 H new ATOM 46 N SER A 4 5.304 6.854 -1.147 1.00 0.69 N ATOM 47 CA SER A 4 5.903 6.291 0.091 1.00 0.59 C ATOM 48 C SER A 4 4.828 6.198 1.173 1.00 0.54 C ATOM 49 O SER A 4 4.312 7.196 1.636 1.00 0.82 O ATOM 50 CB SER A 4 7.028 7.209 0.560 1.00 0.70 C ATOM 51 OG SER A 4 7.272 8.191 -0.441 1.00 0.92 O ATOM 0 H SER A 4 5.145 7.862 -1.135 1.00 0.69 H new ATOM 0 HA SER A 4 6.302 5.296 -0.106 1.00 0.59 H new ATOM 0 HB2 SER A 4 6.755 7.689 1.500 1.00 0.70 H new ATOM 0 HB3 SER A 4 7.932 6.630 0.748 1.00 0.70 H new ATOM 0 HG SER A 4 7.993 8.786 -0.147 1.00 0.92 H new ATOM 57 N CYS A 5 4.492 5.010 1.588 1.00 0.36 N ATOM 58 CA CYS A 5 3.460 4.860 2.648 1.00 0.34 C ATOM 59 C CYS A 5 4.158 4.846 4.004 1.00 0.35 C ATOM 60 O CYS A 5 4.375 3.805 4.591 1.00 0.42 O ATOM 61 CB CYS A 5 2.704 3.547 2.444 1.00 0.35 C ATOM 62 SG CYS A 5 1.362 3.429 3.656 1.00 0.44 S ATOM 0 H CYS A 5 4.887 4.137 1.239 1.00 0.36 H new ATOM 0 HA CYS A 5 2.752 5.687 2.602 1.00 0.34 H new ATOM 0 HB2 CYS A 5 2.300 3.501 1.433 1.00 0.35 H new ATOM 0 HB3 CYS A 5 3.384 2.702 2.555 1.00 0.35 H new ATOM 67 N GLY A 6 4.523 5.992 4.498 1.00 0.43 N ATOM 68 CA GLY A 6 5.223 6.052 5.812 1.00 0.51 C ATOM 69 C GLY A 6 4.272 5.633 6.937 1.00 0.49 C ATOM 70 O GLY A 6 4.702 5.194 7.983 1.00 0.54 O ATOM 0 H GLY A 6 4.367 6.894 4.049 1.00 0.43 H new ATOM 0 HA2 GLY A 6 6.094 5.396 5.799 1.00 0.51 H new ATOM 0 HA3 GLY A 6 5.588 7.063 5.992 1.00 0.51 H new ATOM 74 N ARG A 7 2.987 5.770 6.737 1.00 0.48 N ATOM 75 CA ARG A 7 2.022 5.382 7.805 1.00 0.50 C ATOM 76 C ARG A 7 2.251 3.925 8.208 1.00 0.46 C ATOM 77 O ARG A 7 2.312 3.598 9.375 1.00 0.55 O ATOM 78 CB ARG A 7 0.592 5.537 7.288 1.00 0.55 C ATOM 79 CG ARG A 7 0.290 7.016 7.046 1.00 0.66 C ATOM 80 CD ARG A 7 -0.915 7.141 6.113 1.00 0.76 C ATOM 81 NE ARG A 7 -1.831 5.984 6.322 1.00 0.67 N ATOM 82 CZ ARG A 7 -2.273 5.310 5.291 1.00 0.62 C ATOM 83 NH1 ARG A 7 -3.185 5.837 4.511 1.00 0.88 N ATOM 84 NH2 ARG A 7 -1.806 4.112 5.039 1.00 0.62 N ATOM 0 H ARG A 7 2.566 6.133 5.882 1.00 0.48 H new ATOM 0 HA ARG A 7 2.173 6.028 8.670 1.00 0.50 H new ATOM 0 HB2 ARG A 7 0.466 4.974 6.363 1.00 0.55 H new ATOM 0 HB3 ARG A 7 -0.113 5.125 8.010 1.00 0.55 H new ATOM 0 HG2 ARG A 7 0.085 7.516 7.992 1.00 0.66 H new ATOM 0 HG3 ARG A 7 1.157 7.509 6.606 1.00 0.66 H new ATOM 0 HD2 ARG A 7 -1.442 8.075 6.307 1.00 0.76 H new ATOM 0 HD3 ARG A 7 -0.583 7.172 5.075 1.00 0.76 H new ATOM 0 HE ARG A 7 -2.113 5.718 7.266 1.00 0.67 H new ATOM 0 HH11 ARG A 7 -3.548 6.770 4.708 1.00 0.88 H new ATOM 0 HH12 ARG A 7 -3.532 5.315 3.707 1.00 0.88 H new ATOM 0 HH21 ARG A 7 -1.097 3.703 5.647 1.00 0.62 H new ATOM 0 HH22 ARG A 7 -2.152 3.588 4.235 1.00 0.62 H new ATOM 98 N ASN A 8 2.368 3.046 7.254 1.00 0.42 N ATOM 99 CA ASN A 8 2.584 1.613 7.593 1.00 0.43 C ATOM 100 C ASN A 8 4.005 1.192 7.215 1.00 0.42 C ATOM 101 O ASN A 8 4.355 0.032 7.303 1.00 0.54 O ATOM 102 CB ASN A 8 1.584 0.752 6.822 1.00 0.47 C ATOM 103 CG ASN A 8 0.174 1.308 7.015 1.00 0.56 C ATOM 104 OD1 ASN A 8 -0.318 2.051 6.186 1.00 0.64 O ATOM 105 ND2 ASN A 8 -0.503 0.983 8.083 1.00 0.72 N ATOM 0 H ASN A 8 2.324 3.257 6.257 1.00 0.42 H new ATOM 0 HA ASN A 8 2.442 1.477 8.665 1.00 0.43 H new ATOM 0 HB2 ASN A 8 1.840 0.741 5.762 1.00 0.47 H new ATOM 0 HB3 ASN A 8 1.630 -0.279 7.172 1.00 0.47 H new ATOM 0 HD21 ASN A 8 -1.444 1.352 8.222 1.00 0.72 H new ATOM 0 HD22 ASN A 8 -0.091 0.360 8.778 1.00 0.72 H new ATOM 112 N GLY A 9 4.831 2.113 6.794 1.00 0.44 N ATOM 113 CA GLY A 9 6.221 1.745 6.416 1.00 0.45 C ATOM 114 C GLY A 9 6.194 0.862 5.170 1.00 0.39 C ATOM 115 O GLY A 9 6.780 -0.201 5.139 1.00 0.49 O ATOM 0 H GLY A 9 4.601 3.102 6.697 1.00 0.44 H new ATOM 0 HA2 GLY A 9 6.807 2.644 6.225 1.00 0.45 H new ATOM 0 HA3 GLY A 9 6.705 1.218 7.238 1.00 0.45 H new ATOM 119 N GLY A 10 5.517 1.290 4.141 1.00 0.37 N ATOM 120 CA GLY A 10 5.455 0.474 2.897 1.00 0.36 C ATOM 121 C GLY A 10 5.421 1.409 1.691 1.00 0.32 C ATOM 122 O GLY A 10 5.765 2.570 1.790 1.00 0.41 O ATOM 0 H GLY A 10 5.003 2.171 4.108 1.00 0.37 H new ATOM 0 HA2 GLY A 10 6.320 -0.187 2.837 1.00 0.36 H new ATOM 0 HA3 GLY A 10 4.569 -0.161 2.907 1.00 0.36 H new ATOM 126 N VAL A 11 5.000 0.925 0.554 1.00 0.31 N ATOM 127 CA VAL A 11 4.942 1.806 -0.645 1.00 0.30 C ATOM 128 C VAL A 11 3.492 1.932 -1.109 1.00 0.28 C ATOM 129 O VAL A 11 2.739 0.979 -1.085 1.00 0.35 O ATOM 130 CB VAL A 11 5.793 1.216 -1.777 1.00 0.36 C ATOM 131 CG1 VAL A 11 7.068 2.046 -1.939 1.00 0.92 C ATOM 132 CG2 VAL A 11 6.168 -0.231 -1.448 1.00 0.82 C ATOM 0 H VAL A 11 4.696 -0.037 0.405 1.00 0.31 H new ATOM 0 HA VAL A 11 5.333 2.790 -0.385 1.00 0.30 H new ATOM 0 HB VAL A 11 5.220 1.236 -2.704 1.00 0.36 H new ATOM 0 HG11 VAL A 11 7.674 1.628 -2.743 1.00 0.92 H new ATOM 0 HG12 VAL A 11 6.804 3.075 -2.181 1.00 0.92 H new ATOM 0 HG13 VAL A 11 7.636 2.026 -1.009 1.00 0.92 H new ATOM 0 HG21 VAL A 11 6.772 -0.643 -2.256 1.00 0.82 H new ATOM 0 HG22 VAL A 11 6.738 -0.257 -0.519 1.00 0.82 H new ATOM 0 HG23 VAL A 11 5.261 -0.825 -1.334 1.00 0.82 H new ATOM 142 N CYS A 12 3.097 3.101 -1.529 1.00 0.30 N ATOM 143 CA CYS A 12 1.695 3.295 -1.997 1.00 0.30 C ATOM 144 C CYS A 12 1.589 2.847 -3.454 1.00 0.32 C ATOM 145 O CYS A 12 1.706 3.641 -4.365 1.00 0.45 O ATOM 146 CB CYS A 12 1.321 4.776 -1.894 1.00 0.35 C ATOM 147 SG CYS A 12 1.043 5.210 -0.158 1.00 0.38 S ATOM 0 H CYS A 12 3.686 3.933 -1.569 1.00 0.30 H new ATOM 0 HA CYS A 12 1.017 2.707 -1.378 1.00 0.30 H new ATOM 0 HB2 CYS A 12 2.117 5.393 -2.311 1.00 0.35 H new ATOM 0 HB3 CYS A 12 0.423 4.977 -2.478 1.00 0.35 H new ATOM 152 N ILE A 13 1.370 1.584 -3.683 1.00 0.32 N ATOM 153 CA ILE A 13 1.259 1.093 -5.083 1.00 0.38 C ATOM 154 C ILE A 13 -0.219 0.960 -5.458 1.00 0.37 C ATOM 155 O ILE A 13 -0.975 0.311 -4.763 1.00 0.37 O ATOM 156 CB ILE A 13 1.936 -0.275 -5.200 1.00 0.45 C ATOM 157 CG1 ILE A 13 3.247 -0.269 -4.407 1.00 0.54 C ATOM 158 CG2 ILE A 13 2.235 -0.573 -6.672 1.00 0.64 C ATOM 159 CD1 ILE A 13 3.958 -1.612 -4.588 1.00 0.59 C ATOM 0 H ILE A 13 1.263 0.871 -2.962 1.00 0.32 H new ATOM 0 HA ILE A 13 1.746 1.799 -5.756 1.00 0.38 H new ATOM 0 HB ILE A 13 1.272 -1.041 -4.800 1.00 0.45 H new ATOM 0 HG12 ILE A 13 3.888 0.543 -4.750 1.00 0.54 H new ATOM 0 HG13 ILE A 13 3.045 -0.092 -3.351 1.00 0.54 H new ATOM 0 HG21 ILE A 13 2.717 -1.547 -6.755 1.00 0.64 H new ATOM 0 HG22 ILE A 13 1.304 -0.579 -7.238 1.00 0.64 H new ATOM 0 HG23 ILE A 13 2.897 0.195 -7.071 1.00 0.64 H new ATOM 0 HD11 ILE A 13 4.891 -1.609 -4.024 1.00 0.59 H new ATOM 0 HD12 ILE A 13 3.317 -2.415 -4.224 1.00 0.59 H new ATOM 0 HD13 ILE A 13 4.173 -1.770 -5.645 1.00 0.59 H new ATOM 171 N PRO A 14 -0.584 1.578 -6.550 1.00 0.42 N ATOM 172 CA PRO A 14 -1.966 1.546 -7.056 1.00 0.46 C ATOM 173 C PRO A 14 -2.225 0.232 -7.792 1.00 0.42 C ATOM 174 O PRO A 14 -1.350 -0.604 -7.907 1.00 0.43 O ATOM 175 CB PRO A 14 -2.021 2.732 -8.023 1.00 0.58 C ATOM 176 CG PRO A 14 -0.560 3.020 -8.446 1.00 0.61 C ATOM 177 CD PRO A 14 0.344 2.372 -7.378 1.00 0.51 C ATOM 0 HA PRO A 14 -2.717 1.611 -6.268 1.00 0.46 H new ATOM 0 HB2 PRO A 14 -2.637 2.497 -8.891 1.00 0.58 H new ATOM 0 HB3 PRO A 14 -2.465 3.604 -7.543 1.00 0.58 H new ATOM 0 HG2 PRO A 14 -0.353 2.605 -9.432 1.00 0.61 H new ATOM 0 HG3 PRO A 14 -0.379 4.093 -8.508 1.00 0.61 H new ATOM 0 HD2 PRO A 14 1.109 1.743 -7.833 1.00 0.51 H new ATOM 0 HD3 PRO A 14 0.862 3.125 -6.784 1.00 0.51 H new ATOM 185 N ILE A 15 -3.419 0.048 -8.293 1.00 0.46 N ATOM 186 CA ILE A 15 -3.743 -1.210 -9.026 1.00 0.49 C ATOM 187 C ILE A 15 -3.334 -2.412 -8.161 1.00 0.44 C ATOM 188 O ILE A 15 -3.573 -2.426 -6.969 1.00 0.50 O ATOM 189 CB ILE A 15 -2.997 -1.223 -10.366 1.00 0.57 C ATOM 190 CG1 ILE A 15 -2.842 0.211 -10.881 1.00 0.70 C ATOM 191 CG2 ILE A 15 -3.793 -2.039 -11.388 1.00 0.66 C ATOM 192 CD1 ILE A 15 -2.414 0.182 -12.349 1.00 0.88 C ATOM 0 H ILE A 15 -4.185 0.718 -8.225 1.00 0.46 H new ATOM 0 HA ILE A 15 -4.813 -1.268 -9.225 1.00 0.49 H new ATOM 0 HB ILE A 15 -2.013 -1.671 -10.225 1.00 0.57 H new ATOM 0 HG12 ILE A 15 -3.784 0.750 -10.776 1.00 0.70 H new ATOM 0 HG13 ILE A 15 -2.101 0.745 -10.286 1.00 0.70 H new ATOM 0 HG21 ILE A 15 -3.262 -2.048 -12.340 1.00 0.66 H new ATOM 0 HG22 ILE A 15 -3.908 -3.061 -11.027 1.00 0.66 H new ATOM 0 HG23 ILE A 15 -4.777 -1.590 -11.525 1.00 0.66 H new ATOM 0 HD11 ILE A 15 -2.304 1.202 -12.716 1.00 0.88 H new ATOM 0 HD12 ILE A 15 -1.462 -0.341 -12.440 1.00 0.88 H new ATOM 0 HD13 ILE A 15 -3.171 -0.336 -12.938 1.00 0.88 H new ATOM 204 N ARG A 16 -2.723 -3.416 -8.731 1.00 0.48 N ATOM 205 CA ARG A 16 -2.317 -4.589 -7.911 1.00 0.48 C ATOM 206 C ARG A 16 -0.802 -4.565 -7.709 1.00 0.40 C ATOM 207 O ARG A 16 -0.049 -4.254 -8.611 1.00 0.48 O ATOM 208 CB ARG A 16 -2.722 -5.884 -8.622 1.00 0.57 C ATOM 209 CG ARG A 16 -2.210 -5.872 -10.064 1.00 0.60 C ATOM 210 CD ARG A 16 -1.488 -7.188 -10.360 1.00 0.72 C ATOM 211 NE ARG A 16 -0.257 -7.280 -9.527 1.00 0.66 N ATOM 212 CZ ARG A 16 0.916 -7.141 -10.085 1.00 0.78 C ATOM 213 NH1 ARG A 16 1.453 -5.952 -10.187 1.00 0.96 N ATOM 214 NH2 ARG A 16 1.548 -8.192 -10.543 1.00 1.07 N ATOM 0 H ARG A 16 -2.490 -3.473 -9.722 1.00 0.48 H new ATOM 0 HA ARG A 16 -2.815 -4.544 -6.942 1.00 0.48 H new ATOM 0 HB2 ARG A 16 -2.314 -6.743 -8.090 1.00 0.57 H new ATOM 0 HB3 ARG A 16 -3.807 -5.989 -8.614 1.00 0.57 H new ATOM 0 HG2 ARG A 16 -3.042 -5.738 -10.755 1.00 0.60 H new ATOM 0 HG3 ARG A 16 -1.532 -5.031 -10.214 1.00 0.60 H new ATOM 0 HD2 ARG A 16 -2.146 -8.031 -10.149 1.00 0.72 H new ATOM 0 HD3 ARG A 16 -1.229 -7.243 -11.417 1.00 0.72 H new ATOM 0 HE ARG A 16 -0.329 -7.451 -8.524 1.00 0.66 H new ATOM 0 HH11 ARG A 16 0.956 -5.136 -9.831 1.00 0.96 H new ATOM 0 HH12 ARG A 16 2.369 -5.842 -10.622 1.00 0.96 H new ATOM 0 HH21 ARG A 16 1.124 -9.116 -10.464 1.00 1.07 H new ATOM 0 HH22 ARG A 16 2.464 -8.086 -10.979 1.00 1.07 H new ATOM 228 N CYS A 17 -0.348 -4.890 -6.532 1.00 0.40 N ATOM 229 CA CYS A 17 1.117 -4.885 -6.274 1.00 0.37 C ATOM 230 C CYS A 17 1.708 -6.221 -6.724 1.00 0.34 C ATOM 231 O CYS A 17 0.997 -7.196 -6.859 1.00 0.38 O ATOM 232 CB CYS A 17 1.371 -4.691 -4.779 1.00 0.41 C ATOM 233 SG CYS A 17 0.301 -3.375 -4.149 1.00 0.52 S ATOM 0 H CYS A 17 -0.928 -5.159 -5.738 1.00 0.40 H new ATOM 0 HA CYS A 17 1.586 -4.071 -6.827 1.00 0.37 H new ATOM 0 HB2 CYS A 17 1.176 -5.620 -4.243 1.00 0.41 H new ATOM 0 HB3 CYS A 17 2.417 -4.437 -4.607 1.00 0.41 H new ATOM 238 N PRO A 18 2.993 -6.222 -6.947 1.00 0.35 N ATOM 239 CA PRO A 18 3.722 -7.423 -7.387 1.00 0.38 C ATOM 240 C PRO A 18 3.970 -8.358 -6.201 1.00 0.33 C ATOM 241 O PRO A 18 3.779 -7.986 -5.061 1.00 0.38 O ATOM 242 CB PRO A 18 5.042 -6.864 -7.926 1.00 0.50 C ATOM 243 CG PRO A 18 5.233 -5.479 -7.261 1.00 0.53 C ATOM 244 CD PRO A 18 3.842 -5.024 -6.784 1.00 0.43 C ATOM 0 HA PRO A 18 3.179 -8.009 -8.129 1.00 0.38 H new ATOM 0 HB2 PRO A 18 5.872 -7.528 -7.686 1.00 0.50 H new ATOM 0 HB3 PRO A 18 5.011 -6.773 -9.012 1.00 0.50 H new ATOM 0 HG2 PRO A 18 5.928 -5.544 -6.423 1.00 0.53 H new ATOM 0 HG3 PRO A 18 5.653 -4.764 -7.969 1.00 0.53 H new ATOM 0 HD2 PRO A 18 3.866 -4.691 -5.746 1.00 0.43 H new ATOM 0 HD3 PRO A 18 3.471 -4.189 -7.378 1.00 0.43 H new ATOM 252 N VAL A 19 4.394 -9.564 -6.468 1.00 0.36 N ATOM 253 CA VAL A 19 4.664 -10.534 -5.369 1.00 0.37 C ATOM 254 C VAL A 19 5.716 -9.945 -4.423 1.00 0.39 C ATOM 255 O VAL A 19 6.609 -9.248 -4.858 1.00 0.43 O ATOM 256 CB VAL A 19 5.190 -11.839 -5.986 1.00 0.46 C ATOM 257 CG1 VAL A 19 6.067 -12.592 -4.981 1.00 0.71 C ATOM 258 CG2 VAL A 19 4.006 -12.722 -6.388 1.00 0.83 C ATOM 0 H VAL A 19 4.566 -9.921 -7.408 1.00 0.36 H new ATOM 0 HA VAL A 19 3.751 -10.734 -4.807 1.00 0.37 H new ATOM 0 HB VAL A 19 5.790 -11.597 -6.864 1.00 0.46 H new ATOM 0 HG11 VAL A 19 6.431 -13.514 -5.435 1.00 0.71 H new ATOM 0 HG12 VAL A 19 6.914 -11.968 -4.698 1.00 0.71 H new ATOM 0 HG13 VAL A 19 5.481 -12.831 -4.094 1.00 0.71 H new ATOM 0 HG21 VAL A 19 4.376 -13.649 -6.826 1.00 0.83 H new ATOM 0 HG22 VAL A 19 3.407 -12.951 -5.507 1.00 0.83 H new ATOM 0 HG23 VAL A 19 3.391 -12.196 -7.118 1.00 0.83 H new ATOM 268 N PRO A 20 5.584 -10.247 -3.154 1.00 0.43 N ATOM 269 CA PRO A 20 4.497 -11.095 -2.626 1.00 0.44 C ATOM 270 C PRO A 20 3.193 -10.300 -2.469 1.00 0.41 C ATOM 271 O PRO A 20 2.158 -10.863 -2.172 1.00 0.47 O ATOM 272 CB PRO A 20 5.026 -11.541 -1.262 1.00 0.54 C ATOM 273 CG PRO A 20 6.093 -10.500 -0.842 1.00 0.57 C ATOM 274 CD PRO A 20 6.528 -9.771 -2.128 1.00 0.51 C ATOM 0 HA PRO A 20 4.255 -11.927 -3.287 1.00 0.44 H new ATOM 0 HB2 PRO A 20 4.220 -11.587 -0.530 1.00 0.54 H new ATOM 0 HB3 PRO A 20 5.460 -12.539 -1.322 1.00 0.54 H new ATOM 0 HG2 PRO A 20 5.683 -9.796 -0.118 1.00 0.57 H new ATOM 0 HG3 PRO A 20 6.944 -10.988 -0.367 1.00 0.57 H new ATOM 0 HD2 PRO A 20 6.474 -8.689 -2.009 1.00 0.51 H new ATOM 0 HD3 PRO A 20 7.558 -10.012 -2.393 1.00 0.51 H new ATOM 282 N MET A 21 3.231 -9.007 -2.667 1.00 0.37 N ATOM 283 CA MET A 21 1.992 -8.183 -2.539 1.00 0.38 C ATOM 284 C MET A 21 1.467 -8.242 -1.104 1.00 0.39 C ATOM 285 O MET A 21 0.505 -8.921 -0.812 1.00 0.66 O ATOM 286 CB MET A 21 0.920 -8.710 -3.497 1.00 0.45 C ATOM 287 CG MET A 21 -0.196 -7.673 -3.642 1.00 0.53 C ATOM 288 SD MET A 21 -1.798 -8.460 -3.335 1.00 0.81 S ATOM 289 CE MET A 21 -1.875 -9.435 -4.858 1.00 1.10 C ATOM 0 H MET A 21 4.072 -8.484 -2.913 1.00 0.37 H new ATOM 0 HA MET A 21 2.229 -7.149 -2.790 1.00 0.38 H new ATOM 0 HB2 MET A 21 1.361 -8.922 -4.471 1.00 0.45 H new ATOM 0 HB3 MET A 21 0.512 -9.648 -3.121 1.00 0.45 H new ATOM 0 HG2 MET A 21 -0.040 -6.855 -2.939 1.00 0.53 H new ATOM 0 HG3 MET A 21 -0.177 -7.241 -4.642 1.00 0.53 H new ATOM 0 HE1 MET A 21 -2.858 -9.897 -4.945 1.00 1.10 H new ATOM 0 HE2 MET A 21 -1.703 -8.785 -5.716 1.00 1.10 H new ATOM 0 HE3 MET A 21 -1.110 -10.211 -4.832 1.00 1.10 H new ATOM 299 N ARG A 22 2.080 -7.524 -0.208 1.00 0.27 N ATOM 300 CA ARG A 22 1.599 -7.532 1.200 1.00 0.32 C ATOM 301 C ARG A 22 0.878 -6.216 1.483 1.00 0.27 C ATOM 302 O ARG A 22 1.489 -5.230 1.842 1.00 0.35 O ATOM 303 CB ARG A 22 2.787 -7.676 2.154 1.00 0.43 C ATOM 304 CG ARG A 22 2.460 -8.725 3.217 1.00 0.54 C ATOM 305 CD ARG A 22 3.660 -9.652 3.411 1.00 0.67 C ATOM 306 NE ARG A 22 4.035 -10.264 2.107 1.00 0.66 N ATOM 307 CZ ARG A 22 3.744 -11.514 1.871 1.00 0.66 C ATOM 308 NH1 ARG A 22 4.568 -12.456 2.254 1.00 0.76 N ATOM 309 NH2 ARG A 22 2.630 -11.818 1.253 1.00 0.73 N ATOM 0 H ARG A 22 2.892 -6.933 -0.388 1.00 0.27 H new ATOM 0 HA ARG A 22 0.919 -8.370 1.349 1.00 0.32 H new ATOM 0 HB2 ARG A 22 3.679 -7.969 1.600 1.00 0.43 H new ATOM 0 HB3 ARG A 22 3.006 -6.719 2.627 1.00 0.43 H new ATOM 0 HG2 ARG A 22 2.209 -8.237 4.159 1.00 0.54 H new ATOM 0 HG3 ARG A 22 1.587 -9.303 2.915 1.00 0.54 H new ATOM 0 HD2 ARG A 22 4.503 -9.092 3.817 1.00 0.67 H new ATOM 0 HD3 ARG A 22 3.417 -10.431 4.133 1.00 0.67 H new ATOM 0 HE ARG A 22 4.518 -9.708 1.401 1.00 0.66 H new ATOM 0 HH11 ARG A 22 5.434 -12.212 2.735 1.00 0.76 H new ATOM 0 HH12 ARG A 22 4.344 -13.434 2.072 1.00 0.76 H new ATOM 0 HH21 ARG A 22 1.993 -11.079 0.958 1.00 0.73 H new ATOM 0 HH22 ARG A 22 2.400 -12.794 1.067 1.00 0.73 H new ATOM 323 N GLN A 23 -0.416 -6.188 1.320 1.00 0.28 N ATOM 324 CA GLN A 23 -1.167 -4.930 1.581 1.00 0.28 C ATOM 325 C GLN A 23 -1.230 -4.689 3.087 1.00 0.28 C ATOM 326 O GLN A 23 -1.726 -5.508 3.833 1.00 0.40 O ATOM 327 CB GLN A 23 -2.587 -5.047 1.023 1.00 0.34 C ATOM 328 CG GLN A 23 -2.786 -4.011 -0.085 1.00 0.55 C ATOM 329 CD GLN A 23 -3.552 -4.644 -1.248 1.00 0.82 C ATOM 330 OE1 GLN A 23 -4.555 -4.114 -1.689 1.00 1.01 O ATOM 331 NE2 GLN A 23 -3.121 -5.762 -1.769 1.00 1.23 N ATOM 0 H GLN A 23 -0.984 -6.980 1.018 1.00 0.28 H new ATOM 0 HA GLN A 23 -0.660 -4.097 1.094 1.00 0.28 H new ATOM 0 HB2 GLN A 23 -2.754 -6.051 0.632 1.00 0.34 H new ATOM 0 HB3 GLN A 23 -3.316 -4.890 1.818 1.00 0.34 H new ATOM 0 HG2 GLN A 23 -3.335 -3.152 0.301 1.00 0.55 H new ATOM 0 HG3 GLN A 23 -1.820 -3.643 -0.430 1.00 0.55 H new ATOM 0 HE21 GLN A 23 -2.280 -6.206 -1.399 1.00 1.23 H new ATOM 0 HE22 GLN A 23 -3.625 -6.191 -2.545 1.00 1.23 H new ATOM 340 N ILE A 24 -0.727 -3.576 3.538 1.00 0.28 N ATOM 341 CA ILE A 24 -0.751 -3.282 4.996 1.00 0.30 C ATOM 342 C ILE A 24 -1.447 -1.939 5.251 1.00 0.31 C ATOM 343 O ILE A 24 -1.356 -1.381 6.325 1.00 0.54 O ATOM 344 CB ILE A 24 0.687 -3.213 5.513 1.00 0.37 C ATOM 345 CG1 ILE A 24 1.386 -1.992 4.906 1.00 0.47 C ATOM 346 CG2 ILE A 24 1.436 -4.484 5.110 1.00 0.52 C ATOM 347 CD1 ILE A 24 2.738 -2.404 4.325 1.00 0.69 C ATOM 0 H ILE A 24 -0.299 -2.855 2.958 1.00 0.28 H new ATOM 0 HA ILE A 24 -1.298 -4.069 5.514 1.00 0.30 H new ATOM 0 HB ILE A 24 0.681 -3.127 6.600 1.00 0.37 H new ATOM 0 HG12 ILE A 24 0.763 -1.555 4.126 1.00 0.47 H new ATOM 0 HG13 ILE A 24 1.526 -1.226 5.668 1.00 0.47 H new ATOM 0 HG21 ILE A 24 2.461 -4.435 5.478 1.00 0.52 H new ATOM 0 HG22 ILE A 24 0.937 -5.352 5.540 1.00 0.52 H new ATOM 0 HG23 ILE A 24 1.445 -4.572 4.024 1.00 0.52 H new ATOM 0 HD11 ILE A 24 3.230 -1.532 3.895 1.00 0.69 H new ATOM 0 HD12 ILE A 24 3.362 -2.820 5.116 1.00 0.69 H new ATOM 0 HD13 ILE A 24 2.587 -3.155 3.549 1.00 0.69 H new ATOM 359 N GLY A 25 -2.140 -1.409 4.279 1.00 0.29 N ATOM 360 CA GLY A 25 -2.828 -0.105 4.489 1.00 0.35 C ATOM 361 C GLY A 25 -3.310 0.428 3.142 1.00 0.28 C ATOM 362 O GLY A 25 -3.099 -0.185 2.114 1.00 0.34 O ATOM 0 H GLY A 25 -2.258 -1.821 3.353 1.00 0.29 H new ATOM 0 HA2 GLY A 25 -3.672 -0.230 5.168 1.00 0.35 H new ATOM 0 HA3 GLY A 25 -2.148 0.608 4.954 1.00 0.35 H new ATOM 366 N THR A 26 -3.956 1.560 3.131 1.00 0.30 N ATOM 367 CA THR A 26 -4.447 2.120 1.844 1.00 0.26 C ATOM 368 C THR A 26 -3.736 3.445 1.562 1.00 0.26 C ATOM 369 O THR A 26 -3.081 4.003 2.421 1.00 0.33 O ATOM 370 CB THR A 26 -5.953 2.351 1.942 1.00 0.34 C ATOM 371 OG1 THR A 26 -6.236 3.126 3.101 1.00 0.46 O ATOM 372 CG2 THR A 26 -6.671 1.004 2.037 1.00 0.41 C ATOM 0 H THR A 26 -4.165 2.120 3.957 1.00 0.30 H new ATOM 0 HA THR A 26 -4.239 1.423 1.033 1.00 0.26 H new ATOM 0 HB THR A 26 -6.300 2.882 1.056 1.00 0.34 H new ATOM 0 HG1 THR A 26 -7.202 3.277 3.165 1.00 0.46 H new ATOM 0 HG21 THR A 26 -7.746 1.169 2.107 1.00 0.41 H new ATOM 0 HG22 THR A 26 -6.452 0.411 1.149 1.00 0.41 H new ATOM 0 HG23 THR A 26 -6.327 0.470 2.923 1.00 0.41 H new ATOM 380 N CYS A 27 -3.858 3.951 0.368 1.00 0.26 N ATOM 381 CA CYS A 27 -3.191 5.236 0.028 1.00 0.32 C ATOM 382 C CYS A 27 -4.130 6.087 -0.826 1.00 0.38 C ATOM 383 O CYS A 27 -4.669 5.630 -1.820 1.00 0.39 O ATOM 384 CB CYS A 27 -1.911 4.956 -0.763 1.00 0.33 C ATOM 385 SG CYS A 27 -0.661 4.241 0.331 1.00 0.35 S ATOM 0 H CYS A 27 -4.393 3.528 -0.390 1.00 0.26 H new ATOM 0 HA CYS A 27 -2.945 5.768 0.947 1.00 0.32 H new ATOM 0 HB2 CYS A 27 -2.122 4.272 -1.585 1.00 0.33 H new ATOM 0 HB3 CYS A 27 -1.536 5.879 -1.205 1.00 0.33 H new ATOM 390 N PHE A 28 -4.321 7.326 -0.448 1.00 0.49 N ATOM 391 CA PHE A 28 -5.215 8.231 -1.230 1.00 0.59 C ATOM 392 C PHE A 28 -6.591 7.590 -1.394 1.00 0.56 C ATOM 393 O PHE A 28 -7.168 7.609 -2.461 1.00 0.61 O ATOM 394 CB PHE A 28 -4.605 8.486 -2.608 1.00 0.64 C ATOM 395 CG PHE A 28 -3.123 8.726 -2.461 1.00 0.61 C ATOM 396 CD1 PHE A 28 -2.662 9.811 -1.708 1.00 0.93 C ATOM 397 CD2 PHE A 28 -2.210 7.861 -3.074 1.00 0.50 C ATOM 398 CE1 PHE A 28 -1.288 10.031 -1.567 1.00 1.04 C ATOM 399 CE2 PHE A 28 -0.835 8.080 -2.934 1.00 0.58 C ATOM 400 CZ PHE A 28 -0.375 9.166 -2.180 1.00 0.83 C ATOM 0 H PHE A 28 -3.893 7.751 0.374 1.00 0.49 H new ATOM 0 HA PHE A 28 -5.321 9.176 -0.696 1.00 0.59 H new ATOM 0 HB2 PHE A 28 -4.784 7.632 -3.261 1.00 0.64 H new ATOM 0 HB3 PHE A 28 -5.080 9.349 -3.075 1.00 0.64 H new ATOM 0 HD1 PHE A 28 -3.367 10.479 -1.235 1.00 0.93 H new ATOM 0 HD2 PHE A 28 -2.567 7.024 -3.656 1.00 0.50 H new ATOM 0 HE1 PHE A 28 -0.932 10.868 -0.985 1.00 1.04 H new ATOM 0 HE2 PHE A 28 -0.130 7.412 -3.407 1.00 0.58 H new ATOM 0 HZ PHE A 28 0.686 9.336 -2.071 1.00 0.83 H new ATOM 410 N GLY A 29 -7.122 7.021 -0.350 1.00 0.54 N ATOM 411 CA GLY A 29 -8.458 6.381 -0.461 1.00 0.56 C ATOM 412 C GLY A 29 -8.276 4.896 -0.759 1.00 0.48 C ATOM 413 O GLY A 29 -7.401 4.250 -0.218 1.00 0.47 O ATOM 0 H GLY A 29 -6.689 6.972 0.572 1.00 0.54 H new ATOM 0 HA2 GLY A 29 -9.016 6.513 0.466 1.00 0.56 H new ATOM 0 HA3 GLY A 29 -9.038 6.855 -1.253 1.00 0.56 H new ATOM 417 N ARG A 30 -9.095 4.346 -1.614 1.00 0.51 N ATOM 418 CA ARG A 30 -8.968 2.900 -1.937 1.00 0.51 C ATOM 419 C ARG A 30 -8.283 2.624 -3.303 1.00 0.51 C ATOM 420 O ARG A 30 -8.139 1.470 -3.652 1.00 0.58 O ATOM 421 CB ARG A 30 -10.363 2.276 -1.955 1.00 0.63 C ATOM 422 CG ARG A 30 -10.757 1.873 -0.533 1.00 0.67 C ATOM 423 CD ARG A 30 -10.658 0.352 -0.390 1.00 0.85 C ATOM 424 NE ARG A 30 -9.364 -0.121 -0.955 1.00 0.98 N ATOM 425 CZ ARG A 30 -9.343 -1.159 -1.752 1.00 1.28 C ATOM 426 NH1 ARG A 30 -9.631 -2.347 -1.281 1.00 1.73 N ATOM 427 NH2 ARG A 30 -9.038 -1.006 -3.018 1.00 1.30 N ATOM 0 H ARG A 30 -9.845 4.836 -2.101 1.00 0.51 H new ATOM 0 HA ARG A 30 -8.333 2.460 -1.168 1.00 0.51 H new ATOM 0 HB2 ARG A 30 -11.086 2.986 -2.357 1.00 0.63 H new ATOM 0 HB3 ARG A 30 -10.375 1.404 -2.609 1.00 0.63 H new ATOM 0 HG2 ARG A 30 -10.103 2.361 0.190 1.00 0.67 H new ATOM 0 HG3 ARG A 30 -11.773 2.204 -0.317 1.00 0.67 H new ATOM 0 HD2 ARG A 30 -10.732 0.070 0.660 1.00 0.85 H new ATOM 0 HD3 ARG A 30 -11.489 -0.127 -0.908 1.00 0.85 H new ATOM 0 HE ARG A 30 -8.497 0.362 -0.722 1.00 0.98 H new ATOM 0 HH11 ARG A 30 -9.871 -2.461 -0.296 1.00 1.73 H new ATOM 0 HH12 ARG A 30 -9.616 -3.158 -1.899 1.00 1.73 H new ATOM 0 HH21 ARG A 30 -8.817 -0.079 -3.381 1.00 1.30 H new ATOM 0 HH22 ARG A 30 -9.021 -1.814 -3.640 1.00 1.30 H new ATOM 441 N PRO A 31 -7.870 3.634 -4.058 1.00 0.52 N ATOM 442 CA PRO A 31 -7.216 3.384 -5.355 1.00 0.57 C ATOM 443 C PRO A 31 -5.780 2.908 -5.135 1.00 0.48 C ATOM 444 O PRO A 31 -5.338 1.942 -5.728 1.00 0.55 O ATOM 445 CB PRO A 31 -7.247 4.744 -6.057 1.00 0.65 C ATOM 446 CG PRO A 31 -7.396 5.801 -4.944 1.00 0.63 C ATOM 447 CD PRO A 31 -7.992 5.071 -3.727 1.00 0.57 C ATOM 0 HA PRO A 31 -7.709 2.609 -5.942 1.00 0.57 H new ATOM 0 HB2 PRO A 31 -6.334 4.907 -6.629 1.00 0.65 H new ATOM 0 HB3 PRO A 31 -8.078 4.800 -6.760 1.00 0.65 H new ATOM 0 HG2 PRO A 31 -6.431 6.243 -4.697 1.00 0.63 H new ATOM 0 HG3 PRO A 31 -8.046 6.614 -5.266 1.00 0.63 H new ATOM 0 HD2 PRO A 31 -7.450 5.315 -2.814 1.00 0.57 H new ATOM 0 HD3 PRO A 31 -9.032 5.354 -3.565 1.00 0.57 H new ATOM 455 N VAL A 32 -5.047 3.568 -4.282 1.00 0.38 N ATOM 456 CA VAL A 32 -3.651 3.140 -4.027 1.00 0.32 C ATOM 457 C VAL A 32 -3.611 2.419 -2.682 1.00 0.28 C ATOM 458 O VAL A 32 -4.453 2.633 -1.835 1.00 0.30 O ATOM 459 CB VAL A 32 -2.744 4.370 -4.006 1.00 0.32 C ATOM 460 CG1 VAL A 32 -1.285 3.935 -4.132 1.00 0.35 C ATOM 461 CG2 VAL A 32 -3.107 5.280 -5.182 1.00 0.41 C ATOM 0 H VAL A 32 -5.357 4.383 -3.753 1.00 0.38 H new ATOM 0 HA VAL A 32 -3.302 2.467 -4.810 1.00 0.32 H new ATOM 0 HB VAL A 32 -2.879 4.907 -3.067 1.00 0.32 H new ATOM 0 HG11 VAL A 32 -0.641 4.814 -4.117 1.00 0.35 H new ATOM 0 HG12 VAL A 32 -1.027 3.281 -3.299 1.00 0.35 H new ATOM 0 HG13 VAL A 32 -1.145 3.399 -5.071 1.00 0.35 H new ATOM 0 HG21 VAL A 32 -2.464 6.160 -5.173 1.00 0.41 H new ATOM 0 HG22 VAL A 32 -2.968 4.738 -6.118 1.00 0.41 H new ATOM 0 HG23 VAL A 32 -4.148 5.591 -5.094 1.00 0.41 H new ATOM 471 N LYS A 33 -2.658 1.555 -2.479 1.00 0.26 N ATOM 472 CA LYS A 33 -2.597 0.819 -1.186 1.00 0.24 C ATOM 473 C LYS A 33 -1.147 0.716 -0.724 1.00 0.23 C ATOM 474 O LYS A 33 -0.228 0.853 -1.504 1.00 0.28 O ATOM 475 CB LYS A 33 -3.165 -0.591 -1.372 1.00 0.28 C ATOM 476 CG LYS A 33 -4.684 -0.520 -1.567 1.00 0.42 C ATOM 477 CD LYS A 33 -5.023 -0.478 -3.062 1.00 0.50 C ATOM 478 CE LYS A 33 -4.372 -1.665 -3.777 1.00 0.45 C ATOM 479 NZ LYS A 33 -3.256 -1.183 -4.641 1.00 0.69 N ATOM 0 H LYS A 33 -1.922 1.327 -3.148 1.00 0.26 H new ATOM 0 HA LYS A 33 -3.182 1.356 -0.440 1.00 0.24 H new ATOM 0 HB2 LYS A 33 -2.701 -1.069 -2.235 1.00 0.28 H new ATOM 0 HB3 LYS A 33 -2.929 -1.205 -0.503 1.00 0.28 H new ATOM 0 HG2 LYS A 33 -5.159 -1.385 -1.103 1.00 0.42 H new ATOM 0 HG3 LYS A 33 -5.081 0.366 -1.071 1.00 0.42 H new ATOM 0 HD2 LYS A 33 -6.104 -0.507 -3.200 1.00 0.50 H new ATOM 0 HD3 LYS A 33 -4.672 0.457 -3.497 1.00 0.50 H new ATOM 0 HE2 LYS A 33 -3.995 -2.380 -3.046 1.00 0.45 H new ATOM 0 HE3 LYS A 33 -5.113 -2.188 -4.382 1.00 0.45 H new ATOM 0 HZ1 LYS A 33 -3.535 -1.253 -5.640 1.00 0.69 H new ATOM 0 HZ2 LYS A 33 -3.042 -0.192 -4.410 1.00 0.69 H new ATOM 0 HZ3 LYS A 33 -2.412 -1.767 -4.476 1.00 0.69 H new ATOM 493 N CYS A 34 -0.938 0.460 0.535 1.00 0.22 N ATOM 494 CA CYS A 34 0.450 0.331 1.051 1.00 0.23 C ATOM 495 C CYS A 34 0.873 -1.130 0.933 1.00 0.22 C ATOM 496 O CYS A 34 0.465 -1.964 1.714 1.00 0.37 O ATOM 497 CB CYS A 34 0.495 0.755 2.521 1.00 0.27 C ATOM 498 SG CYS A 34 -0.113 2.453 2.680 1.00 0.33 S ATOM 0 H CYS A 34 -1.672 0.334 1.232 1.00 0.22 H new ATOM 0 HA CYS A 34 1.122 0.968 0.476 1.00 0.23 H new ATOM 0 HB2 CYS A 34 -0.115 0.081 3.123 1.00 0.27 H new ATOM 0 HB3 CYS A 34 1.515 0.686 2.899 1.00 0.27 H new ATOM 503 N CYS A 35 1.674 -1.454 -0.040 1.00 0.24 N ATOM 504 CA CYS A 35 2.099 -2.868 -0.199 1.00 0.26 C ATOM 505 C CYS A 35 3.523 -3.043 0.322 1.00 0.25 C ATOM 506 O CYS A 35 4.310 -2.118 0.336 1.00 0.39 O ATOM 507 CB CYS A 35 2.049 -3.249 -1.678 1.00 0.32 C ATOM 508 SG CYS A 35 0.339 -3.619 -2.145 1.00 0.43 S ATOM 0 H CYS A 35 2.051 -0.803 -0.729 1.00 0.24 H new ATOM 0 HA CYS A 35 1.427 -3.511 0.369 1.00 0.26 H new ATOM 0 HB2 CYS A 35 2.436 -2.433 -2.289 1.00 0.32 H new ATOM 0 HB3 CYS A 35 2.684 -4.115 -1.864 1.00 0.32 H new ATOM 513 N ARG A 36 3.856 -4.231 0.743 1.00 0.25 N ATOM 514 CA ARG A 36 5.225 -4.496 1.255 1.00 0.26 C ATOM 515 C ARG A 36 5.710 -5.816 0.661 1.00 0.30 C ATOM 516 O ARG A 36 4.979 -6.487 -0.043 1.00 0.42 O ATOM 517 CB ARG A 36 5.198 -4.603 2.780 1.00 0.35 C ATOM 518 CG ARG A 36 6.515 -4.071 3.351 1.00 0.46 C ATOM 519 CD ARG A 36 6.223 -3.073 4.473 1.00 0.62 C ATOM 520 NE ARG A 36 6.382 -3.742 5.795 1.00 0.44 N ATOM 521 CZ ARG A 36 5.853 -3.201 6.864 1.00 0.62 C ATOM 522 NH1 ARG A 36 6.207 -1.991 7.224 1.00 0.78 N ATOM 523 NH2 ARG A 36 4.968 -3.867 7.566 1.00 1.24 N ATOM 0 H ARG A 36 3.230 -5.036 0.753 1.00 0.25 H new ATOM 0 HA ARG A 36 5.893 -3.683 0.972 1.00 0.26 H new ATOM 0 HB2 ARG A 36 4.359 -4.034 3.181 1.00 0.35 H new ATOM 0 HB3 ARG A 36 5.052 -5.641 3.080 1.00 0.35 H new ATOM 0 HG2 ARG A 36 7.117 -4.896 3.732 1.00 0.46 H new ATOM 0 HG3 ARG A 36 7.096 -3.589 2.564 1.00 0.46 H new ATOM 0 HD2 ARG A 36 6.901 -2.222 4.401 1.00 0.62 H new ATOM 0 HD3 ARG A 36 5.210 -2.683 4.371 1.00 0.62 H new ATOM 0 HE ARG A 36 6.901 -4.617 5.867 1.00 0.44 H new ATOM 0 HH11 ARG A 36 6.892 -1.475 6.672 1.00 0.78 H new ATOM 0 HH12 ARG A 36 5.797 -1.566 8.056 1.00 0.78 H new ATOM 0 HH21 ARG A 36 4.692 -4.806 7.279 1.00 1.24 H new ATOM 0 HH22 ARG A 36 4.556 -3.446 8.399 1.00 1.24 H new ATOM 537 N SER A 37 6.927 -6.196 0.928 1.00 0.34 N ATOM 538 CA SER A 37 7.439 -7.471 0.364 1.00 0.45 C ATOM 539 C SER A 37 8.298 -8.195 1.402 1.00 0.49 C ATOM 540 O SER A 37 9.501 -8.287 1.261 1.00 0.62 O ATOM 541 CB SER A 37 8.286 -7.164 -0.871 1.00 0.53 C ATOM 542 OG SER A 37 7.781 -5.996 -1.507 1.00 0.74 O ATOM 0 H SER A 37 7.586 -5.680 1.511 1.00 0.34 H new ATOM 0 HA SER A 37 6.599 -8.110 0.091 1.00 0.45 H new ATOM 0 HB2 SER A 37 9.327 -7.015 -0.585 1.00 0.53 H new ATOM 0 HB3 SER A 37 8.263 -8.007 -1.561 1.00 0.53 H new ATOM 0 HG SER A 37 8.322 -5.795 -2.299 1.00 0.74 H new ATOM 548 N TRP A 38 7.697 -8.724 2.434 1.00 0.52 N ATOM 549 CA TRP A 38 8.497 -9.453 3.455 1.00 0.65 C ATOM 550 C TRP A 38 7.919 -10.857 3.612 1.00 0.78 C ATOM 551 O TRP A 38 8.588 -11.694 4.191 1.00 0.93 O ATOM 552 CB TRP A 38 8.455 -8.714 4.801 1.00 0.66 C ATOM 553 CG TRP A 38 7.179 -9.016 5.527 1.00 0.64 C ATOM 554 CD1 TRP A 38 6.959 -10.118 6.282 1.00 0.87 C ATOM 555 CD2 TRP A 38 5.961 -8.222 5.603 1.00 0.44 C ATOM 556 NE1 TRP A 38 5.680 -10.056 6.804 1.00 0.80 N ATOM 557 CE2 TRP A 38 5.025 -8.906 6.417 1.00 0.53 C ATOM 558 CE3 TRP A 38 5.578 -6.991 5.048 1.00 0.40 C ATOM 559 CZ2 TRP A 38 3.757 -8.385 6.668 1.00 0.44 C ATOM 560 CZ3 TRP A 38 4.301 -6.463 5.300 1.00 0.50 C ATOM 561 CH2 TRP A 38 3.393 -7.159 6.110 1.00 0.44 C ATOM 562 OXT TRP A 38 6.813 -11.073 3.144 1.00 0.81 O ATOM 0 H TRP A 38 6.694 -8.683 2.612 1.00 0.52 H new ATOM 0 HA TRP A 38 9.537 -9.509 3.132 1.00 0.65 H new ATOM 0 HB2 TRP A 38 9.307 -9.011 5.412 1.00 0.66 H new ATOM 0 HB3 TRP A 38 8.541 -7.640 4.636 1.00 0.66 H new ATOM 0 HD1 TRP A 38 7.667 -10.916 6.449 1.00 0.87 H new ATOM 0 HE1 TRP A 38 5.271 -10.774 7.402 1.00 0.80 H new ATOM 0 HE3 TRP A 38 6.270 -6.446 4.423 1.00 0.40 H new ATOM 0 HZ2 TRP A 38 3.060 -8.927 7.291 1.00 0.44 H new ATOM 0 HZ3 TRP A 38 4.017 -5.515 4.867 1.00 0.50 H new ATOM 0 HH2 TRP A 38 2.413 -6.747 6.302 1.00 0.44 H new TER 573 TRP A 38