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+ -102:sc= 0.142 (180deg=0) USER MOD Single : A 4 SER OG : rot -87:sc= 0.807 USER MOD Single : A 8 ASN : amide:sc= -0.731 K(o=-0.73,f=-3.5!) USER MOD Single : A 21 MET CE :methyl -161:sc= 0 (180deg=-0.507) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0.0062) USER MOD Single : A 26 THR OG1 : rot 119:sc= 1.35 USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 1.02 (180deg=0.383) USER MOD Single : A 37 SER OG : rot 87:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.544 12.464 -0.396 1.00 1.52 N ATOM 2 CA ALA A 1 4.140 12.689 -0.843 1.00 1.31 C ATOM 3 C ALA A 1 3.220 12.681 0.377 1.00 0.97 C ATOM 4 O ALA A 1 3.605 12.224 1.432 1.00 1.01 O ATOM 5 CB ALA A 1 3.716 11.573 -1.800 1.00 1.53 C ATOM 0 H1 ALA A 1 6.055 13.370 -0.388 1.00 1.52 H new ATOM 0 H2 ALA A 1 5.543 12.059 0.562 1.00 1.52 H new ATOM 0 H3 ALA A 1 6.015 11.806 -1.050 1.00 1.52 H new ATOM 0 HA ALA A 1 4.072 13.649 -1.355 1.00 1.31 H new ATOM 0 HB1 ALA A 1 2.689 11.742 -2.124 1.00 1.53 H new ATOM 0 HB2 ALA A 1 4.374 11.569 -2.669 1.00 1.53 H new ATOM 0 HB3 ALA A 1 3.782 10.612 -1.290 1.00 1.53 H new ATOM 13 N PRO A 2 2.032 13.191 0.196 1.00 0.92 N ATOM 14 CA PRO A 2 1.027 13.260 1.269 1.00 0.85 C ATOM 15 C PRO A 2 0.308 11.916 1.425 1.00 0.68 C ATOM 16 O PRO A 2 0.199 11.150 0.490 1.00 0.68 O ATOM 17 CB PRO A 2 0.055 14.333 0.775 1.00 1.20 C ATOM 18 CG PRO A 2 0.223 14.406 -0.763 1.00 1.42 C ATOM 19 CD PRO A 2 1.581 13.756 -1.092 1.00 1.28 C ATOM 0 HA PRO A 2 1.459 13.488 2.243 1.00 0.85 H new ATOM 0 HB2 PRO A 2 -0.971 14.079 1.041 1.00 1.20 H new ATOM 0 HB3 PRO A 2 0.274 15.296 1.235 1.00 1.20 H new ATOM 0 HG2 PRO A 2 -0.589 13.881 -1.266 1.00 1.42 H new ATOM 0 HG3 PRO A 2 0.196 15.440 -1.107 1.00 1.42 H new ATOM 0 HD2 PRO A 2 1.479 12.982 -1.853 1.00 1.28 H new ATOM 0 HD3 PRO A 2 2.291 14.489 -1.476 1.00 1.28 H new ATOM 27 N LEU A 3 -0.189 11.644 2.603 1.00 0.70 N ATOM 28 CA LEU A 3 -0.922 10.366 2.854 1.00 0.70 C ATOM 29 C LEU A 3 -0.064 9.162 2.460 1.00 0.67 C ATOM 30 O LEU A 3 -0.554 8.209 1.883 1.00 0.75 O ATOM 31 CB LEU A 3 -2.218 10.339 2.039 1.00 0.72 C ATOM 32 CG LEU A 3 -3.116 11.502 2.463 1.00 0.87 C ATOM 33 CD1 LEU A 3 -4.320 11.588 1.522 1.00 1.01 C ATOM 34 CD2 LEU A 3 -3.604 11.270 3.895 1.00 1.20 C ATOM 0 H LEU A 3 -0.118 12.260 3.413 1.00 0.70 H new ATOM 0 HA LEU A 3 -1.150 10.310 3.918 1.00 0.70 H new ATOM 0 HB2 LEU A 3 -1.992 10.410 0.975 1.00 0.72 H new ATOM 0 HB3 LEU A 3 -2.736 9.392 2.192 1.00 0.72 H new ATOM 0 HG LEU A 3 -2.552 12.433 2.416 1.00 0.87 H new ATOM 0 HD11 LEU A 3 -4.960 12.417 1.825 1.00 1.01 H new ATOM 0 HD12 LEU A 3 -3.973 11.751 0.502 1.00 1.01 H new ATOM 0 HD13 LEU A 3 -4.886 10.657 1.569 1.00 1.01 H new ATOM 0 HD21 LEU A 3 -4.244 12.098 4.200 1.00 1.20 H new ATOM 0 HD22 LEU A 3 -4.168 10.339 3.941 1.00 1.20 H new ATOM 0 HD23 LEU A 3 -2.747 11.208 4.566 1.00 1.20 H new ATOM 46 N SER A 4 1.201 9.177 2.771 1.00 0.65 N ATOM 47 CA SER A 4 2.050 8.012 2.411 1.00 0.65 C ATOM 48 C SER A 4 1.908 6.946 3.495 1.00 0.53 C ATOM 49 O SER A 4 1.362 7.194 4.555 1.00 0.61 O ATOM 50 CB SER A 4 3.509 8.448 2.303 1.00 0.72 C ATOM 51 OG SER A 4 3.597 9.846 2.550 1.00 1.18 O ATOM 0 H SER A 4 1.679 9.938 3.254 1.00 0.65 H new ATOM 0 HA SER A 4 1.732 7.607 1.450 1.00 0.65 H new ATOM 0 HB2 SER A 4 4.119 7.900 3.021 1.00 0.72 H new ATOM 0 HB3 SER A 4 3.898 8.216 1.312 1.00 0.72 H new ATOM 0 HG SER A 4 3.447 10.336 1.715 1.00 1.18 H new ATOM 57 N CYS A 5 2.387 5.761 3.246 1.00 0.48 N ATOM 58 CA CYS A 5 2.266 4.690 4.268 1.00 0.42 C ATOM 59 C CYS A 5 3.566 4.589 5.067 1.00 0.43 C ATOM 60 O CYS A 5 4.110 3.518 5.259 1.00 0.51 O ATOM 61 CB CYS A 5 1.969 3.359 3.578 1.00 0.55 C ATOM 62 SG CYS A 5 0.304 2.820 4.037 1.00 0.66 S ATOM 0 H CYS A 5 2.855 5.489 2.382 1.00 0.48 H new ATOM 0 HA CYS A 5 1.450 4.929 4.951 1.00 0.42 H new ATOM 0 HB2 CYS A 5 2.045 3.470 2.496 1.00 0.55 H new ATOM 0 HB3 CYS A 5 2.703 2.609 3.873 1.00 0.55 H new ATOM 67 N GLY A 6 4.064 5.697 5.545 1.00 0.57 N ATOM 68 CA GLY A 6 5.321 5.667 6.341 1.00 0.78 C ATOM 69 C GLY A 6 5.045 5.008 7.693 1.00 0.85 C ATOM 70 O GLY A 6 5.882 4.319 8.239 1.00 1.01 O ATOM 0 H GLY A 6 3.653 6.622 5.418 1.00 0.57 H new ATOM 0 HA2 GLY A 6 6.092 5.114 5.804 1.00 0.78 H new ATOM 0 HA3 GLY A 6 5.697 6.680 6.487 1.00 0.78 H new ATOM 74 N ARG A 7 3.872 5.210 8.238 1.00 0.85 N ATOM 75 CA ARG A 7 3.543 4.591 9.553 1.00 1.01 C ATOM 76 C ARG A 7 3.537 3.064 9.420 1.00 0.93 C ATOM 77 O ARG A 7 3.725 2.350 10.382 1.00 1.07 O ATOM 78 CB ARG A 7 2.164 5.074 10.020 1.00 1.13 C ATOM 79 CG ARG A 7 1.079 4.547 9.078 1.00 1.04 C ATOM 80 CD ARG A 7 0.236 5.712 8.556 1.00 1.11 C ATOM 81 NE ARG A 7 0.263 5.713 7.066 1.00 1.10 N ATOM 82 CZ ARG A 7 -0.855 5.619 6.389 1.00 1.15 C ATOM 83 NH1 ARG A 7 -1.615 4.557 6.524 1.00 1.47 N ATOM 84 NH2 ARG A 7 -1.210 6.585 5.572 1.00 1.35 N ATOM 0 H ARG A 7 3.130 5.777 7.828 1.00 0.85 H new ATOM 0 HA ARG A 7 4.295 4.884 10.286 1.00 1.01 H new ATOM 0 HB2 ARG A 7 1.974 4.729 11.036 1.00 1.13 H new ATOM 0 HB3 ARG A 7 2.140 6.163 10.043 1.00 1.13 H new ATOM 0 HG2 ARG A 7 1.536 4.014 8.244 1.00 1.04 H new ATOM 0 HG3 ARG A 7 0.444 3.833 9.603 1.00 1.04 H new ATOM 0 HD2 ARG A 7 -0.790 5.621 8.912 1.00 1.11 H new ATOM 0 HD3 ARG A 7 0.624 6.656 8.939 1.00 1.11 H new ATOM 0 HE ARG A 7 1.153 5.787 6.573 1.00 1.10 H new ATOM 0 HH11 ARG A 7 -1.335 3.806 7.155 1.00 1.47 H new ATOM 0 HH12 ARG A 7 -2.486 4.483 5.998 1.00 1.47 H new ATOM 0 HH21 ARG A 7 -0.616 7.407 5.465 1.00 1.35 H new ATOM 0 HH22 ARG A 7 -2.080 6.513 5.045 1.00 1.35 H new ATOM 98 N ASN A 8 3.325 2.557 8.235 1.00 0.77 N ATOM 99 CA ASN A 8 3.315 1.080 8.048 1.00 0.73 C ATOM 100 C ASN A 8 4.629 0.636 7.398 1.00 0.69 C ATOM 101 O ASN A 8 4.934 -0.539 7.337 1.00 0.76 O ATOM 102 CB ASN A 8 2.144 0.685 7.145 1.00 0.69 C ATOM 103 CG ASN A 8 0.863 1.359 7.642 1.00 0.80 C ATOM 104 OD1 ASN A 8 0.427 2.348 7.082 1.00 0.89 O ATOM 105 ND2 ASN A 8 0.240 0.868 8.678 1.00 0.99 N ATOM 0 H ASN A 8 3.159 3.103 7.390 1.00 0.77 H new ATOM 0 HA ASN A 8 3.206 0.595 9.018 1.00 0.73 H new ATOM 0 HB2 ASN A 8 2.348 0.983 6.116 1.00 0.69 H new ATOM 0 HB3 ASN A 8 2.021 -0.398 7.145 1.00 0.69 H new ATOM 0 HD21 ASN A 8 -0.612 1.313 9.019 1.00 0.99 H new ATOM 0 HD22 ASN A 8 0.605 0.039 9.147 1.00 0.99 H new ATOM 112 N GLY A 9 5.412 1.562 6.906 1.00 0.70 N ATOM 113 CA GLY A 9 6.699 1.187 6.262 1.00 0.75 C ATOM 114 C GLY A 9 6.420 0.503 4.925 1.00 0.61 C ATOM 115 O GLY A 9 7.154 -0.363 4.497 1.00 0.82 O ATOM 0 H GLY A 9 5.212 2.562 6.924 1.00 0.70 H new ATOM 0 HA2 GLY A 9 7.313 2.075 6.107 1.00 0.75 H new ATOM 0 HA3 GLY A 9 7.263 0.519 6.913 1.00 0.75 H new ATOM 119 N GLY A 10 5.366 0.883 4.256 1.00 0.47 N ATOM 120 CA GLY A 10 5.048 0.247 2.950 1.00 0.43 C ATOM 121 C GLY A 10 4.969 1.321 1.868 1.00 0.36 C ATOM 122 O GLY A 10 4.864 2.497 2.156 1.00 0.48 O ATOM 0 H GLY A 10 4.713 1.606 4.558 1.00 0.47 H new ATOM 0 HA2 GLY A 10 5.813 -0.486 2.695 1.00 0.43 H new ATOM 0 HA3 GLY A 10 4.101 -0.289 3.015 1.00 0.43 H new ATOM 126 N VAL A 11 5.014 0.927 0.626 1.00 0.33 N ATOM 127 CA VAL A 11 4.939 1.929 -0.471 1.00 0.36 C ATOM 128 C VAL A 11 3.494 2.032 -0.963 1.00 0.33 C ATOM 129 O VAL A 11 2.714 1.107 -0.833 1.00 0.41 O ATOM 130 CB VAL A 11 5.852 1.502 -1.624 1.00 0.46 C ATOM 131 CG1 VAL A 11 7.313 1.607 -1.181 1.00 0.65 C ATOM 132 CG2 VAL A 11 5.545 0.054 -2.019 1.00 0.54 C ATOM 0 H VAL A 11 5.099 -0.044 0.324 1.00 0.33 H new ATOM 0 HA VAL A 11 5.266 2.901 -0.101 1.00 0.36 H new ATOM 0 HB VAL A 11 5.679 2.154 -2.480 1.00 0.46 H new ATOM 0 HG11 VAL A 11 7.964 1.303 -2.001 1.00 0.65 H new ATOM 0 HG12 VAL A 11 7.536 2.637 -0.903 1.00 0.65 H new ATOM 0 HG13 VAL A 11 7.481 0.955 -0.324 1.00 0.65 H new ATOM 0 HG21 VAL A 11 6.197 -0.245 -2.840 1.00 0.54 H new ATOM 0 HG22 VAL A 11 5.714 -0.600 -1.164 1.00 0.54 H new ATOM 0 HG23 VAL A 11 4.505 -0.024 -2.335 1.00 0.54 H new ATOM 142 N CYS A 12 3.132 3.154 -1.523 1.00 0.36 N ATOM 143 CA CYS A 12 1.740 3.324 -2.021 1.00 0.35 C ATOM 144 C CYS A 12 1.671 2.907 -3.489 1.00 0.31 C ATOM 145 O CYS A 12 1.923 3.694 -4.380 1.00 0.36 O ATOM 146 CB CYS A 12 1.329 4.793 -1.893 1.00 0.40 C ATOM 147 SG CYS A 12 1.436 5.300 -0.160 1.00 0.50 S ATOM 0 H CYS A 12 3.742 3.961 -1.657 1.00 0.36 H new ATOM 0 HA CYS A 12 1.065 2.703 -1.432 1.00 0.35 H new ATOM 0 HB2 CYS A 12 1.978 5.418 -2.507 1.00 0.40 H new ATOM 0 HB3 CYS A 12 0.312 4.931 -2.261 1.00 0.40 H new ATOM 152 N ILE A 13 1.327 1.679 -3.749 1.00 0.34 N ATOM 153 CA ILE A 13 1.237 1.212 -5.156 1.00 0.34 C ATOM 154 C ILE A 13 -0.236 1.168 -5.572 1.00 0.32 C ATOM 155 O ILE A 13 -1.038 0.510 -4.940 1.00 0.36 O ATOM 156 CB ILE A 13 1.850 -0.184 -5.260 1.00 0.37 C ATOM 157 CG1 ILE A 13 3.116 -0.239 -4.401 1.00 0.48 C ATOM 158 CG2 ILE A 13 2.209 -0.483 -6.717 1.00 0.47 C ATOM 159 CD1 ILE A 13 3.869 -1.537 -4.679 1.00 0.45 C ATOM 0 H ILE A 13 1.104 0.976 -3.044 1.00 0.34 H new ATOM 0 HA ILE A 13 1.779 1.892 -5.814 1.00 0.34 H new ATOM 0 HB ILE A 13 1.132 -0.925 -4.909 1.00 0.37 H new ATOM 0 HG12 ILE A 13 3.754 0.617 -4.621 1.00 0.48 H new ATOM 0 HG13 ILE A 13 2.854 -0.178 -3.345 1.00 0.48 H new ATOM 0 HG21 ILE A 13 2.646 -1.479 -6.787 1.00 0.47 H new ATOM 0 HG22 ILE A 13 1.309 -0.437 -7.330 1.00 0.47 H new ATOM 0 HG23 ILE A 13 2.928 0.254 -7.073 1.00 0.47 H new ATOM 0 HD11 ILE A 13 4.770 -1.574 -4.066 1.00 0.45 H new ATOM 0 HD12 ILE A 13 3.231 -2.387 -4.437 1.00 0.45 H new ATOM 0 HD13 ILE A 13 4.145 -1.579 -5.733 1.00 0.45 H new ATOM 171 N PRO A 14 -0.549 1.887 -6.618 1.00 0.37 N ATOM 172 CA PRO A 14 -1.922 1.967 -7.145 1.00 0.41 C ATOM 173 C PRO A 14 -2.263 0.721 -7.963 1.00 0.34 C ATOM 174 O PRO A 14 -1.398 -0.056 -8.314 1.00 0.38 O ATOM 175 CB PRO A 14 -1.893 3.211 -8.036 1.00 0.55 C ATOM 176 CG PRO A 14 -0.410 3.440 -8.418 1.00 0.59 C ATOM 177 CD PRO A 14 0.436 2.687 -7.372 1.00 0.47 C ATOM 0 HA PRO A 14 -2.675 2.025 -6.359 1.00 0.41 H new ATOM 0 HB2 PRO A 14 -2.505 3.066 -8.926 1.00 0.55 H new ATOM 0 HB3 PRO A 14 -2.296 4.076 -7.509 1.00 0.55 H new ATOM 0 HG2 PRO A 14 -0.207 3.067 -9.422 1.00 0.59 H new ATOM 0 HG3 PRO A 14 -0.170 4.503 -8.418 1.00 0.59 H new ATOM 0 HD2 PRO A 14 1.184 2.053 -7.847 1.00 0.47 H new ATOM 0 HD3 PRO A 14 0.971 3.378 -6.720 1.00 0.47 H new ATOM 185 N ILE A 15 -3.521 0.538 -8.267 1.00 0.38 N ATOM 186 CA ILE A 15 -3.951 -0.647 -9.064 1.00 0.44 C ATOM 187 C ILE A 15 -3.604 -1.931 -8.298 1.00 0.38 C ATOM 188 O ILE A 15 -4.357 -2.371 -7.451 1.00 0.46 O ATOM 189 CB ILE A 15 -3.264 -0.624 -10.437 1.00 0.53 C ATOM 190 CG1 ILE A 15 -3.492 0.739 -11.095 1.00 0.63 C ATOM 191 CG2 ILE A 15 -3.858 -1.717 -11.328 1.00 0.70 C ATOM 192 CD1 ILE A 15 -2.881 0.736 -12.498 1.00 0.85 C ATOM 0 H ILE A 15 -4.276 1.166 -7.994 1.00 0.38 H new ATOM 0 HA ILE A 15 -5.029 -0.617 -9.220 1.00 0.44 H new ATOM 0 HB ILE A 15 -2.196 -0.799 -10.309 1.00 0.53 H new ATOM 0 HG12 ILE A 15 -4.559 0.954 -11.152 1.00 0.63 H new ATOM 0 HG13 ILE A 15 -3.040 1.526 -10.492 1.00 0.63 H new ATOM 0 HG21 ILE A 15 -3.369 -1.698 -12.302 1.00 0.70 H new ATOM 0 HG22 ILE A 15 -3.703 -2.690 -10.862 1.00 0.70 H new ATOM 0 HG23 ILE A 15 -4.926 -1.542 -11.455 1.00 0.70 H new ATOM 0 HD11 ILE A 15 -3.043 1.706 -12.967 1.00 0.85 H new ATOM 0 HD12 ILE A 15 -1.811 0.541 -12.428 1.00 0.85 H new ATOM 0 HD13 ILE A 15 -3.353 -0.041 -13.099 1.00 0.85 H new ATOM 204 N ARG A 16 -2.478 -2.535 -8.571 1.00 0.36 N ATOM 205 CA ARG A 16 -2.110 -3.778 -7.842 1.00 0.33 C ATOM 206 C ARG A 16 -0.603 -3.786 -7.607 1.00 0.33 C ATOM 207 O ARG A 16 0.131 -3.022 -8.203 1.00 0.58 O ATOM 208 CB ARG A 16 -2.507 -5.002 -8.671 1.00 0.44 C ATOM 209 CG ARG A 16 -2.048 -4.814 -10.118 1.00 0.56 C ATOM 210 CD ARG A 16 -1.235 -6.033 -10.562 1.00 0.78 C ATOM 211 NE ARG A 16 0.061 -6.065 -9.828 1.00 0.97 N ATOM 212 CZ ARG A 16 1.148 -5.630 -10.410 1.00 1.26 C ATOM 213 NH1 ARG A 16 1.866 -6.444 -11.142 1.00 1.72 N ATOM 214 NH2 ARG A 16 1.507 -4.378 -10.268 1.00 1.30 N ATOM 0 H ARG A 16 -1.801 -2.221 -9.266 1.00 0.36 H new ATOM 0 HA ARG A 16 -2.634 -3.812 -6.887 1.00 0.33 H new ATOM 0 HB2 ARG A 16 -2.056 -5.901 -8.250 1.00 0.44 H new ATOM 0 HB3 ARG A 16 -3.587 -5.142 -8.637 1.00 0.44 H new ATOM 0 HG2 ARG A 16 -2.912 -4.683 -10.770 1.00 0.56 H new ATOM 0 HG3 ARG A 16 -1.444 -3.911 -10.204 1.00 0.56 H new ATOM 0 HD2 ARG A 16 -1.796 -6.947 -10.369 1.00 0.78 H new ATOM 0 HD3 ARG A 16 -1.055 -5.991 -11.636 1.00 0.78 H new ATOM 0 HE ARG A 16 0.100 -6.425 -8.874 1.00 0.97 H new ATOM 0 HH11 ARG A 16 1.577 -7.415 -11.257 1.00 1.72 H new ATOM 0 HH12 ARG A 16 2.714 -6.107 -11.597 1.00 1.72 H new ATOM 0 HH21 ARG A 16 0.939 -3.745 -9.705 1.00 1.30 H new ATOM 0 HH22 ARG A 16 2.355 -4.036 -10.721 1.00 1.30 H new ATOM 228 N CYS A 17 -0.132 -4.640 -6.746 1.00 0.26 N ATOM 229 CA CYS A 17 1.329 -4.688 -6.474 1.00 0.31 C ATOM 230 C CYS A 17 1.869 -6.070 -6.832 1.00 0.35 C ATOM 231 O CYS A 17 1.116 -7.012 -6.970 1.00 0.37 O ATOM 232 CB CYS A 17 1.571 -4.424 -4.988 1.00 0.35 C ATOM 233 SG CYS A 17 0.245 -3.379 -4.336 1.00 0.46 S ATOM 0 H CYS A 17 -0.695 -5.307 -6.219 1.00 0.26 H new ATOM 0 HA CYS A 17 1.837 -3.932 -7.073 1.00 0.31 H new ATOM 0 HB2 CYS A 17 1.607 -5.366 -4.442 1.00 0.35 H new ATOM 0 HB3 CYS A 17 2.535 -3.936 -4.847 1.00 0.35 H new ATOM 238 N PRO A 18 3.166 -6.147 -6.960 1.00 0.45 N ATOM 239 CA PRO A 18 3.858 -7.402 -7.288 1.00 0.53 C ATOM 240 C PRO A 18 3.980 -8.263 -6.033 1.00 0.44 C ATOM 241 O PRO A 18 3.697 -7.817 -4.939 1.00 0.43 O ATOM 242 CB PRO A 18 5.238 -6.943 -7.763 1.00 0.71 C ATOM 243 CG PRO A 18 5.458 -5.534 -7.162 1.00 0.73 C ATOM 244 CD PRO A 18 4.065 -4.986 -6.796 1.00 0.57 C ATOM 0 HA PRO A 18 3.338 -8.002 -8.035 1.00 0.53 H new ATOM 0 HB2 PRO A 18 6.013 -7.633 -7.430 1.00 0.71 H new ATOM 0 HB3 PRO A 18 5.284 -6.913 -8.852 1.00 0.71 H new ATOM 0 HG2 PRO A 18 6.098 -5.585 -6.281 1.00 0.73 H new ATOM 0 HG3 PRO A 18 5.955 -4.881 -7.879 1.00 0.73 H new ATOM 0 HD2 PRO A 18 4.042 -4.605 -5.775 1.00 0.57 H new ATOM 0 HD3 PRO A 18 3.776 -4.163 -7.450 1.00 0.57 H new ATOM 252 N VAL A 19 4.400 -9.487 -6.180 1.00 0.49 N ATOM 253 CA VAL A 19 4.539 -10.370 -4.993 1.00 0.46 C ATOM 254 C VAL A 19 5.638 -9.820 -4.081 1.00 0.49 C ATOM 255 O VAL A 19 6.555 -9.166 -4.541 1.00 0.57 O ATOM 256 CB VAL A 19 4.904 -11.785 -5.450 1.00 0.54 C ATOM 257 CG1 VAL A 19 3.745 -12.374 -6.259 1.00 0.64 C ATOM 258 CG2 VAL A 19 6.158 -11.736 -6.328 1.00 0.65 C ATOM 0 H VAL A 19 4.653 -9.913 -7.071 1.00 0.49 H new ATOM 0 HA VAL A 19 3.597 -10.402 -4.446 1.00 0.46 H new ATOM 0 HB VAL A 19 5.096 -12.407 -4.576 1.00 0.54 H new ATOM 0 HG11 VAL A 19 4.004 -13.381 -6.585 1.00 0.64 H new ATOM 0 HG12 VAL A 19 2.850 -12.412 -5.638 1.00 0.64 H new ATOM 0 HG13 VAL A 19 3.555 -11.748 -7.131 1.00 0.64 H new ATOM 0 HG21 VAL A 19 6.415 -12.745 -6.652 1.00 0.65 H new ATOM 0 HG22 VAL A 19 5.967 -11.112 -7.201 1.00 0.65 H new ATOM 0 HG23 VAL A 19 6.986 -11.316 -5.757 1.00 0.65 H new ATOM 268 N PRO A 20 5.511 -10.103 -2.811 1.00 0.49 N ATOM 269 CA PRO A 20 4.394 -10.899 -2.269 1.00 0.47 C ATOM 270 C PRO A 20 3.119 -10.054 -2.123 1.00 0.44 C ATOM 271 O PRO A 20 2.071 -10.570 -1.792 1.00 0.46 O ATOM 272 CB PRO A 20 4.910 -11.347 -0.899 1.00 0.57 C ATOM 273 CG PRO A 20 6.024 -10.349 -0.499 1.00 0.63 C ATOM 274 CD PRO A 20 6.485 -9.656 -1.796 1.00 0.59 C ATOM 0 HA PRO A 20 4.118 -11.730 -2.918 1.00 0.47 H new ATOM 0 HB2 PRO A 20 4.106 -11.346 -0.163 1.00 0.57 H new ATOM 0 HB3 PRO A 20 5.299 -12.364 -0.945 1.00 0.57 H new ATOM 0 HG2 PRO A 20 5.650 -9.618 0.218 1.00 0.63 H new ATOM 0 HG3 PRO A 20 6.855 -10.868 -0.021 1.00 0.63 H new ATOM 0 HD2 PRO A 20 6.481 -8.571 -1.691 1.00 0.59 H new ATOM 0 HD3 PRO A 20 7.501 -9.947 -2.064 1.00 0.59 H new ATOM 282 N MET A 21 3.196 -8.770 -2.371 1.00 0.42 N ATOM 283 CA MET A 21 1.987 -7.906 -2.253 1.00 0.42 C ATOM 284 C MET A 21 1.477 -7.930 -0.813 1.00 0.38 C ATOM 285 O MET A 21 0.392 -8.401 -0.531 1.00 0.39 O ATOM 286 CB MET A 21 0.897 -8.420 -3.200 1.00 0.47 C ATOM 287 CG MET A 21 -0.192 -7.356 -3.372 1.00 0.53 C ATOM 288 SD MET A 21 -1.821 -8.139 -3.286 1.00 1.13 S ATOM 289 CE MET A 21 -1.623 -9.236 -4.716 1.00 1.27 C ATOM 0 H MET A 21 4.048 -8.284 -2.651 1.00 0.42 H new ATOM 0 HA MET A 21 2.244 -6.882 -2.523 1.00 0.42 H new ATOM 0 HB2 MET A 21 1.332 -8.667 -4.168 1.00 0.47 H new ATOM 0 HB3 MET A 21 0.462 -9.337 -2.803 1.00 0.47 H new ATOM 0 HG2 MET A 21 -0.100 -6.597 -2.595 1.00 0.53 H new ATOM 0 HG3 MET A 21 -0.071 -6.848 -4.329 1.00 0.53 H new ATOM 0 HE1 MET A 21 -2.603 -9.567 -5.059 1.00 1.27 H new ATOM 0 HE2 MET A 21 -1.120 -8.699 -5.520 1.00 1.27 H new ATOM 0 HE3 MET A 21 -1.027 -10.102 -4.430 1.00 1.27 H new ATOM 299 N ARG A 22 2.245 -7.408 0.103 1.00 0.39 N ATOM 300 CA ARG A 22 1.803 -7.393 1.522 1.00 0.39 C ATOM 301 C ARG A 22 1.031 -6.102 1.775 1.00 0.36 C ATOM 302 O ARG A 22 1.596 -5.089 2.133 1.00 0.41 O ATOM 303 CB ARG A 22 3.026 -7.444 2.440 1.00 0.47 C ATOM 304 CG ARG A 22 2.671 -8.200 3.720 1.00 0.58 C ATOM 305 CD ARG A 22 3.238 -9.619 3.648 1.00 0.80 C ATOM 306 NE ARG A 22 4.726 -9.561 3.613 1.00 0.75 N ATOM 307 CZ ARG A 22 5.426 -10.657 3.762 1.00 0.84 C ATOM 308 NH1 ARG A 22 5.582 -11.473 2.746 1.00 1.46 N ATOM 309 NH2 ARG A 22 5.963 -10.937 4.927 1.00 0.87 N ATOM 0 H ARG A 22 3.160 -6.991 -0.072 1.00 0.39 H new ATOM 0 HA ARG A 22 1.168 -8.256 1.725 1.00 0.39 H new ATOM 0 HB2 ARG A 22 3.855 -7.937 1.932 1.00 0.47 H new ATOM 0 HB3 ARG A 22 3.355 -6.433 2.681 1.00 0.47 H new ATOM 0 HG2 ARG A 22 3.076 -7.679 4.587 1.00 0.58 H new ATOM 0 HG3 ARG A 22 1.589 -8.235 3.846 1.00 0.58 H new ATOM 0 HD2 ARG A 22 2.907 -10.198 4.510 1.00 0.80 H new ATOM 0 HD3 ARG A 22 2.863 -10.127 2.760 1.00 0.80 H new ATOM 0 HE ARG A 22 5.199 -8.668 3.473 1.00 0.75 H new ATOM 0 HH11 ARG A 22 5.159 -11.252 1.845 1.00 1.46 H new ATOM 0 HH12 ARG A 22 6.127 -12.328 2.858 1.00 1.46 H new ATOM 0 HH21 ARG A 22 5.834 -10.301 5.714 1.00 0.87 H new ATOM 0 HH22 ARG A 22 6.509 -11.791 5.045 1.00 0.87 H new ATOM 323 N GLN A 23 -0.258 -6.132 1.575 1.00 0.36 N ATOM 324 CA GLN A 23 -1.076 -4.909 1.787 1.00 0.37 C ATOM 325 C GLN A 23 -1.164 -4.597 3.279 1.00 0.40 C ATOM 326 O GLN A 23 -1.691 -5.368 4.055 1.00 0.53 O ATOM 327 CB GLN A 23 -2.484 -5.127 1.228 1.00 0.43 C ATOM 328 CG GLN A 23 -2.807 -4.021 0.222 1.00 0.60 C ATOM 329 CD GLN A 23 -4.319 -3.799 0.177 1.00 0.68 C ATOM 330 OE1 GLN A 23 -4.791 -2.710 0.441 1.00 0.96 O ATOM 331 NE2 GLN A 23 -5.100 -4.793 -0.148 1.00 1.08 N ATOM 0 H GLN A 23 -0.780 -6.955 1.273 1.00 0.36 H new ATOM 0 HA GLN A 23 -0.606 -4.072 1.271 1.00 0.37 H new ATOM 0 HB2 GLN A 23 -2.549 -6.103 0.746 1.00 0.43 H new ATOM 0 HB3 GLN A 23 -3.214 -5.122 2.038 1.00 0.43 H new ATOM 0 HG2 GLN A 23 -2.301 -3.098 0.505 1.00 0.60 H new ATOM 0 HG3 GLN A 23 -2.439 -4.295 -0.767 1.00 0.60 H new ATOM 0 HE21 GLN A 23 -4.700 -5.705 -0.369 1.00 1.08 H new ATOM 0 HE22 GLN A 23 -6.110 -4.658 -0.181 1.00 1.08 H new ATOM 340 N ILE A 24 -0.655 -3.466 3.679 1.00 0.38 N ATOM 341 CA ILE A 24 -0.707 -3.084 5.116 1.00 0.44 C ATOM 342 C ILE A 24 -1.459 -1.757 5.249 1.00 0.44 C ATOM 343 O ILE A 24 -1.183 -0.960 6.124 1.00 0.58 O ATOM 344 CB ILE A 24 0.719 -2.918 5.651 1.00 0.49 C ATOM 345 CG1 ILE A 24 1.441 -1.831 4.846 1.00 0.45 C ATOM 346 CG2 ILE A 24 1.479 -4.242 5.518 1.00 0.56 C ATOM 347 CD1 ILE A 24 2.607 -2.448 4.073 1.00 0.59 C ATOM 0 H ILE A 24 -0.203 -2.786 3.068 1.00 0.38 H new ATOM 0 HA ILE A 24 -1.219 -3.859 5.687 1.00 0.44 H new ATOM 0 HB ILE A 24 0.680 -2.630 6.702 1.00 0.49 H new ATOM 0 HG12 ILE A 24 0.746 -1.355 4.155 1.00 0.45 H new ATOM 0 HG13 ILE A 24 1.808 -1.053 5.515 1.00 0.45 H new ATOM 0 HG21 ILE A 24 2.493 -4.120 5.900 1.00 0.56 H new ATOM 0 HG22 ILE A 24 0.966 -5.015 6.091 1.00 0.56 H new ATOM 0 HG23 ILE A 24 1.519 -4.535 4.469 1.00 0.56 H new ATOM 0 HD11 ILE A 24 3.117 -1.672 3.503 1.00 0.59 H new ATOM 0 HD12 ILE A 24 3.308 -2.903 4.773 1.00 0.59 H new ATOM 0 HD13 ILE A 24 2.229 -3.210 3.391 1.00 0.59 H new ATOM 359 N GLY A 25 -2.401 -1.509 4.381 1.00 0.42 N ATOM 360 CA GLY A 25 -3.161 -0.231 4.450 1.00 0.43 C ATOM 361 C GLY A 25 -3.330 0.321 3.037 1.00 0.37 C ATOM 362 O GLY A 25 -3.080 -0.365 2.064 1.00 0.38 O ATOM 0 H GLY A 25 -2.677 -2.137 3.626 1.00 0.42 H new ATOM 0 HA2 GLY A 25 -4.136 -0.396 4.909 1.00 0.43 H new ATOM 0 HA3 GLY A 25 -2.632 0.489 5.075 1.00 0.43 H new ATOM 366 N THR A 26 -3.751 1.548 2.909 1.00 0.38 N ATOM 367 CA THR A 26 -3.934 2.132 1.553 1.00 0.35 C ATOM 368 C THR A 26 -3.479 3.594 1.560 1.00 0.36 C ATOM 369 O THR A 26 -3.236 4.174 2.601 1.00 0.52 O ATOM 370 CB THR A 26 -5.414 2.052 1.169 1.00 0.41 C ATOM 371 OG1 THR A 26 -6.204 2.603 2.215 1.00 0.49 O ATOM 372 CG2 THR A 26 -5.809 0.590 0.949 1.00 0.46 C ATOM 0 H THR A 26 -3.976 2.171 3.685 1.00 0.38 H new ATOM 0 HA THR A 26 -3.339 1.576 0.828 1.00 0.35 H new ATOM 0 HB THR A 26 -5.581 2.614 0.250 1.00 0.41 H new ATOM 0 HG1 THR A 26 -6.702 3.376 1.876 1.00 0.49 H new ATOM 0 HG21 THR A 26 -6.863 0.535 0.676 1.00 0.46 H new ATOM 0 HG22 THR A 26 -5.204 0.166 0.148 1.00 0.46 H new ATOM 0 HG23 THR A 26 -5.642 0.026 1.867 1.00 0.46 H new ATOM 380 N CYS A 27 -3.364 4.194 0.407 1.00 0.36 N ATOM 381 CA CYS A 27 -2.927 5.615 0.344 1.00 0.40 C ATOM 382 C CYS A 27 -3.947 6.422 -0.461 1.00 0.42 C ATOM 383 O CYS A 27 -4.561 5.915 -1.387 1.00 0.41 O ATOM 384 CB CYS A 27 -1.560 5.704 -0.333 1.00 0.43 C ATOM 385 SG CYS A 27 -0.345 4.764 0.626 1.00 0.52 S ATOM 0 H CYS A 27 -3.555 3.759 -0.496 1.00 0.36 H new ATOM 0 HA CYS A 27 -2.855 6.017 1.354 1.00 0.40 H new ATOM 0 HB2 CYS A 27 -1.619 5.312 -1.348 1.00 0.43 H new ATOM 0 HB3 CYS A 27 -1.249 6.746 -0.412 1.00 0.43 H new ATOM 390 N PHE A 28 -4.126 7.670 -0.114 1.00 0.51 N ATOM 391 CA PHE A 28 -5.100 8.532 -0.845 1.00 0.58 C ATOM 392 C PHE A 28 -6.492 7.912 -0.769 1.00 0.58 C ATOM 393 O PHE A 28 -7.270 8.005 -1.696 1.00 0.62 O ATOM 394 CB PHE A 28 -4.683 8.655 -2.311 1.00 0.60 C ATOM 395 CG PHE A 28 -3.236 9.078 -2.386 1.00 0.64 C ATOM 396 CD1 PHE A 28 -2.879 10.400 -2.099 1.00 0.91 C ATOM 397 CD2 PHE A 28 -2.253 8.147 -2.742 1.00 0.65 C ATOM 398 CE1 PHE A 28 -1.538 10.791 -2.168 1.00 1.06 C ATOM 399 CE2 PHE A 28 -0.912 8.539 -2.812 1.00 0.79 C ATOM 400 CZ PHE A 28 -0.555 9.862 -2.524 1.00 0.95 C ATOM 0 H PHE A 28 -3.635 8.132 0.651 1.00 0.51 H new ATOM 0 HA PHE A 28 -5.114 9.521 -0.387 1.00 0.58 H new ATOM 0 HB2 PHE A 28 -4.822 7.702 -2.821 1.00 0.60 H new ATOM 0 HB3 PHE A 28 -5.313 9.384 -2.820 1.00 0.60 H new ATOM 0 HD1 PHE A 28 -3.638 11.118 -1.825 1.00 0.91 H new ATOM 0 HD2 PHE A 28 -2.530 7.127 -2.962 1.00 0.65 H new ATOM 0 HE1 PHE A 28 -1.261 11.811 -1.946 1.00 1.06 H new ATOM 0 HE2 PHE A 28 -0.153 7.822 -3.088 1.00 0.79 H new ATOM 0 HZ PHE A 28 0.480 10.165 -2.577 1.00 0.95 H new ATOM 410 N GLY A 29 -6.814 7.276 0.319 1.00 0.60 N ATOM 411 CA GLY A 29 -8.155 6.648 0.435 1.00 0.64 C ATOM 412 C GLY A 29 -8.034 5.172 0.072 1.00 0.58 C ATOM 413 O GLY A 29 -7.132 4.489 0.514 1.00 0.57 O ATOM 0 H GLY A 29 -6.208 7.164 1.132 1.00 0.60 H new ATOM 0 HA2 GLY A 29 -8.538 6.758 1.450 1.00 0.64 H new ATOM 0 HA3 GLY A 29 -8.864 7.144 -0.228 1.00 0.64 H new ATOM 417 N ARG A 30 -8.934 4.671 -0.730 1.00 0.57 N ATOM 418 CA ARG A 30 -8.864 3.237 -1.115 1.00 0.57 C ATOM 419 C ARG A 30 -8.356 3.013 -2.565 1.00 0.50 C ATOM 420 O ARG A 30 -8.346 1.880 -3.004 1.00 0.53 O ATOM 421 CB ARG A 30 -10.261 2.632 -0.984 1.00 0.69 C ATOM 422 CG ARG A 30 -10.880 3.068 0.346 1.00 0.83 C ATOM 423 CD ARG A 30 -11.382 1.838 1.105 1.00 1.10 C ATOM 424 NE ARG A 30 -10.245 0.911 1.362 1.00 1.12 N ATOM 425 CZ ARG A 30 -9.745 0.807 2.568 1.00 1.06 C ATOM 426 NH1 ARG A 30 -10.397 0.140 3.487 1.00 1.67 N ATOM 427 NH2 ARG A 30 -8.595 1.369 2.849 1.00 1.20 N ATOM 0 H ARG A 30 -9.712 5.193 -1.133 1.00 0.57 H new ATOM 0 HA ARG A 30 -8.147 2.757 -0.449 1.00 0.57 H new ATOM 0 HB2 ARG A 30 -10.889 2.956 -1.814 1.00 0.69 H new ATOM 0 HB3 ARG A 30 -10.205 1.545 -1.033 1.00 0.69 H new ATOM 0 HG2 ARG A 30 -10.142 3.601 0.945 1.00 0.83 H new ATOM 0 HG3 ARG A 30 -11.704 3.759 0.166 1.00 0.83 H new ATOM 0 HD2 ARG A 30 -11.838 2.141 2.048 1.00 1.10 H new ATOM 0 HD3 ARG A 30 -12.154 1.331 0.526 1.00 1.10 H new ATOM 0 HE ARG A 30 -9.856 0.357 0.599 1.00 1.12 H new ATOM 0 HH11 ARG A 30 -11.291 -0.296 3.263 1.00 1.67 H new ATOM 0 HH12 ARG A 30 -10.011 0.057 4.427 1.00 1.67 H new ATOM 0 HH21 ARG A 30 -8.091 1.886 2.129 1.00 1.20 H new ATOM 0 HH22 ARG A 30 -8.204 1.289 3.788 1.00 1.20 H new ATOM 441 N PRO A 31 -7.944 4.044 -3.294 1.00 0.48 N ATOM 442 CA PRO A 31 -7.455 3.845 -4.669 1.00 0.46 C ATOM 443 C PRO A 31 -6.044 3.254 -4.646 1.00 0.36 C ATOM 444 O PRO A 31 -5.768 2.266 -5.297 1.00 0.41 O ATOM 445 CB PRO A 31 -7.455 5.250 -5.275 1.00 0.51 C ATOM 446 CG PRO A 31 -7.399 6.232 -4.088 1.00 0.52 C ATOM 447 CD PRO A 31 -7.909 5.459 -2.859 1.00 0.52 C ATOM 0 HA PRO A 31 -8.069 3.151 -5.244 1.00 0.46 H new ATOM 0 HB2 PRO A 31 -6.599 5.389 -5.935 1.00 0.51 H new ATOM 0 HB3 PRO A 31 -8.350 5.415 -5.875 1.00 0.51 H new ATOM 0 HG2 PRO A 31 -6.382 6.589 -3.927 1.00 0.52 H new ATOM 0 HG3 PRO A 31 -8.018 7.108 -4.280 1.00 0.52 H new ATOM 0 HD2 PRO A 31 -7.247 5.594 -2.003 1.00 0.52 H new ATOM 0 HD3 PRO A 31 -8.897 5.805 -2.556 1.00 0.52 H new ATOM 455 N VAL A 32 -5.149 3.837 -3.897 1.00 0.29 N ATOM 456 CA VAL A 32 -3.773 3.286 -3.841 1.00 0.26 C ATOM 457 C VAL A 32 -3.676 2.327 -2.657 1.00 0.25 C ATOM 458 O VAL A 32 -4.330 2.510 -1.652 1.00 0.35 O ATOM 459 CB VAL A 32 -2.777 4.431 -3.671 1.00 0.30 C ATOM 460 CG1 VAL A 32 -1.356 3.905 -3.863 1.00 0.36 C ATOM 461 CG2 VAL A 32 -3.070 5.510 -4.716 1.00 0.42 C ATOM 0 H VAL A 32 -5.313 4.666 -3.326 1.00 0.29 H new ATOM 0 HA VAL A 32 -3.543 2.751 -4.762 1.00 0.26 H new ATOM 0 HB VAL A 32 -2.871 4.854 -2.671 1.00 0.30 H new ATOM 0 HG11 VAL A 32 -0.646 4.723 -3.742 1.00 0.36 H new ATOM 0 HG12 VAL A 32 -1.151 3.133 -3.122 1.00 0.36 H new ATOM 0 HG13 VAL A 32 -1.256 3.483 -4.863 1.00 0.36 H new ATOM 0 HG21 VAL A 32 -2.362 6.331 -4.600 1.00 0.42 H new ATOM 0 HG22 VAL A 32 -2.972 5.085 -5.715 1.00 0.42 H new ATOM 0 HG23 VAL A 32 -4.085 5.884 -4.578 1.00 0.42 H new ATOM 471 N LYS A 33 -2.876 1.304 -2.765 1.00 0.26 N ATOM 472 CA LYS A 33 -2.760 0.338 -1.640 1.00 0.28 C ATOM 473 C LYS A 33 -1.346 0.377 -1.068 1.00 0.28 C ATOM 474 O LYS A 33 -0.405 0.761 -1.733 1.00 0.35 O ATOM 475 CB LYS A 33 -3.066 -1.070 -2.148 1.00 0.34 C ATOM 476 CG LYS A 33 -4.494 -1.113 -2.698 1.00 0.31 C ATOM 477 CD LYS A 33 -4.454 -1.228 -4.223 1.00 0.46 C ATOM 478 CE LYS A 33 -5.882 -1.316 -4.768 1.00 0.52 C ATOM 479 NZ LYS A 33 -6.677 -0.151 -4.285 1.00 0.62 N ATOM 0 H LYS A 33 -2.300 1.096 -3.581 1.00 0.26 H new ATOM 0 HA LYS A 33 -3.470 0.608 -0.858 1.00 0.28 H new ATOM 0 HB2 LYS A 33 -2.356 -1.350 -2.926 1.00 0.34 H new ATOM 0 HB3 LYS A 33 -2.954 -1.793 -1.340 1.00 0.34 H new ATOM 0 HG2 LYS A 33 -5.032 -1.960 -2.273 1.00 0.31 H new ATOM 0 HG3 LYS A 33 -5.034 -0.213 -2.405 1.00 0.31 H new ATOM 0 HD2 LYS A 33 -3.943 -0.365 -4.650 1.00 0.46 H new ATOM 0 HD3 LYS A 33 -3.887 -2.111 -4.517 1.00 0.46 H new ATOM 0 HE2 LYS A 33 -5.865 -1.330 -5.858 1.00 0.52 H new ATOM 0 HE3 LYS A 33 -6.349 -2.246 -4.444 1.00 0.52 H new ATOM 0 HZ1 LYS A 33 -7.587 -0.120 -4.787 1.00 0.62 H new ATOM 0 HZ2 LYS A 33 -6.848 -0.247 -3.264 1.00 0.62 H new ATOM 0 HZ3 LYS A 33 -6.151 0.728 -4.467 1.00 0.62 H new ATOM 493 N CYS A 34 -1.189 -0.023 0.161 1.00 0.30 N ATOM 494 CA CYS A 34 0.161 -0.019 0.781 1.00 0.32 C ATOM 495 C CYS A 34 0.738 -1.429 0.717 1.00 0.29 C ATOM 496 O CYS A 34 0.509 -2.239 1.589 1.00 0.38 O ATOM 497 CB CYS A 34 0.047 0.412 2.241 1.00 0.39 C ATOM 498 SG CYS A 34 -0.493 2.135 2.314 1.00 0.45 S ATOM 0 H CYS A 34 -1.942 -0.354 0.765 1.00 0.30 H new ATOM 0 HA CYS A 34 0.811 0.674 0.247 1.00 0.32 H new ATOM 0 HB2 CYS A 34 -0.663 -0.226 2.766 1.00 0.39 H new ATOM 0 HB3 CYS A 34 1.008 0.299 2.742 1.00 0.39 H new ATOM 503 N CYS A 35 1.478 -1.735 -0.308 1.00 0.29 N ATOM 504 CA CYS A 35 2.051 -3.102 -0.414 1.00 0.30 C ATOM 505 C CYS A 35 3.506 -3.094 0.047 1.00 0.30 C ATOM 506 O CYS A 35 4.220 -2.126 -0.129 1.00 0.39 O ATOM 507 CB CYS A 35 1.981 -3.572 -1.865 1.00 0.36 C ATOM 508 SG CYS A 35 0.247 -3.753 -2.352 1.00 0.42 S ATOM 0 H CYS A 35 1.710 -1.102 -1.073 1.00 0.29 H new ATOM 0 HA CYS A 35 1.478 -3.780 0.219 1.00 0.30 H new ATOM 0 HB2 CYS A 35 2.481 -2.855 -2.516 1.00 0.36 H new ATOM 0 HB3 CYS A 35 2.503 -4.522 -1.977 1.00 0.36 H new ATOM 513 N ARG A 36 3.949 -4.171 0.630 1.00 0.39 N ATOM 514 CA ARG A 36 5.356 -4.245 1.100 1.00 0.42 C ATOM 515 C ARG A 36 5.971 -5.548 0.603 1.00 0.43 C ATOM 516 O ARG A 36 5.272 -6.476 0.244 1.00 0.48 O ATOM 517 CB ARG A 36 5.391 -4.228 2.627 1.00 0.39 C ATOM 518 CG ARG A 36 6.493 -3.284 3.107 1.00 0.55 C ATOM 519 CD ARG A 36 6.383 -3.114 4.623 1.00 0.62 C ATOM 520 NE ARG A 36 6.377 -4.455 5.273 1.00 0.67 N ATOM 521 CZ ARG A 36 5.870 -4.609 6.473 1.00 0.74 C ATOM 522 NH1 ARG A 36 5.590 -3.560 7.213 1.00 0.96 N ATOM 523 NH2 ARG A 36 5.643 -5.816 6.932 1.00 1.07 N ATOM 0 H ARG A 36 3.392 -5.008 0.802 1.00 0.39 H new ATOM 0 HA ARG A 36 5.916 -3.392 0.716 1.00 0.42 H new ATOM 0 HB2 ARG A 36 4.426 -3.905 3.019 1.00 0.39 H new ATOM 0 HB3 ARG A 36 5.569 -5.234 3.007 1.00 0.39 H new ATOM 0 HG2 ARG A 36 7.472 -3.685 2.844 1.00 0.55 H new ATOM 0 HG3 ARG A 36 6.401 -2.317 2.613 1.00 0.55 H new ATOM 0 HD2 ARG A 36 7.219 -2.521 4.995 1.00 0.62 H new ATOM 0 HD3 ARG A 36 5.471 -2.572 4.874 1.00 0.62 H new ATOM 0 HE ARG A 36 6.770 -5.258 4.782 1.00 0.67 H new ATOM 0 HH11 ARG A 36 5.767 -2.621 6.855 1.00 0.96 H new ATOM 0 HH12 ARG A 36 5.196 -3.684 8.146 1.00 0.96 H new ATOM 0 HH21 ARG A 36 5.861 -6.630 6.357 1.00 1.07 H new ATOM 0 HH22 ARG A 36 5.249 -5.941 7.864 1.00 1.07 H new ATOM 537 N SER A 37 7.269 -5.631 0.581 1.00 0.54 N ATOM 538 CA SER A 37 7.925 -6.877 0.113 1.00 0.65 C ATOM 539 C SER A 37 8.138 -7.823 1.298 1.00 0.60 C ATOM 540 O SER A 37 8.338 -9.010 1.127 1.00 0.84 O ATOM 541 CB SER A 37 9.271 -6.522 -0.511 1.00 0.81 C ATOM 542 OG SER A 37 9.373 -5.106 -0.613 1.00 0.95 O ATOM 0 H SER A 37 7.905 -4.887 0.868 1.00 0.54 H new ATOM 0 HA SER A 37 7.295 -7.371 -0.627 1.00 0.65 H new ATOM 0 HB2 SER A 37 10.084 -6.916 0.098 1.00 0.81 H new ATOM 0 HB3 SER A 37 9.362 -6.978 -1.497 1.00 0.81 H new ATOM 0 HG SER A 37 9.735 -4.743 0.222 1.00 0.95 H new ATOM 548 N TRP A 38 8.095 -7.312 2.499 1.00 0.54 N ATOM 549 CA TRP A 38 8.295 -8.179 3.690 1.00 0.66 C ATOM 550 C TRP A 38 7.164 -7.919 4.681 1.00 0.69 C ATOM 551 O TRP A 38 6.255 -7.189 4.325 1.00 0.60 O ATOM 552 CB TRP A 38 9.639 -7.848 4.343 1.00 0.72 C ATOM 553 CG TRP A 38 9.620 -6.433 4.827 1.00 0.68 C ATOM 554 CD1 TRP A 38 9.340 -6.050 6.094 1.00 0.85 C ATOM 555 CD2 TRP A 38 9.884 -5.212 4.080 1.00 0.66 C ATOM 556 NE1 TRP A 38 9.413 -4.673 6.171 1.00 0.92 N ATOM 557 CE2 TRP A 38 9.747 -4.110 4.955 1.00 0.82 C ATOM 558 CE3 TRP A 38 10.226 -4.957 2.741 1.00 0.72 C ATOM 559 CZ2 TRP A 38 9.941 -2.800 4.517 1.00 0.98 C ATOM 560 CZ3 TRP A 38 10.422 -3.640 2.296 1.00 0.91 C ATOM 561 CH2 TRP A 38 10.280 -2.565 3.182 1.00 1.02 C ATOM 562 OXT TRP A 38 7.221 -8.450 5.776 1.00 0.89 O ATOM 0 H TRP A 38 7.929 -6.327 2.705 1.00 0.54 H new ATOM 0 HA TRP A 38 8.292 -9.228 3.393 1.00 0.66 H new ATOM 0 HB2 TRP A 38 9.829 -8.526 5.175 1.00 0.72 H new ATOM 0 HB3 TRP A 38 10.448 -7.988 3.627 1.00 0.72 H new ATOM 0 HD1 TRP A 38 9.099 -6.713 6.912 1.00 0.85 H new ATOM 0 HE1 TRP A 38 9.241 -4.137 7.022 1.00 0.92 H new ATOM 0 HE3 TRP A 38 10.339 -5.779 2.050 1.00 0.72 H new ATOM 0 HZ2 TRP A 38 9.830 -1.974 5.204 1.00 0.98 H new ATOM 0 HZ3 TRP A 38 10.684 -3.455 1.265 1.00 0.91 H new ATOM 0 HH2 TRP A 38 10.433 -1.554 2.833 1.00 1.02 H new TER 573 TRP A 38