USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 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+ -94:sc= 0.102 (180deg=0) USER MOD Single : A 4 SER OG : rot 92:sc= 0.122 USER MOD Single : A 8 ASN : amide:sc= -1 K(o=-1,f=-5.6!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.7 K(o=-0.7,f=-5.4!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= 3.01 (180deg=2.24) USER MOD Single : A 37 SER OG : rot 180:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.424 16.304 8.773 1.00 3.79 N ATOM 2 CA ALA A 1 -0.272 15.494 7.737 1.00 3.23 C ATOM 3 C ALA A 1 -0.006 14.015 7.999 1.00 2.45 C ATOM 4 O ALA A 1 0.954 13.668 8.655 1.00 2.44 O ATOM 5 CB ALA A 1 0.261 15.866 6.355 1.00 3.39 C ATOM 0 H1 ALA A 1 -0.233 16.508 9.553 1.00 3.79 H new ATOM 0 H2 ALA A 1 1.241 15.774 9.137 1.00 3.79 H new ATOM 0 H3 ALA A 1 0.751 17.198 8.353 1.00 3.79 H new ATOM 0 HA ALA A 1 -1.343 15.690 7.777 1.00 3.23 H new ATOM 0 HB1 ALA A 1 -0.249 15.272 5.596 1.00 3.39 H new ATOM 0 HB2 ALA A 1 0.081 16.925 6.169 1.00 3.39 H new ATOM 0 HB3 ALA A 1 1.332 15.667 6.312 1.00 3.39 H new ATOM 13 N PRO A 2 -0.865 13.186 7.472 1.00 2.08 N ATOM 14 CA PRO A 2 -0.750 11.730 7.626 1.00 1.56 C ATOM 15 C PRO A 2 0.357 11.178 6.725 1.00 1.00 C ATOM 16 O PRO A 2 0.453 11.517 5.563 1.00 1.15 O ATOM 17 CB PRO A 2 -2.129 11.216 7.203 1.00 1.77 C ATOM 18 CG PRO A 2 -2.763 12.319 6.329 1.00 2.25 C ATOM 19 CD PRO A 2 -2.025 13.624 6.671 1.00 2.53 C ATOM 0 HA PRO A 2 -0.484 11.422 8.637 1.00 1.56 H new ATOM 0 HB2 PRO A 2 -2.040 10.283 6.646 1.00 1.77 H new ATOM 0 HB3 PRO A 2 -2.749 11.009 8.075 1.00 1.77 H new ATOM 0 HG2 PRO A 2 -2.661 12.082 5.270 1.00 2.25 H new ATOM 0 HG3 PRO A 2 -3.830 12.411 6.534 1.00 2.25 H new ATOM 0 HD2 PRO A 2 -1.711 14.151 5.770 1.00 2.53 H new ATOM 0 HD3 PRO A 2 -2.662 14.306 7.234 1.00 2.53 H new ATOM 27 N LEU A 3 1.196 10.334 7.260 1.00 0.94 N ATOM 28 CA LEU A 3 2.300 9.764 6.439 1.00 0.97 C ATOM 29 C LEU A 3 1.748 8.683 5.516 1.00 0.83 C ATOM 30 O LEU A 3 1.276 7.657 5.965 1.00 0.80 O ATOM 31 CB LEU A 3 3.358 9.137 7.348 1.00 1.59 C ATOM 32 CG LEU A 3 3.844 10.171 8.359 1.00 1.82 C ATOM 33 CD1 LEU A 3 4.772 9.494 9.367 1.00 2.54 C ATOM 34 CD2 LEU A 3 4.602 11.278 7.623 1.00 1.97 C ATOM 0 H LEU A 3 1.165 10.015 8.228 1.00 0.94 H new ATOM 0 HA LEU A 3 2.748 10.565 5.851 1.00 0.97 H new ATOM 0 HB2 LEU A 3 2.940 8.274 7.867 1.00 1.59 H new ATOM 0 HB3 LEU A 3 4.196 8.775 6.752 1.00 1.59 H new ATOM 0 HG LEU A 3 2.992 10.603 8.885 1.00 1.82 H new ATOM 0 HD11 LEU A 3 5.121 10.230 10.091 1.00 2.54 H new ATOM 0 HD12 LEU A 3 4.231 8.703 9.886 1.00 2.54 H new ATOM 0 HD13 LEU A 3 5.627 9.066 8.844 1.00 2.54 H new ATOM 0 HD21 LEU A 3 4.951 12.019 8.342 1.00 1.97 H new ATOM 0 HD22 LEU A 3 5.457 10.848 7.100 1.00 1.97 H new ATOM 0 HD23 LEU A 3 3.939 11.756 6.902 1.00 1.97 H new ATOM 46 N SER A 4 1.820 8.896 4.233 1.00 0.88 N ATOM 47 CA SER A 4 1.318 7.870 3.283 1.00 0.84 C ATOM 48 C SER A 4 2.142 6.597 3.472 1.00 0.62 C ATOM 49 O SER A 4 3.355 6.620 3.393 1.00 0.67 O ATOM 50 CB SER A 4 1.479 8.383 1.854 1.00 1.08 C ATOM 51 OG SER A 4 1.687 9.789 1.888 1.00 1.34 O ATOM 0 H SER A 4 2.205 9.737 3.802 1.00 0.88 H new ATOM 0 HA SER A 4 0.264 7.662 3.468 1.00 0.84 H new ATOM 0 HB2 SER A 4 2.321 7.889 1.369 1.00 1.08 H new ATOM 0 HB3 SER A 4 0.591 8.148 1.267 1.00 1.08 H new ATOM 0 HG SER A 4 2.648 9.977 1.919 1.00 1.34 H new ATOM 57 N CYS A 5 1.497 5.496 3.738 1.00 0.50 N ATOM 58 CA CYS A 5 2.240 4.221 3.954 1.00 0.41 C ATOM 59 C CYS A 5 3.211 4.379 5.128 1.00 0.43 C ATOM 60 O CYS A 5 4.231 3.722 5.188 1.00 0.53 O ATOM 61 CB CYS A 5 3.025 3.849 2.692 1.00 0.54 C ATOM 62 SG CYS A 5 1.914 3.097 1.477 1.00 0.40 S ATOM 0 H CYS A 5 0.483 5.423 3.816 1.00 0.50 H new ATOM 0 HA CYS A 5 1.524 3.430 4.177 1.00 0.41 H new ATOM 0 HB2 CYS A 5 3.493 4.738 2.269 1.00 0.54 H new ATOM 0 HB3 CYS A 5 3.827 3.155 2.943 1.00 0.54 H new ATOM 67 N GLY A 6 2.908 5.236 6.065 1.00 0.48 N ATOM 68 CA GLY A 6 3.824 5.415 7.223 1.00 0.56 C ATOM 69 C GLY A 6 3.490 4.373 8.288 1.00 0.60 C ATOM 70 O GLY A 6 4.308 3.546 8.635 1.00 0.74 O ATOM 0 H GLY A 6 2.069 5.817 6.077 1.00 0.48 H new ATOM 0 HA2 GLY A 6 4.860 5.307 6.903 1.00 0.56 H new ATOM 0 HA3 GLY A 6 3.720 6.419 7.633 1.00 0.56 H new ATOM 74 N ARG A 7 2.291 4.400 8.802 1.00 0.67 N ATOM 75 CA ARG A 7 1.904 3.403 9.836 1.00 0.75 C ATOM 76 C ARG A 7 1.804 2.028 9.177 1.00 0.56 C ATOM 77 O ARG A 7 0.759 1.645 8.691 1.00 0.59 O ATOM 78 CB ARG A 7 0.547 3.786 10.435 1.00 0.98 C ATOM 79 CG ARG A 7 0.515 3.417 11.920 1.00 1.26 C ATOM 80 CD ARG A 7 0.078 1.958 12.080 1.00 1.22 C ATOM 81 NE ARG A 7 -1.223 1.746 11.385 1.00 1.22 N ATOM 82 CZ ARG A 7 -1.515 0.567 10.899 1.00 1.21 C ATOM 83 NH1 ARG A 7 -2.019 -0.354 11.685 1.00 1.55 N ATOM 84 NH2 ARG A 7 -1.295 0.308 9.634 1.00 1.13 N ATOM 0 H ARG A 7 1.564 5.070 8.550 1.00 0.67 H new ATOM 0 HA ARG A 7 2.650 3.381 10.630 1.00 0.75 H new ATOM 0 HB2 ARG A 7 0.373 4.855 10.312 1.00 0.98 H new ATOM 0 HB3 ARG A 7 -0.254 3.270 9.905 1.00 0.98 H new ATOM 0 HG2 ARG A 7 1.501 3.562 12.362 1.00 1.26 H new ATOM 0 HG3 ARG A 7 -0.173 4.073 12.453 1.00 1.26 H new ATOM 0 HD2 ARG A 7 0.836 1.293 11.665 1.00 1.22 H new ATOM 0 HD3 ARG A 7 -0.019 1.711 13.137 1.00 1.22 H new ATOM 0 HE ARG A 7 -1.883 2.517 11.289 1.00 1.22 H new ATOM 0 HH11 ARG A 7 -2.182 -0.150 12.671 1.00 1.55 H new ATOM 0 HH12 ARG A 7 -2.248 -1.275 11.310 1.00 1.55 H new ATOM 0 HH21 ARG A 7 -0.896 1.025 9.028 1.00 1.13 H new ATOM 0 HH22 ARG A 7 -1.522 -0.611 9.255 1.00 1.13 H new ATOM 98 N ASN A 8 2.885 1.295 9.147 1.00 0.57 N ATOM 99 CA ASN A 8 2.866 -0.051 8.510 1.00 0.56 C ATOM 100 C ASN A 8 2.293 0.077 7.107 1.00 0.46 C ATOM 101 O ASN A 8 1.246 -0.459 6.802 1.00 0.60 O ATOM 102 CB ASN A 8 1.997 -1.010 9.322 1.00 0.70 C ATOM 103 CG ASN A 8 2.585 -1.171 10.723 1.00 0.90 C ATOM 104 OD1 ASN A 8 2.262 -0.419 11.624 1.00 1.39 O ATOM 105 ND2 ASN A 8 3.435 -2.129 10.952 1.00 1.41 N ATOM 0 H ASN A 8 3.785 1.574 9.539 1.00 0.57 H new ATOM 0 HA ASN A 8 3.882 -0.443 8.470 1.00 0.56 H new ATOM 0 HB2 ASN A 8 0.978 -0.628 9.386 1.00 0.70 H new ATOM 0 HB3 ASN A 8 1.944 -1.979 8.825 1.00 0.70 H new ATOM 0 HD21 ASN A 8 3.829 -2.249 11.885 1.00 1.41 H new ATOM 0 HD22 ASN A 8 3.707 -2.760 10.198 1.00 1.41 H new ATOM 112 N GLY A 9 2.962 0.791 6.252 1.00 0.38 N ATOM 113 CA GLY A 9 2.444 0.958 4.871 1.00 0.38 C ATOM 114 C GLY A 9 3.470 0.438 3.865 1.00 0.33 C ATOM 115 O GLY A 9 3.212 -0.487 3.123 1.00 0.33 O ATOM 0 H GLY A 9 3.843 1.265 6.449 1.00 0.38 H new ATOM 0 HA2 GLY A 9 1.504 0.417 4.758 1.00 0.38 H new ATOM 0 HA3 GLY A 9 2.232 2.010 4.677 1.00 0.38 H new ATOM 119 N GLY A 10 4.629 1.028 3.827 1.00 0.34 N ATOM 120 CA GLY A 10 5.658 0.565 2.859 1.00 0.32 C ATOM 121 C GLY A 10 5.650 1.484 1.639 1.00 0.29 C ATOM 122 O GLY A 10 6.242 2.544 1.648 1.00 0.40 O ATOM 0 H GLY A 10 4.908 1.808 4.422 1.00 0.34 H new ATOM 0 HA2 GLY A 10 6.643 0.570 3.327 1.00 0.32 H new ATOM 0 HA3 GLY A 10 5.454 -0.462 2.557 1.00 0.32 H new ATOM 126 N VAL A 11 4.980 1.095 0.589 1.00 0.27 N ATOM 127 CA VAL A 11 4.941 1.957 -0.624 1.00 0.30 C ATOM 128 C VAL A 11 3.501 2.064 -1.129 1.00 0.27 C ATOM 129 O VAL A 11 2.748 1.109 -1.100 1.00 0.29 O ATOM 130 CB VAL A 11 5.837 1.349 -1.710 1.00 0.33 C ATOM 131 CG1 VAL A 11 5.465 -0.118 -1.928 1.00 0.40 C ATOM 132 CG2 VAL A 11 5.653 2.120 -3.020 1.00 0.47 C ATOM 0 H VAL A 11 4.460 0.220 0.519 1.00 0.27 H new ATOM 0 HA VAL A 11 5.305 2.954 -0.378 1.00 0.30 H new ATOM 0 HB VAL A 11 6.877 1.414 -1.392 1.00 0.33 H new ATOM 0 HG11 VAL A 11 6.105 -0.545 -2.701 1.00 0.40 H new ATOM 0 HG12 VAL A 11 5.601 -0.670 -0.998 1.00 0.40 H new ATOM 0 HG13 VAL A 11 4.423 -0.187 -2.241 1.00 0.40 H new ATOM 0 HG21 VAL A 11 6.291 1.686 -3.790 1.00 0.47 H new ATOM 0 HG22 VAL A 11 4.611 2.059 -3.335 1.00 0.47 H new ATOM 0 HG23 VAL A 11 5.926 3.164 -2.869 1.00 0.47 H new ATOM 142 N CYS A 12 3.112 3.221 -1.592 1.00 0.30 N ATOM 143 CA CYS A 12 1.723 3.398 -2.099 1.00 0.31 C ATOM 144 C CYS A 12 1.649 2.907 -3.545 1.00 0.31 C ATOM 145 O CYS A 12 1.937 3.639 -4.470 1.00 0.37 O ATOM 146 CB CYS A 12 1.345 4.882 -2.058 1.00 0.36 C ATOM 147 SG CYS A 12 1.023 5.391 -0.350 1.00 0.41 S ATOM 0 H CYS A 12 3.699 4.054 -1.641 1.00 0.30 H new ATOM 0 HA CYS A 12 1.035 2.828 -1.475 1.00 0.31 H new ATOM 0 HB2 CYS A 12 2.151 5.483 -2.480 1.00 0.36 H new ATOM 0 HB3 CYS A 12 0.461 5.058 -2.672 1.00 0.36 H new ATOM 152 N ILE A 13 1.263 1.680 -3.751 1.00 0.31 N ATOM 153 CA ILE A 13 1.174 1.159 -5.141 1.00 0.33 C ATOM 154 C ILE A 13 -0.290 1.158 -5.589 1.00 0.32 C ATOM 155 O ILE A 13 -1.134 0.561 -4.948 1.00 0.31 O ATOM 156 CB ILE A 13 1.718 -0.269 -5.187 1.00 0.34 C ATOM 157 CG1 ILE A 13 2.988 -0.353 -4.337 1.00 0.50 C ATOM 158 CG2 ILE A 13 2.047 -0.644 -6.633 1.00 0.53 C ATOM 159 CD1 ILE A 13 3.624 -1.732 -4.506 1.00 0.45 C ATOM 0 H ILE A 13 1.006 1.018 -3.019 1.00 0.31 H new ATOM 0 HA ILE A 13 1.761 1.793 -5.805 1.00 0.33 H new ATOM 0 HB ILE A 13 0.969 -0.958 -4.796 1.00 0.34 H new ATOM 0 HG12 ILE A 13 3.692 0.423 -4.638 1.00 0.50 H new ATOM 0 HG13 ILE A 13 2.749 -0.177 -3.288 1.00 0.50 H new ATOM 0 HG21 ILE A 13 2.435 -1.662 -6.666 1.00 0.53 H new ATOM 0 HG22 ILE A 13 1.144 -0.580 -7.240 1.00 0.53 H new ATOM 0 HG23 ILE A 13 2.797 0.043 -7.025 1.00 0.53 H new ATOM 0 HD11 ILE A 13 4.529 -1.792 -3.901 1.00 0.45 H new ATOM 0 HD12 ILE A 13 2.920 -2.499 -4.184 1.00 0.45 H new ATOM 0 HD13 ILE A 13 3.878 -1.890 -5.554 1.00 0.45 H new ATOM 171 N PRO A 14 -0.546 1.828 -6.681 1.00 0.37 N ATOM 172 CA PRO A 14 -1.897 1.925 -7.254 1.00 0.39 C ATOM 173 C PRO A 14 -2.235 0.641 -8.010 1.00 0.37 C ATOM 174 O PRO A 14 -1.411 -0.242 -8.140 1.00 0.39 O ATOM 175 CB PRO A 14 -1.800 3.116 -8.209 1.00 0.49 C ATOM 176 CG PRO A 14 -0.300 3.275 -8.557 1.00 0.51 C ATOM 177 CD PRO A 14 0.488 2.553 -7.447 1.00 0.44 C ATOM 0 HA PRO A 14 -2.678 2.056 -6.505 1.00 0.39 H new ATOM 0 HB2 PRO A 14 -2.391 2.942 -9.108 1.00 0.49 H new ATOM 0 HB3 PRO A 14 -2.189 4.021 -7.742 1.00 0.49 H new ATOM 0 HG2 PRO A 14 -0.081 2.842 -9.533 1.00 0.51 H new ATOM 0 HG3 PRO A 14 -0.023 4.328 -8.606 1.00 0.51 H new ATOM 0 HD2 PRO A 14 1.227 1.869 -7.864 1.00 0.44 H new ATOM 0 HD3 PRO A 14 1.027 3.260 -6.817 1.00 0.44 H new ATOM 185 N ILE A 15 -3.438 0.534 -8.508 1.00 0.40 N ATOM 186 CA ILE A 15 -3.833 -0.693 -9.257 1.00 0.42 C ATOM 187 C ILE A 15 -3.551 -1.923 -8.380 1.00 0.36 C ATOM 188 O ILE A 15 -4.078 -2.034 -7.290 1.00 0.51 O ATOM 189 CB ILE A 15 -3.052 -0.756 -10.578 1.00 0.48 C ATOM 190 CG1 ILE A 15 -2.998 0.647 -11.201 1.00 0.65 C ATOM 191 CG2 ILE A 15 -3.748 -1.725 -11.538 1.00 0.55 C ATOM 192 CD1 ILE A 15 -3.715 0.656 -12.551 1.00 1.18 C ATOM 0 H ILE A 15 -4.165 1.245 -8.428 1.00 0.40 H new ATOM 0 HA ILE A 15 -4.897 -0.673 -9.494 1.00 0.42 H new ATOM 0 HB ILE A 15 -2.038 -1.108 -10.390 1.00 0.48 H new ATOM 0 HG12 ILE A 15 -3.463 1.369 -10.530 1.00 0.65 H new ATOM 0 HG13 ILE A 15 -1.961 0.955 -11.331 1.00 0.65 H new ATOM 0 HG21 ILE A 15 -3.194 -1.770 -12.475 1.00 0.55 H new ATOM 0 HG22 ILE A 15 -3.784 -2.718 -11.090 1.00 0.55 H new ATOM 0 HG23 ILE A 15 -4.763 -1.378 -11.733 1.00 0.55 H new ATOM 0 HD11 ILE A 15 -3.669 1.657 -12.981 1.00 1.18 H new ATOM 0 HD12 ILE A 15 -3.231 -0.051 -13.225 1.00 1.18 H new ATOM 0 HD13 ILE A 15 -4.757 0.369 -12.411 1.00 1.18 H new ATOM 204 N ARG A 16 -2.727 -2.841 -8.816 1.00 0.40 N ATOM 205 CA ARG A 16 -2.441 -4.030 -7.967 1.00 0.38 C ATOM 206 C ARG A 16 -0.932 -4.171 -7.786 1.00 0.33 C ATOM 207 O ARG A 16 -0.170 -4.049 -8.724 1.00 0.47 O ATOM 208 CB ARG A 16 -2.998 -5.293 -8.630 1.00 0.45 C ATOM 209 CG ARG A 16 -2.657 -5.291 -10.122 1.00 0.49 C ATOM 210 CD ARG A 16 -2.216 -6.694 -10.547 1.00 0.57 C ATOM 211 NE ARG A 16 -1.107 -7.159 -9.666 1.00 0.57 N ATOM 212 CZ ARG A 16 -1.020 -8.423 -9.343 1.00 0.82 C ATOM 213 NH1 ARG A 16 -0.966 -9.333 -10.287 1.00 1.24 N ATOM 214 NH2 ARG A 16 -0.991 -8.777 -8.080 1.00 0.90 N ATOM 0 H ARG A 16 -2.245 -2.818 -9.715 1.00 0.40 H new ATOM 0 HA ARG A 16 -2.917 -3.900 -6.995 1.00 0.38 H new ATOM 0 HB2 ARG A 16 -2.579 -6.179 -8.153 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -4.079 -5.339 -8.495 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -3.524 -4.979 -10.704 1.00 0.49 H new ATOM 0 HG3 ARG A 16 -1.863 -4.572 -10.323 1.00 0.49 H new ATOM 0 HD2 ARG A 16 -3.057 -7.385 -10.485 1.00 0.57 H new ATOM 0 HD3 ARG A 16 -1.888 -6.684 -11.586 1.00 0.57 H new ATOM 0 HE ARG A 16 -0.418 -6.493 -9.316 1.00 0.57 H new ATOM 0 HH11 ARG A 16 -0.992 -9.053 -11.267 1.00 1.24 H new ATOM 0 HH12 ARG A 16 -0.898 -10.320 -10.040 1.00 1.24 H new ATOM 0 HH21 ARG A 16 -1.036 -8.066 -7.350 1.00 0.90 H new ATOM 0 HH22 ARG A 16 -0.923 -9.763 -7.828 1.00 0.90 H new ATOM 228 N CYS A 17 -0.495 -4.430 -6.587 1.00 0.30 N ATOM 229 CA CYS A 17 0.965 -4.584 -6.347 1.00 0.34 C ATOM 230 C CYS A 17 1.411 -5.950 -6.867 1.00 0.33 C ATOM 231 O CYS A 17 0.598 -6.827 -7.072 1.00 0.34 O ATOM 232 CB CYS A 17 1.249 -4.491 -4.846 1.00 0.40 C ATOM 233 SG CYS A 17 0.166 -3.248 -4.096 1.00 0.42 S ATOM 0 H CYS A 17 -1.086 -4.542 -5.763 1.00 0.30 H new ATOM 0 HA CYS A 17 1.510 -3.795 -6.865 1.00 0.34 H new ATOM 0 HB2 CYS A 17 1.087 -5.460 -4.375 1.00 0.40 H new ATOM 0 HB3 CYS A 17 2.293 -4.226 -4.679 1.00 0.40 H new ATOM 238 N PRO A 18 2.694 -6.088 -7.066 1.00 0.40 N ATOM 239 CA PRO A 18 3.287 -7.339 -7.566 1.00 0.45 C ATOM 240 C PRO A 18 3.364 -8.377 -6.445 1.00 0.39 C ATOM 241 O PRO A 18 3.314 -8.045 -5.278 1.00 0.38 O ATOM 242 CB PRO A 18 4.685 -6.918 -8.023 1.00 0.58 C ATOM 243 CG PRO A 18 5.018 -5.613 -7.261 1.00 0.59 C ATOM 244 CD PRO A 18 3.673 -5.011 -6.812 1.00 0.49 C ATOM 0 HA PRO A 18 2.707 -7.800 -8.365 1.00 0.45 H new ATOM 0 HB2 PRO A 18 5.417 -7.695 -7.801 1.00 0.58 H new ATOM 0 HB3 PRO A 18 4.709 -6.756 -9.101 1.00 0.58 H new ATOM 0 HG2 PRO A 18 5.657 -5.818 -6.402 1.00 0.59 H new ATOM 0 HG3 PRO A 18 5.559 -4.917 -7.902 1.00 0.59 H new ATOM 0 HD2 PRO A 18 3.693 -4.731 -5.759 1.00 0.49 H new ATOM 0 HD3 PRO A 18 3.431 -4.111 -7.377 1.00 0.49 H new ATOM 252 N VAL A 19 3.487 -9.629 -6.796 1.00 0.44 N ATOM 253 CA VAL A 19 3.570 -10.699 -5.762 1.00 0.43 C ATOM 254 C VAL A 19 4.813 -10.469 -4.897 1.00 0.41 C ATOM 255 O VAL A 19 5.810 -9.971 -5.378 1.00 0.46 O ATOM 256 CB VAL A 19 3.662 -12.062 -6.462 1.00 0.54 C ATOM 257 CG1 VAL A 19 4.665 -12.964 -5.738 1.00 0.65 C ATOM 258 CG2 VAL A 19 2.284 -12.728 -6.459 1.00 0.85 C ATOM 0 H VAL A 19 3.534 -9.958 -7.760 1.00 0.44 H new ATOM 0 HA VAL A 19 2.684 -10.678 -5.127 1.00 0.43 H new ATOM 0 HB VAL A 19 3.998 -11.912 -7.488 1.00 0.54 H new ATOM 0 HG11 VAL A 19 4.720 -13.927 -6.245 1.00 0.65 H new ATOM 0 HG12 VAL A 19 5.648 -12.494 -5.745 1.00 0.65 H new ATOM 0 HG13 VAL A 19 4.342 -13.114 -4.708 1.00 0.65 H new ATOM 0 HG21 VAL A 19 2.347 -13.696 -6.956 1.00 0.85 H new ATOM 0 HG22 VAL A 19 1.950 -12.868 -5.431 1.00 0.85 H new ATOM 0 HG23 VAL A 19 1.572 -12.094 -6.988 1.00 0.85 H new ATOM 268 N PRO A 20 4.715 -10.839 -3.645 1.00 0.40 N ATOM 269 CA PRO A 20 3.498 -11.442 -3.067 1.00 0.39 C ATOM 270 C PRO A 20 2.435 -10.375 -2.777 1.00 0.34 C ATOM 271 O PRO A 20 1.295 -10.695 -2.513 1.00 0.38 O ATOM 272 CB PRO A 20 3.997 -12.080 -1.769 1.00 0.44 C ATOM 273 CG PRO A 20 5.304 -11.342 -1.393 1.00 0.46 C ATOM 274 CD PRO A 20 5.827 -10.688 -2.687 1.00 0.45 C ATOM 0 HA PRO A 20 3.022 -12.157 -3.739 1.00 0.39 H new ATOM 0 HB2 PRO A 20 3.254 -11.982 -0.977 1.00 0.44 H new ATOM 0 HB3 PRO A 20 4.178 -13.146 -1.905 1.00 0.44 H new ATOM 0 HG2 PRO A 20 5.118 -10.590 -0.626 1.00 0.46 H new ATOM 0 HG3 PRO A 20 6.038 -12.037 -0.986 1.00 0.46 H new ATOM 0 HD2 PRO A 20 6.077 -9.639 -2.530 1.00 0.45 H new ATOM 0 HD3 PRO A 20 6.731 -11.181 -3.045 1.00 0.45 H new ATOM 282 N MET A 21 2.798 -9.119 -2.833 1.00 0.30 N ATOM 283 CA MET A 21 1.809 -8.030 -2.574 1.00 0.30 C ATOM 284 C MET A 21 1.262 -8.138 -1.149 1.00 0.28 C ATOM 285 O MET A 21 0.227 -8.727 -0.912 1.00 0.35 O ATOM 286 CB MET A 21 0.653 -8.133 -3.576 1.00 0.38 C ATOM 287 CG MET A 21 -0.431 -7.111 -3.224 1.00 0.40 C ATOM 288 SD MET A 21 -1.576 -6.947 -4.614 1.00 0.47 S ATOM 289 CE MET A 21 -2.613 -8.375 -4.219 1.00 0.94 C ATOM 0 H MET A 21 3.742 -8.800 -3.048 1.00 0.30 H new ATOM 0 HA MET A 21 2.308 -7.068 -2.690 1.00 0.30 H new ATOM 0 HB2 MET A 21 1.019 -7.955 -4.587 1.00 0.38 H new ATOM 0 HB3 MET A 21 0.235 -9.140 -3.561 1.00 0.38 H new ATOM 0 HG2 MET A 21 -0.969 -7.428 -2.331 1.00 0.40 H new ATOM 0 HG3 MET A 21 0.023 -6.146 -2.997 1.00 0.40 H new ATOM 0 HE1 MET A 21 -3.404 -8.467 -4.963 1.00 0.94 H new ATOM 0 HE2 MET A 21 -2.004 -9.279 -4.222 1.00 0.94 H new ATOM 0 HE3 MET A 21 -3.057 -8.241 -3.233 1.00 0.94 H new ATOM 299 N ARG A 22 1.937 -7.562 -0.195 1.00 0.24 N ATOM 300 CA ARG A 22 1.430 -7.622 1.201 1.00 0.26 C ATOM 301 C ARG A 22 0.752 -6.292 1.528 1.00 0.25 C ATOM 302 O ARG A 22 1.378 -5.367 2.006 1.00 0.32 O ATOM 303 CB ARG A 22 2.592 -7.864 2.168 1.00 0.29 C ATOM 304 CG ARG A 22 2.234 -9.006 3.121 1.00 0.37 C ATOM 305 CD ARG A 22 2.901 -10.300 2.647 1.00 0.44 C ATOM 306 NE ARG A 22 2.534 -10.566 1.226 1.00 0.47 N ATOM 307 CZ ARG A 22 1.685 -11.519 0.940 1.00 0.54 C ATOM 308 NH1 ARG A 22 1.949 -12.752 1.293 1.00 0.70 N ATOM 309 NH2 ARG A 22 0.575 -11.239 0.302 1.00 0.55 N ATOM 0 H ARG A 22 2.813 -7.055 -0.321 1.00 0.24 H new ATOM 0 HA ARG A 22 0.717 -8.440 1.303 1.00 0.26 H new ATOM 0 HB2 ARG A 22 3.496 -8.110 1.612 1.00 0.29 H new ATOM 0 HB3 ARG A 22 2.803 -6.957 2.734 1.00 0.29 H new ATOM 0 HG2 ARG A 22 2.562 -8.765 4.132 1.00 0.37 H new ATOM 0 HG3 ARG A 22 1.152 -9.136 3.159 1.00 0.37 H new ATOM 0 HD2 ARG A 22 3.984 -10.218 2.743 1.00 0.44 H new ATOM 0 HD3 ARG A 22 2.587 -11.133 3.276 1.00 0.44 H new ATOM 0 HE ARG A 22 2.944 -10.006 0.479 1.00 0.47 H new ATOM 0 HH11 ARG A 22 2.814 -12.966 1.789 1.00 0.70 H new ATOM 0 HH12 ARG A 22 1.290 -13.498 1.072 1.00 0.70 H new ATOM 0 HH21 ARG A 22 0.373 -10.277 0.028 1.00 0.55 H new ATOM 0 HH22 ARG A 22 -0.087 -11.983 0.079 1.00 0.55 H new ATOM 323 N GLN A 23 -0.520 -6.184 1.260 1.00 0.28 N ATOM 324 CA GLN A 23 -1.235 -4.910 1.546 1.00 0.30 C ATOM 325 C GLN A 23 -1.349 -4.726 3.056 1.00 0.32 C ATOM 326 O GLN A 23 -2.083 -5.428 3.722 1.00 0.45 O ATOM 327 CB GLN A 23 -2.638 -4.953 0.934 1.00 0.35 C ATOM 328 CG GLN A 23 -3.090 -3.531 0.588 1.00 0.40 C ATOM 329 CD GLN A 23 -4.425 -3.233 1.274 1.00 0.41 C ATOM 330 OE1 GLN A 23 -5.380 -2.838 0.630 1.00 0.50 O ATOM 331 NE2 GLN A 23 -4.536 -3.401 2.565 1.00 0.59 N ATOM 0 H GLN A 23 -1.095 -6.923 0.855 1.00 0.28 H new ATOM 0 HA GLN A 23 -0.679 -4.079 1.112 1.00 0.30 H new ATOM 0 HB2 GLN A 23 -2.636 -5.573 0.038 1.00 0.35 H new ATOM 0 HB3 GLN A 23 -3.338 -5.408 1.635 1.00 0.35 H new ATOM 0 HG2 GLN A 23 -2.337 -2.811 0.909 1.00 0.40 H new ATOM 0 HG3 GLN A 23 -3.193 -3.424 -0.492 1.00 0.40 H new ATOM 0 HE21 GLN A 23 -3.738 -3.732 3.107 1.00 0.59 H new ATOM 0 HE22 GLN A 23 -5.421 -3.201 3.031 1.00 0.59 H new ATOM 340 N ILE A 24 -0.635 -3.783 3.600 1.00 0.30 N ATOM 341 CA ILE A 24 -0.706 -3.548 5.068 1.00 0.33 C ATOM 342 C ILE A 24 -1.398 -2.207 5.347 1.00 0.36 C ATOM 343 O ILE A 24 -1.627 -1.846 6.484 1.00 0.50 O ATOM 344 CB ILE A 24 0.708 -3.535 5.657 1.00 0.34 C ATOM 345 CG1 ILE A 24 1.631 -2.689 4.776 1.00 0.32 C ATOM 346 CG2 ILE A 24 1.247 -4.964 5.718 1.00 0.37 C ATOM 347 CD1 ILE A 24 3.016 -2.615 5.420 1.00 0.35 C ATOM 0 H ILE A 24 -0.004 -3.164 3.091 1.00 0.30 H new ATOM 0 HA ILE A 24 -1.281 -4.349 5.532 1.00 0.33 H new ATOM 0 HB ILE A 24 0.673 -3.109 6.660 1.00 0.34 H new ATOM 0 HG12 ILE A 24 1.703 -3.126 3.780 1.00 0.32 H new ATOM 0 HG13 ILE A 24 1.219 -1.687 4.655 1.00 0.32 H new ATOM 0 HG21 ILE A 24 2.253 -4.956 6.137 1.00 0.37 H new ATOM 0 HG22 ILE A 24 0.597 -5.572 6.347 1.00 0.37 H new ATOM 0 HG23 ILE A 24 1.276 -5.385 4.713 1.00 0.37 H new ATOM 0 HD11 ILE A 24 3.676 -2.013 4.795 1.00 0.35 H new ATOM 0 HD12 ILE A 24 2.935 -2.159 6.407 1.00 0.35 H new ATOM 0 HD13 ILE A 24 3.426 -3.620 5.518 1.00 0.35 H new ATOM 359 N GLY A 25 -1.737 -1.466 4.326 1.00 0.34 N ATOM 360 CA GLY A 25 -2.414 -0.160 4.551 1.00 0.38 C ATOM 361 C GLY A 25 -3.024 0.316 3.236 1.00 0.35 C ATOM 362 O GLY A 25 -3.047 -0.405 2.257 1.00 0.37 O ATOM 0 H GLY A 25 -1.574 -1.709 3.349 1.00 0.34 H new ATOM 0 HA2 GLY A 25 -3.189 -0.264 5.310 1.00 0.38 H new ATOM 0 HA3 GLY A 25 -1.700 0.575 4.923 1.00 0.38 H new ATOM 366 N THR A 26 -3.519 1.520 3.199 1.00 0.36 N ATOM 367 CA THR A 26 -4.129 2.031 1.945 1.00 0.36 C ATOM 368 C THR A 26 -3.535 3.400 1.612 1.00 0.37 C ATOM 369 O THR A 26 -2.879 4.017 2.428 1.00 0.45 O ATOM 370 CB THR A 26 -5.640 2.148 2.146 1.00 0.42 C ATOM 371 OG1 THR A 26 -5.900 2.794 3.386 1.00 0.51 O ATOM 372 CG2 THR A 26 -6.259 0.750 2.162 1.00 0.47 C ATOM 0 H THR A 26 -3.527 2.172 3.984 1.00 0.36 H new ATOM 0 HA THR A 26 -3.923 1.348 1.121 1.00 0.36 H new ATOM 0 HB THR A 26 -6.074 2.729 1.333 1.00 0.42 H new ATOM 0 HG1 THR A 26 -6.868 2.872 3.517 1.00 0.51 H new ATOM 0 HG21 THR A 26 -7.337 0.831 2.305 1.00 0.47 H new ATOM 0 HG22 THR A 26 -6.055 0.251 1.215 1.00 0.47 H new ATOM 0 HG23 THR A 26 -5.827 0.170 2.978 1.00 0.47 H new ATOM 380 N CYS A 27 -3.756 3.881 0.420 1.00 0.37 N ATOM 381 CA CYS A 27 -3.201 5.208 0.039 1.00 0.41 C ATOM 382 C CYS A 27 -4.246 5.989 -0.758 1.00 0.43 C ATOM 383 O CYS A 27 -4.767 5.514 -1.753 1.00 0.41 O ATOM 384 CB CYS A 27 -1.949 5.013 -0.819 1.00 0.46 C ATOM 385 SG CYS A 27 -0.612 4.335 0.193 1.00 0.44 S ATOM 0 H CYS A 27 -4.297 3.412 -0.306 1.00 0.37 H new ATOM 0 HA CYS A 27 -2.941 5.763 0.940 1.00 0.41 H new ATOM 0 HB2 CYS A 27 -2.167 4.340 -1.648 1.00 0.46 H new ATOM 0 HB3 CYS A 27 -1.642 5.965 -1.253 1.00 0.46 H new ATOM 390 N PHE A 28 -4.547 7.186 -0.330 1.00 0.52 N ATOM 391 CA PHE A 28 -5.551 8.023 -1.049 1.00 0.58 C ATOM 392 C PHE A 28 -6.875 7.270 -1.159 1.00 0.57 C ATOM 393 O PHE A 28 -7.550 7.335 -2.166 1.00 0.59 O ATOM 394 CB PHE A 28 -5.036 8.355 -2.450 1.00 0.59 C ATOM 395 CG PHE A 28 -3.610 8.841 -2.357 1.00 0.60 C ATOM 396 CD1 PHE A 28 -3.321 10.042 -1.697 1.00 0.80 C ATOM 397 CD2 PHE A 28 -2.575 8.091 -2.929 1.00 0.62 C ATOM 398 CE1 PHE A 28 -1.999 10.491 -1.608 1.00 0.88 C ATOM 399 CE2 PHE A 28 -1.253 8.541 -2.840 1.00 0.68 C ATOM 400 CZ PHE A 28 -0.965 9.741 -2.181 1.00 0.77 C ATOM 0 H PHE A 28 -4.136 7.624 0.495 1.00 0.52 H new ATOM 0 HA PHE A 28 -5.708 8.946 -0.491 1.00 0.58 H new ATOM 0 HB2 PHE A 28 -5.090 7.473 -3.088 1.00 0.59 H new ATOM 0 HB3 PHE A 28 -5.663 9.119 -2.909 1.00 0.59 H new ATOM 0 HD1 PHE A 28 -4.119 10.622 -1.257 1.00 0.80 H new ATOM 0 HD2 PHE A 28 -2.797 7.165 -3.439 1.00 0.62 H new ATOM 0 HE1 PHE A 28 -1.776 11.416 -1.097 1.00 0.88 H new ATOM 0 HE2 PHE A 28 -0.455 7.962 -3.280 1.00 0.68 H new ATOM 0 HZ PHE A 28 0.055 10.089 -2.114 1.00 0.77 H new ATOM 410 N GLY A 29 -7.257 6.562 -0.135 1.00 0.59 N ATOM 411 CA GLY A 29 -8.543 5.815 -0.191 1.00 0.62 C ATOM 412 C GLY A 29 -8.273 4.372 -0.612 1.00 0.55 C ATOM 413 O GLY A 29 -7.348 3.741 -0.143 1.00 0.54 O ATOM 0 H GLY A 29 -6.736 6.468 0.737 1.00 0.59 H new ATOM 0 HA2 GLY A 29 -9.031 5.836 0.783 1.00 0.62 H new ATOM 0 HA3 GLY A 29 -9.222 6.291 -0.898 1.00 0.62 H new ATOM 417 N ARG A 30 -9.082 3.841 -1.488 1.00 0.54 N ATOM 418 CA ARG A 30 -8.880 2.434 -1.930 1.00 0.54 C ATOM 419 C ARG A 30 -8.190 2.306 -3.316 1.00 0.49 C ATOM 420 O ARG A 30 -7.952 1.192 -3.736 1.00 0.52 O ATOM 421 CB ARG A 30 -10.238 1.734 -1.995 1.00 0.65 C ATOM 422 CG ARG A 30 -10.883 1.749 -0.607 1.00 0.73 C ATOM 423 CD ARG A 30 -10.061 0.884 0.353 1.00 0.72 C ATOM 424 NE ARG A 30 -9.852 -0.464 -0.243 1.00 0.72 N ATOM 425 CZ ARG A 30 -8.752 -1.123 0.003 1.00 0.70 C ATOM 426 NH1 ARG A 30 -8.650 -1.839 1.094 1.00 1.08 N ATOM 427 NH2 ARG A 30 -7.751 -1.056 -0.837 1.00 0.83 N ATOM 0 H ARG A 30 -9.874 4.321 -1.916 1.00 0.54 H new ATOM 0 HA ARG A 30 -8.217 1.970 -1.200 1.00 0.54 H new ATOM 0 HB2 ARG A 30 -10.885 2.236 -2.714 1.00 0.65 H new ATOM 0 HB3 ARG A 30 -10.115 0.707 -2.340 1.00 0.65 H new ATOM 0 HG2 ARG A 30 -10.940 2.771 -0.233 1.00 0.73 H new ATOM 0 HG3 ARG A 30 -11.905 1.374 -0.666 1.00 0.73 H new ATOM 0 HD2 ARG A 30 -9.100 1.357 0.552 1.00 0.72 H new ATOM 0 HD3 ARG A 30 -10.576 0.794 1.309 1.00 0.72 H new ATOM 0 HE ARG A 30 -10.568 -0.873 -0.843 1.00 0.72 H new ATOM 0 HH11 ARG A 30 -9.429 -1.882 1.751 1.00 1.08 H new ATOM 0 HH12 ARG A 30 -7.791 -2.354 1.287 1.00 1.08 H new ATOM 0 HH21 ARG A 30 -7.831 -0.490 -1.682 1.00 0.83 H new ATOM 0 HH22 ARG A 30 -6.891 -1.570 -0.647 1.00 0.83 H new ATOM 441 N PRO A 31 -7.872 3.393 -4.007 1.00 0.46 N ATOM 442 CA PRO A 31 -7.214 3.281 -5.323 1.00 0.46 C ATOM 443 C PRO A 31 -5.751 2.886 -5.135 1.00 0.40 C ATOM 444 O PRO A 31 -5.280 1.918 -5.700 1.00 0.44 O ATOM 445 CB PRO A 31 -7.347 4.680 -5.929 1.00 0.49 C ATOM 446 CG PRO A 31 -7.565 5.645 -4.745 1.00 0.51 C ATOM 447 CD PRO A 31 -8.104 4.792 -3.582 1.00 0.51 C ATOM 0 HA PRO A 31 -7.656 2.521 -5.967 1.00 0.46 H new ATOM 0 HB2 PRO A 31 -6.451 4.948 -6.489 1.00 0.49 H new ATOM 0 HB3 PRO A 31 -8.184 4.724 -6.626 1.00 0.49 H new ATOM 0 HG2 PRO A 31 -6.632 6.135 -4.467 1.00 0.51 H new ATOM 0 HG3 PRO A 31 -8.272 6.431 -5.010 1.00 0.51 H new ATOM 0 HD2 PRO A 31 -7.582 5.015 -2.651 1.00 0.51 H new ATOM 0 HD3 PRO A 31 -9.163 4.983 -3.408 1.00 0.51 H new ATOM 455 N VAL A 32 -5.031 3.605 -4.324 1.00 0.36 N ATOM 456 CA VAL A 32 -3.615 3.242 -4.087 1.00 0.32 C ATOM 457 C VAL A 32 -3.559 2.450 -2.784 1.00 0.29 C ATOM 458 O VAL A 32 -4.364 2.654 -1.898 1.00 0.33 O ATOM 459 CB VAL A 32 -2.770 4.511 -3.988 1.00 0.36 C ATOM 460 CG1 VAL A 32 -1.293 4.156 -4.154 1.00 0.39 C ATOM 461 CG2 VAL A 32 -3.186 5.479 -5.098 1.00 0.46 C ATOM 0 H VAL A 32 -5.363 4.426 -3.817 1.00 0.36 H new ATOM 0 HA VAL A 32 -3.220 2.641 -4.906 1.00 0.32 H new ATOM 0 HB VAL A 32 -2.923 4.977 -3.015 1.00 0.36 H new ATOM 0 HG11 VAL A 32 -0.691 5.062 -4.083 1.00 0.39 H new ATOM 0 HG12 VAL A 32 -0.996 3.460 -3.369 1.00 0.39 H new ATOM 0 HG13 VAL A 32 -1.138 3.692 -5.128 1.00 0.39 H new ATOM 0 HG21 VAL A 32 -2.586 6.387 -5.033 1.00 0.46 H new ATOM 0 HG22 VAL A 32 -3.028 5.009 -6.069 1.00 0.46 H new ATOM 0 HG23 VAL A 32 -4.240 5.732 -4.984 1.00 0.46 H new ATOM 471 N LYS A 33 -2.652 1.527 -2.662 1.00 0.27 N ATOM 472 CA LYS A 33 -2.602 0.720 -1.414 1.00 0.26 C ATOM 473 C LYS A 33 -1.177 0.660 -0.881 1.00 0.26 C ATOM 474 O LYS A 33 -0.221 0.819 -1.610 1.00 0.28 O ATOM 475 CB LYS A 33 -3.079 -0.701 -1.715 1.00 0.27 C ATOM 476 CG LYS A 33 -4.609 -0.758 -1.664 1.00 0.32 C ATOM 477 CD LYS A 33 -5.198 -0.375 -3.026 1.00 0.29 C ATOM 478 CE LYS A 33 -4.611 -1.274 -4.117 1.00 0.32 C ATOM 479 NZ LYS A 33 -3.856 -0.444 -5.099 1.00 0.36 N ATOM 0 H LYS A 33 -1.949 1.297 -3.364 1.00 0.27 H new ATOM 0 HA LYS A 33 -3.245 1.184 -0.666 1.00 0.26 H new ATOM 0 HB2 LYS A 33 -2.727 -1.011 -2.699 1.00 0.27 H new ATOM 0 HB3 LYS A 33 -2.656 -1.397 -0.991 1.00 0.27 H new ATOM 0 HG2 LYS A 33 -4.934 -1.761 -1.388 1.00 0.32 H new ATOM 0 HG3 LYS A 33 -4.980 -0.080 -0.895 1.00 0.32 H new ATOM 0 HD2 LYS A 33 -6.283 -0.475 -3.004 1.00 0.29 H new ATOM 0 HD3 LYS A 33 -4.979 0.670 -3.246 1.00 0.29 H new ATOM 0 HE2 LYS A 33 -3.951 -2.019 -3.672 1.00 0.32 H new ATOM 0 HE3 LYS A 33 -5.409 -1.817 -4.623 1.00 0.32 H new ATOM 0 HZ1 LYS A 33 -3.721 -0.983 -5.978 1.00 0.36 H new ATOM 0 HZ2 LYS A 33 -4.391 0.424 -5.303 1.00 0.36 H new ATOM 0 HZ3 LYS A 33 -2.928 -0.194 -4.701 1.00 0.36 H new ATOM 493 N CYS A 34 -1.036 0.412 0.389 1.00 0.27 N ATOM 494 CA CYS A 34 0.320 0.317 0.985 1.00 0.28 C ATOM 495 C CYS A 34 0.778 -1.135 0.913 1.00 0.25 C ATOM 496 O CYS A 34 0.429 -1.946 1.748 1.00 0.34 O ATOM 497 CB CYS A 34 0.269 0.758 2.445 1.00 0.34 C ATOM 498 SG CYS A 34 0.277 2.564 2.534 1.00 0.40 S ATOM 0 H CYS A 34 -1.807 0.270 1.042 1.00 0.27 H new ATOM 0 HA CYS A 34 1.013 0.959 0.441 1.00 0.28 H new ATOM 0 HB2 CYS A 34 -0.628 0.364 2.923 1.00 0.34 H new ATOM 0 HB3 CYS A 34 1.123 0.353 2.988 1.00 0.34 H new ATOM 503 N CYS A 35 1.547 -1.474 -0.076 1.00 0.24 N ATOM 504 CA CYS A 35 2.015 -2.878 -0.195 1.00 0.24 C ATOM 505 C CYS A 35 3.450 -2.977 0.310 1.00 0.21 C ATOM 506 O CYS A 35 4.258 -2.096 0.094 1.00 0.26 O ATOM 507 CB CYS A 35 1.959 -3.312 -1.658 1.00 0.32 C ATOM 508 SG CYS A 35 0.241 -3.651 -2.118 1.00 0.37 S ATOM 0 H CYS A 35 1.872 -0.842 -0.807 1.00 0.24 H new ATOM 0 HA CYS A 35 1.373 -3.528 0.400 1.00 0.24 H new ATOM 0 HB2 CYS A 35 2.371 -2.531 -2.297 1.00 0.32 H new ATOM 0 HB3 CYS A 35 2.570 -4.202 -1.809 1.00 0.32 H new ATOM 513 N ARG A 36 3.774 -4.046 0.977 1.00 0.21 N ATOM 514 CA ARG A 36 5.156 -4.213 1.492 1.00 0.23 C ATOM 515 C ARG A 36 5.530 -5.687 1.405 1.00 0.23 C ATOM 516 O ARG A 36 4.800 -6.481 0.842 1.00 0.26 O ATOM 517 CB ARG A 36 5.228 -3.749 2.946 1.00 0.28 C ATOM 518 CG ARG A 36 6.513 -2.946 3.158 1.00 0.34 C ATOM 519 CD ARG A 36 6.727 -2.701 4.653 1.00 0.46 C ATOM 520 NE ARG A 36 6.420 -3.946 5.414 1.00 0.45 N ATOM 521 CZ ARG A 36 7.385 -4.764 5.746 1.00 0.45 C ATOM 522 NH1 ARG A 36 8.345 -4.351 6.537 1.00 0.62 N ATOM 523 NH2 ARG A 36 7.392 -5.990 5.284 1.00 0.48 N ATOM 0 H ARG A 36 3.137 -4.814 1.188 1.00 0.21 H new ATOM 0 HA ARG A 36 5.848 -3.615 0.899 1.00 0.23 H new ATOM 0 HB2 ARG A 36 4.359 -3.137 3.188 1.00 0.28 H new ATOM 0 HB3 ARG A 36 5.208 -4.609 3.615 1.00 0.28 H new ATOM 0 HG2 ARG A 36 7.364 -3.486 2.743 1.00 0.34 H new ATOM 0 HG3 ARG A 36 6.450 -1.995 2.629 1.00 0.34 H new ATOM 0 HD2 ARG A 36 7.757 -2.395 4.838 1.00 0.46 H new ATOM 0 HD3 ARG A 36 6.086 -1.887 4.994 1.00 0.46 H new ATOM 0 HE ARG A 36 5.458 -4.160 5.676 1.00 0.45 H new ATOM 0 HH11 ARG A 36 8.338 -3.395 6.891 1.00 0.62 H new ATOM 0 HH12 ARG A 36 9.099 -4.986 6.798 1.00 0.62 H new ATOM 0 HH21 ARG A 36 6.645 -6.306 4.666 1.00 0.48 H new ATOM 0 HH22 ARG A 36 8.144 -6.628 5.543 1.00 0.48 H new ATOM 537 N SER A 37 6.655 -6.055 1.958 1.00 0.26 N ATOM 538 CA SER A 37 7.083 -7.479 1.909 1.00 0.32 C ATOM 539 C SER A 37 7.061 -7.956 0.459 1.00 0.39 C ATOM 540 O SER A 37 6.500 -8.984 0.140 1.00 0.47 O ATOM 541 CB SER A 37 6.126 -8.324 2.750 1.00 0.37 C ATOM 542 OG SER A 37 5.651 -7.543 3.842 1.00 0.41 O ATOM 0 H SER A 37 7.296 -5.427 2.442 1.00 0.26 H new ATOM 0 HA SER A 37 8.092 -7.579 2.308 1.00 0.32 H new ATOM 0 HB2 SER A 37 5.290 -8.665 2.140 1.00 0.37 H new ATOM 0 HB3 SER A 37 6.635 -9.215 3.118 1.00 0.37 H new ATOM 0 HG SER A 37 5.035 -8.079 4.384 1.00 0.41 H new ATOM 548 N TRP A 38 7.667 -7.207 -0.420 1.00 0.46 N ATOM 549 CA TRP A 38 7.684 -7.607 -1.852 1.00 0.58 C ATOM 550 C TRP A 38 8.956 -8.403 -2.133 1.00 0.68 C ATOM 551 O TRP A 38 9.127 -8.829 -3.261 1.00 0.84 O ATOM 552 CB TRP A 38 7.652 -6.361 -2.743 1.00 0.65 C ATOM 553 CG TRP A 38 8.737 -5.416 -2.331 1.00 0.66 C ATOM 554 CD1 TRP A 38 10.049 -5.567 -2.621 1.00 0.82 C ATOM 555 CD2 TRP A 38 8.627 -4.182 -1.564 1.00 0.61 C ATOM 556 NE1 TRP A 38 10.751 -4.506 -2.079 1.00 0.88 N ATOM 557 CE2 TRP A 38 9.919 -3.625 -1.419 1.00 0.76 C ATOM 558 CE3 TRP A 38 7.542 -3.501 -0.987 1.00 0.55 C ATOM 559 CZ2 TRP A 38 10.126 -2.432 -0.725 1.00 0.82 C ATOM 560 CZ3 TRP A 38 7.747 -2.300 -0.288 1.00 0.62 C ATOM 561 CH2 TRP A 38 9.037 -1.767 -0.158 1.00 0.74 C ATOM 562 OXT TRP A 38 9.738 -8.570 -1.213 1.00 0.71 O ATOM 0 H TRP A 38 8.151 -6.335 -0.207 1.00 0.46 H new ATOM 0 HA TRP A 38 6.809 -8.220 -2.068 1.00 0.58 H new ATOM 0 HB2 TRP A 38 7.782 -6.646 -3.787 1.00 0.65 H new ATOM 0 HB3 TRP A 38 6.681 -5.871 -2.665 1.00 0.65 H new ATOM 0 HD1 TRP A 38 10.478 -6.383 -3.184 1.00 0.82 H new ATOM 0 HE1 TRP A 38 11.761 -4.389 -2.158 1.00 0.88 H new ATOM 0 HE3 TRP A 38 6.544 -3.903 -1.081 1.00 0.55 H new ATOM 0 HZ2 TRP A 38 11.122 -2.026 -0.627 1.00 0.82 H new ATOM 0 HZ3 TRP A 38 6.906 -1.784 0.152 1.00 0.62 H new ATOM 0 HH2 TRP A 38 9.188 -0.843 0.380 1.00 0.74 H new TER 573 TRP A 38