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 Set 1.1: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 SER OG : rot 88:sc= 0.122 USER MOD Single : A 1 ALA N :NH3+ -108:sc= 0.137 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0307 USER MOD Single : A 8 ASN : amide:sc= 0.023 K(o=0.023,f=-0.94) USER MOD Single : A 23 GLN : amide:sc= -0.605 K(o=-0.61,f=-3.2!) USER MOD Single : A 26 THR OG1 : rot -140:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -131:sc= 2.05 (180deg=0.0561) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.690 10.330 3.943 1.00 1.17 N ATOM 2 CA ALA A 1 -5.622 11.352 3.766 1.00 1.07 C ATOM 3 C ALA A 1 -4.830 11.026 2.503 1.00 0.82 C ATOM 4 O ALA A 1 -4.856 9.907 2.033 1.00 0.77 O ATOM 5 CB ALA A 1 -4.682 11.333 4.974 1.00 1.24 C ATOM 0 H1 ALA A 1 -7.616 10.756 3.735 1.00 1.17 H new ATOM 0 H2 ALA A 1 -6.521 9.535 3.294 1.00 1.17 H new ATOM 0 H3 ALA A 1 -6.681 9.984 4.924 1.00 1.17 H new ATOM 0 HA ALA A 1 -6.072 12.341 3.679 1.00 1.07 H new ATOM 0 HB1 ALA A 1 -3.902 12.083 4.840 1.00 1.24 H new ATOM 0 HB2 ALA A 1 -5.248 11.556 5.879 1.00 1.24 H new ATOM 0 HB3 ALA A 1 -4.226 10.347 5.065 1.00 1.24 H new ATOM 13 N PRO A 2 -4.151 12.015 1.991 1.00 0.88 N ATOM 14 CA PRO A 2 -3.334 11.870 0.775 1.00 0.85 C ATOM 15 C PRO A 2 -2.007 11.193 1.113 1.00 0.65 C ATOM 16 O PRO A 2 -1.567 11.217 2.245 1.00 0.68 O ATOM 17 CB PRO A 2 -3.107 13.312 0.319 1.00 1.19 C ATOM 18 CG PRO A 2 -3.308 14.202 1.570 1.00 1.35 C ATOM 19 CD PRO A 2 -4.131 13.372 2.574 1.00 1.20 C ATOM 0 HA PRO A 2 -3.807 11.257 0.008 1.00 0.85 H new ATOM 0 HB2 PRO A 2 -2.104 13.437 -0.090 1.00 1.19 H new ATOM 0 HB3 PRO A 2 -3.809 13.585 -0.469 1.00 1.19 H new ATOM 0 HG2 PRO A 2 -2.348 14.489 2.000 1.00 1.35 H new ATOM 0 HG3 PRO A 2 -3.829 15.123 1.310 1.00 1.35 H new ATOM 0 HD2 PRO A 2 -3.672 13.374 3.563 1.00 1.20 H new ATOM 0 HD3 PRO A 2 -5.139 13.771 2.689 1.00 1.20 H new ATOM 27 N LEU A 3 -1.375 10.593 0.138 1.00 0.58 N ATOM 28 CA LEU A 3 -0.074 9.905 0.379 1.00 0.48 C ATOM 29 C LEU A 3 -0.295 8.692 1.282 1.00 0.34 C ATOM 30 O LEU A 3 -0.357 7.571 0.817 1.00 0.37 O ATOM 31 CB LEU A 3 0.920 10.869 1.038 1.00 0.58 C ATOM 32 CG LEU A 3 2.150 11.023 0.141 1.00 0.88 C ATOM 33 CD1 LEU A 3 1.728 11.603 -1.211 1.00 1.15 C ATOM 34 CD2 LEU A 3 3.155 11.965 0.811 1.00 1.09 C ATOM 0 H LEU A 3 -1.709 10.551 -0.825 1.00 0.58 H new ATOM 0 HA LEU A 3 0.336 9.576 -0.576 1.00 0.48 H new ATOM 0 HB2 LEU A 3 0.450 11.839 1.199 1.00 0.58 H new ATOM 0 HB3 LEU A 3 1.215 10.491 2.017 1.00 0.58 H new ATOM 0 HG LEU A 3 2.612 10.048 -0.012 1.00 0.88 H new ATOM 0 HD11 LEU A 3 2.605 11.712 -1.850 1.00 1.15 H new ATOM 0 HD12 LEU A 3 1.013 10.932 -1.688 1.00 1.15 H new ATOM 0 HD13 LEU A 3 1.265 12.578 -1.060 1.00 1.15 H new ATOM 0 HD21 LEU A 3 4.032 12.075 0.173 1.00 1.09 H new ATOM 0 HD22 LEU A 3 2.693 12.940 0.965 1.00 1.09 H new ATOM 0 HD23 LEU A 3 3.457 11.551 1.773 1.00 1.09 H new ATOM 46 N SER A 4 -0.418 8.905 2.565 1.00 0.31 N ATOM 47 CA SER A 4 -0.636 7.770 3.501 1.00 0.30 C ATOM 48 C SER A 4 0.587 6.849 3.471 1.00 0.24 C ATOM 49 O SER A 4 1.626 7.205 2.950 1.00 0.29 O ATOM 50 CB SER A 4 -1.885 6.992 3.086 1.00 0.39 C ATOM 51 OG SER A 4 -2.864 7.899 2.592 1.00 0.55 O ATOM 0 H SER A 4 -0.376 9.824 3.005 1.00 0.31 H new ATOM 0 HA SER A 4 -0.777 8.151 4.512 1.00 0.30 H new ATOM 0 HB2 SER A 4 -1.633 6.259 2.320 1.00 0.39 H new ATOM 0 HB3 SER A 4 -2.282 6.439 3.937 1.00 0.39 H new ATOM 0 HG SER A 4 -3.665 7.402 2.324 1.00 0.55 H new ATOM 57 N CYS A 5 0.474 5.675 4.039 1.00 0.26 N ATOM 58 CA CYS A 5 1.627 4.725 4.057 1.00 0.27 C ATOM 59 C CYS A 5 2.736 5.248 4.979 1.00 0.28 C ATOM 60 O CYS A 5 3.796 4.663 5.070 1.00 0.33 O ATOM 61 CB CYS A 5 2.186 4.558 2.641 1.00 0.30 C ATOM 62 SG CYS A 5 2.062 2.824 2.141 1.00 0.40 S ATOM 0 H CYS A 5 -0.372 5.332 4.493 1.00 0.26 H new ATOM 0 HA CYS A 5 1.276 3.762 4.429 1.00 0.27 H new ATOM 0 HB2 CYS A 5 1.633 5.188 1.944 1.00 0.30 H new ATOM 0 HB3 CYS A 5 3.226 4.883 2.609 1.00 0.30 H new ATOM 67 N GLY A 6 2.510 6.334 5.672 1.00 0.32 N ATOM 68 CA GLY A 6 3.563 6.862 6.580 1.00 0.36 C ATOM 69 C GLY A 6 3.560 6.042 7.865 1.00 0.35 C ATOM 70 O GLY A 6 4.562 5.480 8.258 1.00 0.39 O ATOM 0 H GLY A 6 1.645 6.874 5.647 1.00 0.32 H new ATOM 0 HA2 GLY A 6 4.539 6.806 6.099 1.00 0.36 H new ATOM 0 HA3 GLY A 6 3.377 7.913 6.802 1.00 0.36 H new ATOM 74 N ARG A 7 2.435 5.960 8.516 1.00 0.36 N ATOM 75 CA ARG A 7 2.359 5.165 9.769 1.00 0.37 C ATOM 76 C ARG A 7 2.593 3.695 9.433 1.00 0.32 C ATOM 77 O ARG A 7 3.271 2.984 10.146 1.00 0.38 O ATOM 78 CB ARG A 7 0.974 5.332 10.398 1.00 0.45 C ATOM 79 CG ARG A 7 1.121 5.657 11.885 1.00 0.61 C ATOM 80 CD ARG A 7 0.545 4.510 12.718 1.00 0.75 C ATOM 81 NE ARG A 7 1.366 3.285 12.515 1.00 1.07 N ATOM 82 CZ ARG A 7 2.366 3.034 13.318 1.00 1.47 C ATOM 83 NH1 ARG A 7 2.140 2.813 14.589 1.00 2.08 N ATOM 84 NH2 ARG A 7 3.589 3.011 12.851 1.00 1.42 N ATOM 0 H ARG A 7 1.564 6.410 8.233 1.00 0.36 H new ATOM 0 HA ARG A 7 3.116 5.510 10.474 1.00 0.37 H new ATOM 0 HB2 ARG A 7 0.428 6.129 9.894 1.00 0.45 H new ATOM 0 HB3 ARG A 7 0.393 4.418 10.271 1.00 0.45 H new ATOM 0 HG2 ARG A 7 2.172 5.808 12.133 1.00 0.61 H new ATOM 0 HG3 ARG A 7 0.601 6.586 12.118 1.00 0.61 H new ATOM 0 HD2 ARG A 7 0.535 4.783 13.773 1.00 0.75 H new ATOM 0 HD3 ARG A 7 -0.488 4.320 12.428 1.00 0.75 H new ATOM 0 HE ARG A 7 1.149 2.644 11.752 1.00 1.07 H new ATOM 0 HH11 ARG A 7 1.186 2.837 14.949 1.00 2.08 H new ATOM 0 HH12 ARG A 7 2.918 2.617 15.219 1.00 2.08 H new ATOM 0 HH21 ARG A 7 3.760 3.189 11.861 1.00 1.42 H new ATOM 0 HH22 ARG A 7 4.370 2.815 13.477 1.00 1.42 H new ATOM 98 N ASN A 8 2.040 3.237 8.344 1.00 0.30 N ATOM 99 CA ASN A 8 2.234 1.815 7.951 1.00 0.31 C ATOM 100 C ASN A 8 3.700 1.598 7.586 1.00 0.28 C ATOM 101 O ASN A 8 4.287 0.585 7.908 1.00 0.37 O ATOM 102 CB ASN A 8 1.361 1.489 6.738 1.00 0.35 C ATOM 103 CG ASN A 8 -0.062 1.990 6.981 1.00 0.46 C ATOM 104 OD1 ASN A 8 -0.378 3.126 6.678 1.00 0.66 O ATOM 105 ND2 ASN A 8 -0.940 1.190 7.521 1.00 0.58 N ATOM 0 H ASN A 8 1.462 3.788 7.709 1.00 0.30 H new ATOM 0 HA ASN A 8 1.954 1.166 8.781 1.00 0.31 H new ATOM 0 HB2 ASN A 8 1.774 1.956 5.844 1.00 0.35 H new ATOM 0 HB3 ASN A 8 1.353 0.413 6.561 1.00 0.35 H new ATOM 0 HD21 ASN A 8 -1.892 1.516 7.689 1.00 0.58 H new ATOM 0 HD22 ASN A 8 -0.675 0.238 7.775 1.00 0.58 H new ATOM 112 N GLY A 9 4.294 2.544 6.914 1.00 0.24 N ATOM 113 CA GLY A 9 5.720 2.397 6.524 1.00 0.27 C ATOM 114 C GLY A 9 5.819 1.441 5.339 1.00 0.26 C ATOM 115 O GLY A 9 6.468 0.418 5.410 1.00 0.37 O ATOM 0 H GLY A 9 3.851 3.414 6.618 1.00 0.24 H new ATOM 0 HA2 GLY A 9 6.139 3.368 6.260 1.00 0.27 H new ATOM 0 HA3 GLY A 9 6.302 2.016 7.363 1.00 0.27 H new ATOM 119 N GLY A 10 5.182 1.764 4.248 1.00 0.25 N ATOM 120 CA GLY A 10 5.243 0.870 3.060 1.00 0.27 C ATOM 121 C GLY A 10 5.182 1.719 1.792 1.00 0.24 C ATOM 122 O GLY A 10 5.257 2.930 1.845 1.00 0.29 O ATOM 0 H GLY A 10 4.622 2.608 4.128 1.00 0.25 H new ATOM 0 HA2 GLY A 10 6.162 0.285 3.077 1.00 0.27 H new ATOM 0 HA3 GLY A 10 4.414 0.162 3.079 1.00 0.27 H new ATOM 126 N VAL A 11 5.041 1.099 0.653 1.00 0.25 N ATOM 127 CA VAL A 11 4.971 1.883 -0.611 1.00 0.24 C ATOM 128 C VAL A 11 3.512 1.997 -1.053 1.00 0.24 C ATOM 129 O VAL A 11 2.700 1.137 -0.775 1.00 0.36 O ATOM 130 CB VAL A 11 5.796 1.194 -1.707 1.00 0.27 C ATOM 131 CG1 VAL A 11 7.283 1.478 -1.480 1.00 0.94 C ATOM 132 CG2 VAL A 11 5.559 -0.319 -1.668 1.00 0.93 C ATOM 0 H VAL A 11 4.971 0.087 0.543 1.00 0.25 H new ATOM 0 HA VAL A 11 5.380 2.879 -0.441 1.00 0.24 H new ATOM 0 HB VAL A 11 5.490 1.581 -2.679 1.00 0.27 H new ATOM 0 HG11 VAL A 11 7.870 0.989 -2.258 1.00 0.94 H new ATOM 0 HG12 VAL A 11 7.458 2.553 -1.516 1.00 0.94 H new ATOM 0 HG13 VAL A 11 7.582 1.094 -0.505 1.00 0.94 H new ATOM 0 HG21 VAL A 11 6.148 -0.800 -2.449 1.00 0.93 H new ATOM 0 HG22 VAL A 11 5.858 -0.709 -0.695 1.00 0.93 H new ATOM 0 HG23 VAL A 11 4.501 -0.526 -1.832 1.00 0.93 H new ATOM 142 N CYS A 12 3.173 3.058 -1.731 1.00 0.22 N ATOM 143 CA CYS A 12 1.766 3.242 -2.182 1.00 0.23 C ATOM 144 C CYS A 12 1.597 2.709 -3.605 1.00 0.22 C ATOM 145 O CYS A 12 1.828 3.409 -4.571 1.00 0.29 O ATOM 146 CB CYS A 12 1.424 4.732 -2.160 1.00 0.28 C ATOM 147 SG CYS A 12 1.315 5.297 -0.446 1.00 0.29 S ATOM 0 H CYS A 12 3.813 3.808 -1.993 1.00 0.22 H new ATOM 0 HA CYS A 12 1.101 2.695 -1.514 1.00 0.23 H new ATOM 0 HB2 CYS A 12 2.186 5.299 -2.694 1.00 0.28 H new ATOM 0 HB3 CYS A 12 0.478 4.907 -2.673 1.00 0.28 H new ATOM 152 N ILE A 13 1.182 1.482 -3.745 1.00 0.23 N ATOM 153 CA ILE A 13 0.984 0.915 -5.104 1.00 0.23 C ATOM 154 C ILE A 13 -0.493 1.052 -5.487 1.00 0.24 C ATOM 155 O ILE A 13 -1.365 0.670 -4.731 1.00 0.28 O ATOM 156 CB ILE A 13 1.377 -0.563 -5.099 1.00 0.26 C ATOM 157 CG1 ILE A 13 2.749 -0.720 -4.439 1.00 0.38 C ATOM 158 CG2 ILE A 13 1.442 -1.083 -6.537 1.00 0.37 C ATOM 159 CD1 ILE A 13 3.235 -2.158 -4.613 1.00 0.35 C ATOM 0 H ILE A 13 0.971 0.847 -2.975 1.00 0.23 H new ATOM 0 HA ILE A 13 1.603 1.449 -5.825 1.00 0.23 H new ATOM 0 HB ILE A 13 0.634 -1.134 -4.542 1.00 0.26 H new ATOM 0 HG12 ILE A 13 3.461 -0.027 -4.887 1.00 0.38 H new ATOM 0 HG13 ILE A 13 2.686 -0.472 -3.380 1.00 0.38 H new ATOM 0 HG21 ILE A 13 1.722 -2.136 -6.531 1.00 0.37 H new ATOM 0 HG22 ILE A 13 0.466 -0.970 -7.009 1.00 0.37 H new ATOM 0 HG23 ILE A 13 2.184 -0.514 -7.097 1.00 0.37 H new ATOM 0 HD11 ILE A 13 4.212 -2.271 -4.143 1.00 0.35 H new ATOM 0 HD12 ILE A 13 2.526 -2.841 -4.145 1.00 0.35 H new ATOM 0 HD13 ILE A 13 3.314 -2.389 -5.675 1.00 0.35 H new ATOM 171 N PRO A 14 -0.728 1.602 -6.648 1.00 0.26 N ATOM 172 CA PRO A 14 -2.091 1.812 -7.164 1.00 0.30 C ATOM 173 C PRO A 14 -2.669 0.502 -7.705 1.00 0.27 C ATOM 174 O PRO A 14 -2.016 -0.521 -7.702 1.00 0.30 O ATOM 175 CB PRO A 14 -1.896 2.834 -8.287 1.00 0.39 C ATOM 176 CG PRO A 14 -0.414 2.729 -8.722 1.00 0.39 C ATOM 177 CD PRO A 14 0.341 2.067 -7.554 1.00 0.32 C ATOM 0 HA PRO A 14 -2.790 2.155 -6.401 1.00 0.30 H new ATOM 0 HB2 PRO A 14 -2.562 2.623 -9.124 1.00 0.39 H new ATOM 0 HB3 PRO A 14 -2.128 3.841 -7.940 1.00 0.39 H new ATOM 0 HG2 PRO A 14 -0.318 2.136 -9.631 1.00 0.39 H new ATOM 0 HG3 PRO A 14 -0.003 3.715 -8.940 1.00 0.39 H new ATOM 0 HD2 PRO A 14 0.959 1.238 -7.899 1.00 0.32 H new ATOM 0 HD3 PRO A 14 1.004 2.775 -7.057 1.00 0.32 H new ATOM 185 N ILE A 15 -3.892 0.537 -8.166 1.00 0.30 N ATOM 186 CA ILE A 15 -4.543 -0.689 -8.711 1.00 0.33 C ATOM 187 C ILE A 15 -4.649 -1.752 -7.609 1.00 0.33 C ATOM 188 O ILE A 15 -5.596 -1.756 -6.847 1.00 0.42 O ATOM 189 CB ILE A 15 -3.745 -1.219 -9.907 1.00 0.36 C ATOM 190 CG1 ILE A 15 -3.517 -0.074 -10.901 1.00 0.45 C ATOM 191 CG2 ILE A 15 -4.534 -2.343 -10.587 1.00 0.46 C ATOM 192 CD1 ILE A 15 -3.249 -0.643 -12.296 1.00 1.03 C ATOM 0 H ILE A 15 -4.474 1.374 -8.188 1.00 0.30 H new ATOM 0 HA ILE A 15 -5.548 -0.444 -9.054 1.00 0.33 H new ATOM 0 HB ILE A 15 -2.784 -1.608 -9.570 1.00 0.36 H new ATOM 0 HG12 ILE A 15 -4.391 0.577 -10.926 1.00 0.45 H new ATOM 0 HG13 ILE A 15 -2.673 0.536 -10.579 1.00 0.45 H new ATOM 0 HG21 ILE A 15 -3.968 -2.721 -11.438 1.00 0.46 H new ATOM 0 HG22 ILE A 15 -4.703 -3.151 -9.875 1.00 0.46 H new ATOM 0 HG23 ILE A 15 -5.493 -1.957 -10.932 1.00 0.46 H new ATOM 0 HD11 ILE A 15 -3.088 0.175 -12.998 1.00 1.03 H new ATOM 0 HD12 ILE A 15 -2.362 -1.276 -12.267 1.00 1.03 H new ATOM 0 HD13 ILE A 15 -4.106 -1.234 -12.619 1.00 1.03 H new ATOM 204 N ARG A 16 -3.702 -2.645 -7.498 1.00 0.32 N ATOM 205 CA ARG A 16 -3.791 -3.677 -6.428 1.00 0.35 C ATOM 206 C ARG A 16 -2.387 -4.072 -5.982 1.00 0.31 C ATOM 207 O ARG A 16 -1.406 -3.728 -6.608 1.00 0.40 O ATOM 208 CB ARG A 16 -4.523 -4.915 -6.953 1.00 0.44 C ATOM 209 CG ARG A 16 -3.947 -5.324 -8.312 1.00 0.47 C ATOM 210 CD ARG A 16 -3.139 -6.613 -8.157 1.00 0.64 C ATOM 211 NE ARG A 16 -4.006 -7.683 -7.585 1.00 0.82 N ATOM 212 CZ ARG A 16 -3.597 -8.926 -7.592 1.00 0.94 C ATOM 213 NH1 ARG A 16 -2.561 -9.275 -6.866 1.00 1.19 N ATOM 214 NH2 ARG A 16 -4.221 -9.814 -8.329 1.00 1.38 N ATOM 0 H ARG A 16 -2.878 -2.704 -8.097 1.00 0.32 H new ATOM 0 HA ARG A 16 -4.343 -3.265 -5.583 1.00 0.35 H new ATOM 0 HB2 ARG A 16 -4.422 -5.736 -6.243 1.00 0.44 H new ATOM 0 HB3 ARG A 16 -5.588 -4.705 -7.048 1.00 0.44 H new ATOM 0 HG2 ARG A 16 -4.753 -5.472 -9.031 1.00 0.47 H new ATOM 0 HG3 ARG A 16 -3.312 -4.529 -8.704 1.00 0.47 H new ATOM 0 HD2 ARG A 16 -2.748 -6.927 -9.125 1.00 0.64 H new ATOM 0 HD3 ARG A 16 -2.281 -6.440 -7.507 1.00 0.64 H new ATOM 0 HE ARG A 16 -4.916 -7.447 -7.189 1.00 0.82 H new ATOM 0 HH11 ARG A 16 -2.078 -8.578 -6.299 1.00 1.19 H new ATOM 0 HH12 ARG A 16 -2.239 -10.243 -6.869 1.00 1.19 H new ATOM 0 HH21 ARG A 16 -5.023 -9.535 -8.895 1.00 1.38 H new ATOM 0 HH22 ARG A 16 -3.904 -10.784 -8.337 1.00 1.38 H new ATOM 228 N CYS A 17 -2.287 -4.798 -4.906 1.00 0.30 N ATOM 229 CA CYS A 17 -0.949 -5.222 -4.418 1.00 0.28 C ATOM 230 C CYS A 17 -0.436 -6.369 -5.289 1.00 0.25 C ATOM 231 O CYS A 17 -1.086 -7.390 -5.414 1.00 0.31 O ATOM 232 CB CYS A 17 -1.066 -5.697 -2.968 1.00 0.35 C ATOM 233 SG CYS A 17 0.479 -5.353 -2.092 1.00 0.38 S ATOM 0 H CYS A 17 -3.076 -5.116 -4.343 1.00 0.30 H new ATOM 0 HA CYS A 17 -0.255 -4.383 -4.471 1.00 0.28 H new ATOM 0 HB2 CYS A 17 -1.896 -5.191 -2.475 1.00 0.35 H new ATOM 0 HB3 CYS A 17 -1.282 -6.765 -2.941 1.00 0.35 H new ATOM 238 N PRO A 18 0.717 -6.168 -5.868 1.00 0.28 N ATOM 239 CA PRO A 18 1.353 -7.170 -6.735 1.00 0.36 C ATOM 240 C PRO A 18 2.030 -8.243 -5.882 1.00 0.34 C ATOM 241 O PRO A 18 2.844 -7.946 -5.031 1.00 0.43 O ATOM 242 CB PRO A 18 2.391 -6.361 -7.517 1.00 0.48 C ATOM 243 CG PRO A 18 2.685 -5.097 -6.672 1.00 0.47 C ATOM 244 CD PRO A 18 1.493 -4.921 -5.713 1.00 0.35 C ATOM 0 HA PRO A 18 0.650 -7.689 -7.386 1.00 0.36 H new ATOM 0 HB2 PRO A 18 3.299 -6.943 -7.675 1.00 0.48 H new ATOM 0 HB3 PRO A 18 2.011 -6.090 -8.502 1.00 0.48 H new ATOM 0 HG2 PRO A 18 3.616 -5.211 -6.116 1.00 0.47 H new ATOM 0 HG3 PRO A 18 2.800 -4.222 -7.311 1.00 0.47 H new ATOM 0 HD2 PRO A 18 1.826 -4.784 -4.684 1.00 0.35 H new ATOM 0 HD3 PRO A 18 0.898 -4.046 -5.974 1.00 0.35 H new ATOM 252 N VAL A 19 1.702 -9.484 -6.099 1.00 0.38 N ATOM 253 CA VAL A 19 2.332 -10.567 -5.297 1.00 0.40 C ATOM 254 C VAL A 19 3.810 -10.672 -5.680 1.00 0.44 C ATOM 255 O VAL A 19 4.203 -10.237 -6.744 1.00 0.49 O ATOM 256 CB VAL A 19 1.625 -11.895 -5.586 1.00 0.50 C ATOM 257 CG1 VAL A 19 0.168 -11.806 -5.126 1.00 0.56 C ATOM 258 CG2 VAL A 19 1.666 -12.185 -7.089 1.00 0.62 C ATOM 0 H VAL A 19 1.026 -9.795 -6.796 1.00 0.38 H new ATOM 0 HA VAL A 19 2.244 -10.342 -4.234 1.00 0.40 H new ATOM 0 HB VAL A 19 2.131 -12.697 -5.049 1.00 0.50 H new ATOM 0 HG11 VAL A 19 -0.337 -12.750 -5.331 1.00 0.56 H new ATOM 0 HG12 VAL A 19 0.136 -11.602 -4.056 1.00 0.56 H new ATOM 0 HG13 VAL A 19 -0.335 -11.002 -5.663 1.00 0.56 H new ATOM 0 HG21 VAL A 19 1.162 -13.130 -7.291 1.00 0.62 H new ATOM 0 HG22 VAL A 19 1.162 -11.383 -7.628 1.00 0.62 H new ATOM 0 HG23 VAL A 19 2.703 -12.249 -7.419 1.00 0.62 H new ATOM 268 N PRO A 20 4.588 -11.251 -4.802 1.00 0.45 N ATOM 269 CA PRO A 20 4.108 -11.779 -3.511 1.00 0.43 C ATOM 270 C PRO A 20 3.979 -10.667 -2.456 1.00 0.37 C ATOM 271 O PRO A 20 3.790 -10.942 -1.288 1.00 0.46 O ATOM 272 CB PRO A 20 5.206 -12.765 -3.104 1.00 0.52 C ATOM 273 CG PRO A 20 6.487 -12.329 -3.858 1.00 0.54 C ATOM 274 CD PRO A 20 6.031 -11.448 -5.035 1.00 0.51 C ATOM 0 HA PRO A 20 3.119 -12.230 -3.590 1.00 0.43 H new ATOM 0 HB2 PRO A 20 5.365 -12.746 -2.026 1.00 0.52 H new ATOM 0 HB3 PRO A 20 4.929 -13.786 -3.368 1.00 0.52 H new ATOM 0 HG2 PRO A 20 7.155 -11.776 -3.198 1.00 0.54 H new ATOM 0 HG3 PRO A 20 7.039 -13.198 -4.216 1.00 0.54 H new ATOM 0 HD2 PRO A 20 6.565 -10.498 -5.052 1.00 0.51 H new ATOM 0 HD3 PRO A 20 6.217 -11.935 -5.992 1.00 0.51 H new ATOM 282 N MET A 21 4.081 -9.421 -2.843 1.00 0.31 N ATOM 283 CA MET A 21 3.961 -8.328 -1.839 1.00 0.28 C ATOM 284 C MET A 21 2.560 -8.355 -1.230 1.00 0.27 C ATOM 285 O MET A 21 1.582 -8.598 -1.910 1.00 0.37 O ATOM 286 CB MET A 21 4.197 -6.975 -2.514 1.00 0.31 C ATOM 287 CG MET A 21 4.479 -5.918 -1.446 1.00 0.34 C ATOM 288 SD MET A 21 5.414 -4.554 -2.180 1.00 0.51 S ATOM 289 CE MET A 21 7.060 -5.278 -1.980 1.00 1.02 C ATOM 0 H MET A 21 4.241 -9.117 -3.804 1.00 0.31 H new ATOM 0 HA MET A 21 4.706 -8.473 -1.056 1.00 0.28 H new ATOM 0 HB2 MET A 21 5.037 -7.043 -3.205 1.00 0.31 H new ATOM 0 HB3 MET A 21 3.323 -6.691 -3.101 1.00 0.31 H new ATOM 0 HG2 MET A 21 3.542 -5.548 -1.029 1.00 0.34 H new ATOM 0 HG3 MET A 21 5.042 -6.358 -0.623 1.00 0.34 H new ATOM 0 HE1 MET A 21 7.810 -4.592 -2.374 1.00 1.02 H new ATOM 0 HE2 MET A 21 7.253 -5.457 -0.922 1.00 1.02 H new ATOM 0 HE3 MET A 21 7.111 -6.222 -2.523 1.00 1.02 H new ATOM 299 N ARG A 22 2.456 -8.111 0.046 1.00 0.28 N ATOM 300 CA ARG A 22 1.120 -8.128 0.701 1.00 0.33 C ATOM 301 C ARG A 22 0.700 -6.694 1.025 1.00 0.29 C ATOM 302 O ARG A 22 1.527 -5.837 1.273 1.00 0.33 O ATOM 303 CB ARG A 22 1.201 -8.957 1.988 1.00 0.46 C ATOM 304 CG ARG A 22 0.480 -8.233 3.129 1.00 0.43 C ATOM 305 CD ARG A 22 0.671 -9.016 4.429 1.00 0.48 C ATOM 306 NE ARG A 22 2.117 -9.316 4.618 1.00 0.42 N ATOM 307 CZ ARG A 22 2.893 -8.432 5.188 1.00 0.43 C ATOM 308 NH1 ARG A 22 3.460 -7.499 4.465 1.00 0.43 N ATOM 309 NH2 ARG A 22 3.094 -8.479 6.482 1.00 0.69 N ATOM 0 H ARG A 22 3.240 -7.900 0.664 1.00 0.28 H new ATOM 0 HA ARG A 22 0.382 -8.574 0.034 1.00 0.33 H new ATOM 0 HB2 ARG A 22 0.751 -9.937 1.827 1.00 0.46 H new ATOM 0 HB3 ARG A 22 2.244 -9.125 2.256 1.00 0.46 H new ATOM 0 HG2 ARG A 22 0.873 -7.222 3.239 1.00 0.43 H new ATOM 0 HG3 ARG A 22 -0.582 -8.139 2.901 1.00 0.43 H new ATOM 0 HD2 ARG A 22 0.295 -8.438 5.273 1.00 0.48 H new ATOM 0 HD3 ARG A 22 0.097 -9.942 4.396 1.00 0.48 H new ATOM 0 HE ARG A 22 2.500 -10.208 4.304 1.00 0.42 H new ATOM 0 HH11 ARG A 22 3.296 -7.463 3.459 1.00 0.43 H new ATOM 0 HH12 ARG A 22 4.066 -6.808 4.908 1.00 0.43 H new ATOM 0 HH21 ARG A 22 2.645 -9.204 7.042 1.00 0.69 H new ATOM 0 HH22 ARG A 22 3.699 -7.790 6.929 1.00 0.69 H new ATOM 323 N GLN A 23 -0.577 -6.427 1.025 1.00 0.30 N ATOM 324 CA GLN A 23 -1.047 -5.050 1.334 1.00 0.28 C ATOM 325 C GLN A 23 -0.874 -4.782 2.828 1.00 0.27 C ATOM 326 O GLN A 23 -1.071 -5.653 3.650 1.00 0.36 O ATOM 327 CB GLN A 23 -2.525 -4.914 0.960 1.00 0.31 C ATOM 328 CG GLN A 23 -2.696 -3.780 -0.053 1.00 0.43 C ATOM 329 CD GLN A 23 -3.979 -4.005 -0.852 1.00 0.56 C ATOM 330 OE1 GLN A 23 -3.937 -4.189 -2.053 1.00 0.70 O ATOM 331 NE2 GLN A 23 -5.128 -4.001 -0.232 1.00 0.90 N ATOM 0 H GLN A 23 -1.314 -7.103 0.824 1.00 0.30 H new ATOM 0 HA GLN A 23 -0.463 -4.330 0.761 1.00 0.28 H new ATOM 0 HB2 GLN A 23 -2.891 -5.850 0.538 1.00 0.31 H new ATOM 0 HB3 GLN A 23 -3.119 -4.712 1.851 1.00 0.31 H new ATOM 0 HG2 GLN A 23 -2.738 -2.820 0.462 1.00 0.43 H new ATOM 0 HG3 GLN A 23 -1.838 -3.744 -0.724 1.00 0.43 H new ATOM 0 HE21 GLN A 23 -5.163 -3.847 0.776 1.00 0.90 H new ATOM 0 HE22 GLN A 23 -5.990 -4.152 -0.755 1.00 0.90 H new ATOM 340 N ILE A 24 -0.508 -3.583 3.185 1.00 0.26 N ATOM 341 CA ILE A 24 -0.320 -3.257 4.626 1.00 0.28 C ATOM 342 C ILE A 24 -0.881 -1.861 4.909 1.00 0.27 C ATOM 343 O ILE A 24 -0.307 -1.089 5.651 1.00 0.37 O ATOM 344 CB ILE A 24 1.173 -3.282 4.961 1.00 0.34 C ATOM 345 CG1 ILE A 24 1.939 -2.431 3.946 1.00 0.35 C ATOM 346 CG2 ILE A 24 1.690 -4.721 4.906 1.00 0.50 C ATOM 347 CD1 ILE A 24 2.732 -1.352 4.684 1.00 0.39 C ATOM 0 H ILE A 24 -0.331 -2.813 2.540 1.00 0.26 H new ATOM 0 HA ILE A 24 -0.844 -3.991 5.238 1.00 0.28 H new ATOM 0 HB ILE A 24 1.323 -2.880 5.963 1.00 0.34 H new ATOM 0 HG12 ILE A 24 2.613 -3.059 3.363 1.00 0.35 H new ATOM 0 HG13 ILE A 24 1.245 -1.971 3.243 1.00 0.35 H new ATOM 0 HG21 ILE A 24 2.753 -4.735 5.145 1.00 0.50 H new ATOM 0 HG22 ILE A 24 1.148 -5.330 5.629 1.00 0.50 H new ATOM 0 HG23 ILE A 24 1.538 -5.124 3.905 1.00 0.50 H new ATOM 0 HD11 ILE A 24 3.278 -0.745 3.963 1.00 0.39 H new ATOM 0 HD12 ILE A 24 2.047 -0.718 5.247 1.00 0.39 H new ATOM 0 HD13 ILE A 24 3.437 -1.823 5.369 1.00 0.39 H new ATOM 359 N GLY A 25 -1.996 -1.528 4.323 1.00 0.28 N ATOM 360 CA GLY A 25 -2.588 -0.182 4.559 1.00 0.29 C ATOM 361 C GLY A 25 -3.159 0.347 3.245 1.00 0.26 C ATOM 362 O GLY A 25 -3.263 -0.374 2.273 1.00 0.33 O ATOM 0 H GLY A 25 -2.524 -2.130 3.690 1.00 0.28 H new ATOM 0 HA2 GLY A 25 -3.373 -0.243 5.313 1.00 0.29 H new ATOM 0 HA3 GLY A 25 -1.830 0.501 4.942 1.00 0.29 H new ATOM 366 N THR A 26 -3.527 1.597 3.202 1.00 0.28 N ATOM 367 CA THR A 26 -4.087 2.156 1.944 1.00 0.29 C ATOM 368 C THR A 26 -3.389 3.479 1.619 1.00 0.26 C ATOM 369 O THR A 26 -2.694 4.041 2.442 1.00 0.32 O ATOM 370 CB THR A 26 -5.590 2.384 2.119 1.00 0.37 C ATOM 371 OG1 THR A 26 -5.833 3.015 3.371 1.00 0.45 O ATOM 372 CG2 THR A 26 -6.314 1.036 2.077 1.00 0.46 C ATOM 0 H THR A 26 -3.464 2.252 3.981 1.00 0.28 H new ATOM 0 HA THR A 26 -3.923 1.458 1.123 1.00 0.29 H new ATOM 0 HB THR A 26 -5.958 3.022 1.316 1.00 0.37 H new ATOM 0 HG1 THR A 26 -6.635 2.630 3.781 1.00 0.45 H new ATOM 0 HG21 THR A 26 -7.385 1.194 2.201 1.00 0.46 H new ATOM 0 HG22 THR A 26 -6.128 0.553 1.118 1.00 0.46 H new ATOM 0 HG23 THR A 26 -5.945 0.400 2.882 1.00 0.46 H new ATOM 380 N CYS A 27 -3.568 3.980 0.427 1.00 0.25 N ATOM 381 CA CYS A 27 -2.913 5.263 0.052 1.00 0.25 C ATOM 382 C CYS A 27 -3.888 6.113 -0.762 1.00 0.25 C ATOM 383 O CYS A 27 -4.620 5.609 -1.592 1.00 0.28 O ATOM 384 CB CYS A 27 -1.671 4.975 -0.792 1.00 0.26 C ATOM 385 SG CYS A 27 -0.335 4.380 0.273 1.00 0.28 S ATOM 0 H CYS A 27 -4.140 3.555 -0.303 1.00 0.25 H new ATOM 0 HA CYS A 27 -2.625 5.799 0.956 1.00 0.25 H new ATOM 0 HB2 CYS A 27 -1.902 4.230 -1.553 1.00 0.26 H new ATOM 0 HB3 CYS A 27 -1.357 5.878 -1.315 1.00 0.26 H new ATOM 390 N PHE A 28 -3.901 7.400 -0.529 1.00 0.27 N ATOM 391 CA PHE A 28 -4.826 8.298 -1.283 1.00 0.30 C ATOM 392 C PHE A 28 -6.268 7.816 -1.126 1.00 0.35 C ATOM 393 O PHE A 28 -7.100 8.047 -1.979 1.00 0.42 O ATOM 394 CB PHE A 28 -4.461 8.291 -2.769 1.00 0.31 C ATOM 395 CG PHE A 28 -3.135 8.980 -2.973 1.00 0.35 C ATOM 396 CD1 PHE A 28 -3.089 10.364 -3.173 1.00 0.58 C ATOM 397 CD2 PHE A 28 -1.951 8.233 -2.968 1.00 0.52 C ATOM 398 CE1 PHE A 28 -1.860 11.002 -3.369 1.00 0.78 C ATOM 399 CE2 PHE A 28 -0.721 8.872 -3.163 1.00 0.73 C ATOM 400 CZ PHE A 28 -0.676 10.256 -3.364 1.00 0.81 C ATOM 0 H PHE A 28 -3.308 7.870 0.155 1.00 0.27 H new ATOM 0 HA PHE A 28 -4.732 9.308 -0.884 1.00 0.30 H new ATOM 0 HB2 PHE A 28 -4.408 7.266 -3.135 1.00 0.31 H new ATOM 0 HB3 PHE A 28 -5.236 8.796 -3.346 1.00 0.31 H new ATOM 0 HD1 PHE A 28 -4.003 10.940 -3.176 1.00 0.58 H new ATOM 0 HD2 PHE A 28 -1.987 7.165 -2.814 1.00 0.52 H new ATOM 0 HE1 PHE A 28 -1.825 12.070 -3.524 1.00 0.78 H new ATOM 0 HE2 PHE A 28 0.193 8.297 -3.158 1.00 0.73 H new ATOM 0 HZ PHE A 28 0.273 10.749 -3.515 1.00 0.81 H new ATOM 410 N GLY A 29 -6.578 7.148 -0.052 1.00 0.39 N ATOM 411 CA GLY A 29 -7.969 6.660 0.134 1.00 0.47 C ATOM 412 C GLY A 29 -8.065 5.205 -0.326 1.00 0.44 C ATOM 413 O GLY A 29 -7.352 4.345 0.151 1.00 0.47 O ATOM 0 H GLY A 29 -5.930 6.920 0.702 1.00 0.39 H new ATOM 0 HA2 GLY A 29 -8.257 6.741 1.182 1.00 0.47 H new ATOM 0 HA3 GLY A 29 -8.662 7.279 -0.436 1.00 0.47 H new ATOM 417 N ARG A 30 -8.958 4.919 -1.233 1.00 0.46 N ATOM 418 CA ARG A 30 -9.120 3.515 -1.707 1.00 0.48 C ATOM 419 C ARG A 30 -8.486 3.242 -3.099 1.00 0.45 C ATOM 420 O ARG A 30 -8.390 2.090 -3.474 1.00 0.49 O ATOM 421 CB ARG A 30 -10.613 3.190 -1.780 1.00 0.57 C ATOM 422 CG ARG A 30 -11.300 3.626 -0.483 1.00 0.66 C ATOM 423 CD ARG A 30 -11.570 2.400 0.393 1.00 0.83 C ATOM 424 NE ARG A 30 -10.283 1.869 0.923 1.00 0.78 N ATOM 425 CZ ARG A 30 -9.891 2.197 2.126 1.00 0.79 C ATOM 426 NH1 ARG A 30 -10.536 1.736 3.169 1.00 1.36 N ATOM 427 NH2 ARG A 30 -8.859 2.988 2.283 1.00 1.41 N ATOM 0 H ARG A 30 -9.583 5.598 -1.667 1.00 0.46 H new ATOM 0 HA ARG A 30 -8.595 2.882 -0.992 1.00 0.48 H new ATOM 0 HB2 ARG A 30 -11.065 3.699 -2.631 1.00 0.57 H new ATOM 0 HB3 ARG A 30 -10.755 2.121 -1.936 1.00 0.57 H new ATOM 0 HG2 ARG A 30 -10.670 4.337 0.053 1.00 0.66 H new ATOM 0 HG3 ARG A 30 -12.236 4.137 -0.709 1.00 0.66 H new ATOM 0 HD2 ARG A 30 -12.231 2.668 1.217 1.00 0.83 H new ATOM 0 HD3 ARG A 30 -12.080 1.631 -0.187 1.00 0.83 H new ATOM 0 HE ARG A 30 -9.709 1.251 0.349 1.00 0.78 H new ATOM 0 HH11 ARG A 30 -11.341 1.123 3.041 1.00 1.36 H new ATOM 0 HH12 ARG A 30 -10.233 1.990 4.109 1.00 1.36 H new ATOM 0 HH21 ARG A 30 -8.363 3.347 1.467 1.00 1.41 H new ATOM 0 HH22 ARG A 30 -8.552 3.245 3.221 1.00 1.41 H new ATOM 441 N PRO A 31 -8.077 4.253 -3.852 1.00 0.41 N ATOM 442 CA PRO A 31 -7.488 4.011 -5.185 1.00 0.41 C ATOM 443 C PRO A 31 -6.081 3.422 -5.058 1.00 0.35 C ATOM 444 O PRO A 31 -5.733 2.481 -5.744 1.00 0.43 O ATOM 445 CB PRO A 31 -7.463 5.394 -5.839 1.00 0.43 C ATOM 446 CG PRO A 31 -7.515 6.419 -4.687 1.00 0.41 C ATOM 447 CD PRO A 31 -8.135 5.685 -3.483 1.00 0.42 C ATOM 0 HA PRO A 31 -8.055 3.290 -5.774 1.00 0.41 H new ATOM 0 HB2 PRO A 31 -6.561 5.526 -6.436 1.00 0.43 H new ATOM 0 HB3 PRO A 31 -8.311 5.521 -6.511 1.00 0.43 H new ATOM 0 HG2 PRO A 31 -6.517 6.785 -4.447 1.00 0.41 H new ATOM 0 HG3 PRO A 31 -8.114 7.286 -4.965 1.00 0.41 H new ATOM 0 HD2 PRO A 31 -7.577 5.882 -2.568 1.00 0.42 H new ATOM 0 HD3 PRO A 31 -9.161 6.008 -3.306 1.00 0.42 H new ATOM 455 N VAL A 32 -5.273 3.950 -4.185 1.00 0.27 N ATOM 456 CA VAL A 32 -3.903 3.398 -4.023 1.00 0.23 C ATOM 457 C VAL A 32 -3.854 2.609 -2.715 1.00 0.21 C ATOM 458 O VAL A 32 -4.640 2.840 -1.819 1.00 0.23 O ATOM 459 CB VAL A 32 -2.892 4.548 -3.991 1.00 0.24 C ATOM 460 CG1 VAL A 32 -1.493 4.016 -4.306 1.00 0.27 C ATOM 461 CG2 VAL A 32 -3.280 5.594 -5.040 1.00 0.32 C ATOM 0 H VAL A 32 -5.501 4.738 -3.578 1.00 0.27 H new ATOM 0 HA VAL A 32 -3.654 2.740 -4.856 1.00 0.23 H new ATOM 0 HB VAL A 32 -2.893 5.000 -2.999 1.00 0.24 H new ATOM 0 HG11 VAL A 32 -0.777 4.838 -4.282 1.00 0.27 H new ATOM 0 HG12 VAL A 32 -1.212 3.269 -3.564 1.00 0.27 H new ATOM 0 HG13 VAL A 32 -1.491 3.562 -5.297 1.00 0.27 H new ATOM 0 HG21 VAL A 32 -2.562 6.414 -5.019 1.00 0.32 H new ATOM 0 HG22 VAL A 32 -3.279 5.135 -6.029 1.00 0.32 H new ATOM 0 HG23 VAL A 32 -4.276 5.978 -4.820 1.00 0.32 H new ATOM 471 N LYS A 33 -2.957 1.671 -2.593 1.00 0.23 N ATOM 472 CA LYS A 33 -2.893 0.876 -1.336 1.00 0.23 C ATOM 473 C LYS A 33 -1.444 0.756 -0.867 1.00 0.20 C ATOM 474 O LYS A 33 -0.517 0.998 -1.613 1.00 0.23 O ATOM 475 CB LYS A 33 -3.455 -0.524 -1.589 1.00 0.27 C ATOM 476 CG LYS A 33 -4.979 -0.455 -1.702 1.00 0.37 C ATOM 477 CD LYS A 33 -5.464 -1.498 -2.710 1.00 0.53 C ATOM 478 CE LYS A 33 -6.445 -0.844 -3.684 1.00 0.66 C ATOM 479 NZ LYS A 33 -5.686 -0.083 -4.714 1.00 0.88 N ATOM 0 H LYS A 33 -2.270 1.422 -3.304 1.00 0.23 H new ATOM 0 HA LYS A 33 -3.481 1.378 -0.568 1.00 0.23 H new ATOM 0 HB2 LYS A 33 -3.031 -0.937 -2.505 1.00 0.27 H new ATOM 0 HB3 LYS A 33 -3.171 -1.193 -0.777 1.00 0.27 H new ATOM 0 HG2 LYS A 33 -5.435 -0.635 -0.728 1.00 0.37 H new ATOM 0 HG3 LYS A 33 -5.286 0.542 -2.018 1.00 0.37 H new ATOM 0 HD2 LYS A 33 -4.617 -1.915 -3.255 1.00 0.53 H new ATOM 0 HD3 LYS A 33 -5.947 -2.325 -2.190 1.00 0.53 H new ATOM 0 HE2 LYS A 33 -7.063 -1.605 -4.160 1.00 0.66 H new ATOM 0 HE3 LYS A 33 -7.118 -0.177 -3.146 1.00 0.66 H new ATOM 0 HZ1 LYS A 33 -6.085 0.873 -4.803 1.00 0.88 H new ATOM 0 HZ2 LYS A 33 -4.688 -0.016 -4.431 1.00 0.88 H new ATOM 0 HZ3 LYS A 33 -5.754 -0.574 -5.629 1.00 0.88 H new ATOM 493 N CYS A 34 -1.245 0.367 0.361 1.00 0.21 N ATOM 494 CA CYS A 34 0.139 0.209 0.882 1.00 0.22 C ATOM 495 C CYS A 34 0.587 -1.227 0.635 1.00 0.23 C ATOM 496 O CYS A 34 -0.172 -2.156 0.818 1.00 0.32 O ATOM 497 CB CYS A 34 0.163 0.496 2.385 1.00 0.26 C ATOM 498 SG CYS A 34 0.187 2.283 2.658 1.00 0.29 S ATOM 0 H CYS A 34 -1.985 0.151 1.028 1.00 0.21 H new ATOM 0 HA CYS A 34 0.807 0.906 0.377 1.00 0.22 H new ATOM 0 HB2 CYS A 34 -0.712 0.056 2.864 1.00 0.26 H new ATOM 0 HB3 CYS A 34 1.040 0.036 2.840 1.00 0.26 H new ATOM 503 N CYS A 35 1.802 -1.426 0.213 1.00 0.23 N ATOM 504 CA CYS A 35 2.269 -2.813 -0.051 1.00 0.27 C ATOM 505 C CYS A 35 3.654 -3.018 0.560 1.00 0.24 C ATOM 506 O CYS A 35 4.540 -2.205 0.400 1.00 0.26 O ATOM 507 CB CYS A 35 2.342 -3.037 -1.560 1.00 0.34 C ATOM 508 SG CYS A 35 0.680 -3.347 -2.204 1.00 0.39 S ATOM 0 H CYS A 35 2.489 -0.692 0.040 1.00 0.23 H new ATOM 0 HA CYS A 35 1.572 -3.522 0.396 1.00 0.27 H new ATOM 0 HB2 CYS A 35 2.776 -2.164 -2.048 1.00 0.34 H new ATOM 0 HB3 CYS A 35 2.993 -3.882 -1.782 1.00 0.34 H new ATOM 513 N ARG A 36 3.848 -4.105 1.255 1.00 0.22 N ATOM 514 CA ARG A 36 5.178 -4.368 1.866 1.00 0.22 C ATOM 515 C ARG A 36 5.401 -5.875 1.947 1.00 0.23 C ATOM 516 O ARG A 36 4.464 -6.651 1.941 1.00 0.29 O ATOM 517 CB ARG A 36 5.235 -3.771 3.271 1.00 0.24 C ATOM 518 CG ARG A 36 6.622 -3.174 3.512 1.00 0.39 C ATOM 519 CD ARG A 36 6.616 -2.388 4.822 1.00 0.37 C ATOM 520 NE ARG A 36 6.329 -3.312 5.955 1.00 0.35 N ATOM 521 CZ ARG A 36 5.748 -2.863 7.039 1.00 0.41 C ATOM 522 NH1 ARG A 36 5.843 -1.594 7.358 1.00 0.46 N ATOM 523 NH2 ARG A 36 5.074 -3.686 7.805 1.00 0.75 N ATOM 0 H ARG A 36 3.142 -4.821 1.425 1.00 0.22 H new ATOM 0 HA ARG A 36 5.954 -3.909 1.253 1.00 0.22 H new ATOM 0 HB2 ARG A 36 4.471 -3.001 3.383 1.00 0.24 H new ATOM 0 HB3 ARG A 36 5.024 -4.540 4.014 1.00 0.24 H new ATOM 0 HG2 ARG A 36 7.369 -3.967 3.554 1.00 0.39 H new ATOM 0 HG3 ARG A 36 6.897 -2.520 2.684 1.00 0.39 H new ATOM 0 HD2 ARG A 36 7.580 -1.902 4.971 1.00 0.37 H new ATOM 0 HD3 ARG A 36 5.864 -1.600 4.782 1.00 0.37 H new ATOM 0 HE ARG A 36 6.586 -4.297 5.886 1.00 0.35 H new ATOM 0 HH11 ARG A 36 6.370 -0.956 6.761 1.00 0.46 H new ATOM 0 HH12 ARG A 36 5.390 -1.245 8.203 1.00 0.46 H new ATOM 0 HH21 ARG A 36 5.004 -4.673 7.556 1.00 0.75 H new ATOM 0 HH22 ARG A 36 4.620 -3.340 8.650 1.00 0.75 H new ATOM 537 N SER A 37 6.629 -6.297 2.025 1.00 0.29 N ATOM 538 CA SER A 37 6.909 -7.753 2.112 1.00 0.35 C ATOM 539 C SER A 37 6.720 -8.217 3.557 1.00 0.39 C ATOM 540 O SER A 37 6.298 -9.327 3.813 1.00 0.55 O ATOM 541 CB SER A 37 8.349 -8.010 1.675 1.00 0.50 C ATOM 542 OG SER A 37 8.884 -6.817 1.113 1.00 0.67 O ATOM 0 H SER A 37 7.452 -5.695 2.032 1.00 0.29 H new ATOM 0 HA SER A 37 6.227 -8.303 1.463 1.00 0.35 H new ATOM 0 HB2 SER A 37 8.950 -8.327 2.527 1.00 0.50 H new ATOM 0 HB3 SER A 37 8.382 -8.818 0.944 1.00 0.50 H new ATOM 0 HG SER A 37 9.280 -6.270 1.823 1.00 0.67 H new ATOM 548 N TRP A 38 7.026 -7.372 4.503 1.00 0.42 N ATOM 549 CA TRP A 38 6.864 -7.757 5.930 1.00 0.53 C ATOM 550 C TRP A 38 5.858 -6.816 6.583 1.00 0.51 C ATOM 551 O TRP A 38 5.608 -6.966 7.765 1.00 0.67 O ATOM 552 CB TRP A 38 8.211 -7.648 6.651 1.00 0.68 C ATOM 553 CG TRP A 38 8.639 -6.216 6.702 1.00 0.69 C ATOM 554 CD1 TRP A 38 8.428 -5.381 7.744 1.00 0.79 C ATOM 555 CD2 TRP A 38 9.345 -5.441 5.691 1.00 0.74 C ATOM 556 NE1 TRP A 38 8.958 -4.141 7.437 1.00 0.86 N ATOM 557 CE2 TRP A 38 9.535 -4.128 6.183 1.00 0.86 C ATOM 558 CE3 TRP A 38 9.835 -5.746 4.409 1.00 0.82 C ATOM 559 CZ2 TRP A 38 10.187 -3.152 5.428 1.00 1.02 C ATOM 560 CZ3 TRP A 38 10.491 -4.766 3.647 1.00 1.01 C ATOM 561 CH2 TRP A 38 10.667 -3.472 4.156 1.00 1.11 C ATOM 562 OXT TRP A 38 5.345 -5.960 5.884 1.00 0.43 O ATOM 0 H TRP A 38 7.382 -6.429 4.347 1.00 0.42 H new ATOM 0 HA TRP A 38 6.508 -8.785 5.996 1.00 0.53 H new ATOM 0 HB2 TRP A 38 8.128 -8.049 7.661 1.00 0.68 H new ATOM 0 HB3 TRP A 38 8.962 -8.244 6.132 1.00 0.68 H new ATOM 0 HD1 TRP A 38 7.927 -5.640 8.665 1.00 0.79 H new ATOM 0 HE1 TRP A 38 8.926 -3.335 8.061 1.00 0.86 H new ATOM 0 HE3 TRP A 38 9.706 -6.740 4.008 1.00 0.82 H new ATOM 0 HZ2 TRP A 38 10.319 -2.156 5.825 1.00 1.02 H new ATOM 0 HZ3 TRP A 38 10.862 -5.011 2.663 1.00 1.01 H new ATOM 0 HH2 TRP A 38 11.173 -2.723 3.565 1.00 1.11 H new TER 573 TRP A 38