USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -3.15 X(o=-3.2,f=-3.5) USER MOD Single : A 25 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.31) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -130:sc= 0.63 USER MOD Single : A 38 MET CE :methyl 158:sc= -0.209 (180deg=-0.994) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.577 -5.977 -5.157 1.00 0.00 N ATOM 14 CA VAL A 2 -5.447 -5.859 -3.952 1.00 0.00 C ATOM 15 C VAL A 2 -5.536 -4.399 -3.500 1.00 0.00 C ATOM 16 O VAL A 2 -5.258 -3.487 -4.255 1.00 0.00 O ATOM 17 CB VAL A 2 -4.768 -6.716 -2.885 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.854 -8.191 -3.283 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.299 -6.308 -2.761 1.00 0.00 C ATOM 0 HA VAL A 2 -6.467 -6.189 -4.147 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.269 -6.567 -1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.369 -8.802 -2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.900 -8.484 -3.371 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.354 -8.339 -4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.815 -6.919 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.798 -6.456 -3.718 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.236 -5.258 -2.477 1.00 0.00 H new ATOM 29 N ARG A 3 -5.933 -4.170 -2.277 1.00 0.00 N ATOM 30 CA ARG A 3 -6.059 -2.773 -1.777 1.00 0.00 C ATOM 31 C ARG A 3 -5.748 -2.716 -0.277 1.00 0.00 C ATOM 32 O ARG A 3 -6.405 -3.343 0.531 1.00 0.00 O ATOM 33 CB ARG A 3 -7.525 -2.422 -2.047 1.00 0.00 C ATOM 34 CG ARG A 3 -8.018 -1.347 -1.067 1.00 0.00 C ATOM 35 CD ARG A 3 -7.045 -0.165 -1.048 1.00 0.00 C ATOM 36 NE ARG A 3 -7.408 0.605 0.176 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.002 1.761 0.066 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.173 1.839 -0.504 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.427 2.838 0.526 1.00 0.00 N ATOM 0 H ARG A 3 -6.176 -4.894 -1.601 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.368 -2.080 -2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.636 -2.065 -3.071 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.141 -3.316 -1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.011 -1.006 -1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.108 -1.770 -0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.010 -0.505 -1.010 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.147 0.446 -1.945 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.192 0.228 1.099 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.623 0.997 -0.863 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.639 2.742 -0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.512 2.777 0.972 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.893 3.741 0.439 1.00 0.00 H new ATOM 53 N ILE A 4 -4.754 -1.958 0.098 1.00 0.00 N ATOM 54 CA ILE A 4 -4.400 -1.845 1.540 1.00 0.00 C ATOM 55 C ILE A 4 -4.976 -0.548 2.118 1.00 0.00 C ATOM 56 O ILE A 4 -5.156 0.427 1.415 1.00 0.00 O ATOM 57 CB ILE A 4 -2.873 -1.825 1.572 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.338 -3.243 1.350 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.399 -1.312 2.931 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.768 -4.139 2.513 1.00 0.00 C ATOM 0 H ILE A 4 -4.171 -1.411 -0.535 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.803 -2.664 2.136 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.503 -1.169 0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.717 -3.643 0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.251 -3.225 1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.309 -1.297 2.955 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.779 -0.303 3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.770 -1.969 3.718 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.387 -5.148 2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.367 -3.742 3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.856 -4.166 2.568 1.00 0.00 H new ATOM 72 N GLY A 5 -5.281 -0.533 3.387 1.00 0.00 N ATOM 73 CA GLY A 5 -5.865 0.694 4.002 1.00 0.00 C ATOM 74 C GLY A 5 -4.804 1.789 4.154 1.00 0.00 C ATOM 75 O GLY A 5 -4.888 2.820 3.518 1.00 0.00 O ATOM 0 H GLY A 5 -5.151 -1.318 4.025 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.685 1.060 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.285 0.451 4.978 1.00 0.00 H new ATOM 79 N PRO A 6 -3.842 1.538 5.005 1.00 0.00 N ATOM 80 CA PRO A 6 -2.764 2.531 5.251 1.00 0.00 C ATOM 81 C PRO A 6 -1.763 2.613 4.097 1.00 0.00 C ATOM 82 O PRO A 6 -0.678 3.130 4.260 1.00 0.00 O ATOM 83 CB PRO A 6 -2.080 2.021 6.508 1.00 0.00 C ATOM 84 CG PRO A 6 -2.371 0.552 6.548 1.00 0.00 C ATOM 85 CD PRO A 6 -3.670 0.327 5.814 1.00 0.00 C ATOM 0 HA PRO A 6 -3.166 3.539 5.349 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.007 2.209 6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.465 2.522 7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.564 -0.012 6.080 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.447 0.204 7.578 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.625 -0.566 5.190 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.500 0.190 6.507 1.00 0.00 H new ATOM 93 N CYS A 7 -2.105 2.145 2.935 1.00 0.00 N ATOM 94 CA CYS A 7 -1.151 2.249 1.801 1.00 0.00 C ATOM 95 C CYS A 7 -1.478 3.520 1.029 1.00 0.00 C ATOM 96 O CYS A 7 -0.612 4.170 0.477 1.00 0.00 O ATOM 97 CB CYS A 7 -1.395 1.005 0.960 1.00 0.00 C ATOM 98 SG CYS A 7 -0.130 -0.229 1.354 1.00 0.00 S ATOM 0 H CYS A 7 -2.996 1.698 2.721 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.106 2.303 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.388 0.604 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.360 1.255 -0.100 1.00 0.00 H new ATOM 103 N ASP A 8 -2.723 3.905 1.040 1.00 0.00 N ATOM 104 CA ASP A 8 -3.120 5.165 0.365 1.00 0.00 C ATOM 105 C ASP A 8 -2.865 6.311 1.343 1.00 0.00 C ATOM 106 O ASP A 8 -2.681 7.451 0.962 1.00 0.00 O ATOM 107 CB ASP A 8 -4.614 5.019 0.074 1.00 0.00 C ATOM 108 CG ASP A 8 -5.046 6.087 -0.931 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.267 6.381 -1.823 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.147 6.592 -0.793 1.00 0.00 O ATOM 0 H ASP A 8 -3.484 3.397 1.490 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.569 5.363 -0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.822 4.026 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.186 5.120 0.996 1.00 0.00 H new ATOM 115 N GLN A 9 -2.832 5.994 2.613 1.00 0.00 N ATOM 116 CA GLN A 9 -2.567 7.029 3.649 1.00 0.00 C ATOM 117 C GLN A 9 -1.056 7.190 3.817 1.00 0.00 C ATOM 118 O GLN A 9 -0.537 8.289 3.839 1.00 0.00 O ATOM 119 CB GLN A 9 -3.198 6.482 4.929 1.00 0.00 C ATOM 120 CG GLN A 9 -3.524 7.641 5.873 1.00 0.00 C ATOM 121 CD GLN A 9 -4.386 7.132 7.030 1.00 0.00 C ATOM 122 OE1 GLN A 9 -5.580 6.966 6.885 1.00 0.00 O ATOM 123 NE2 GLN A 9 -3.825 6.872 8.179 1.00 0.00 N ATOM 0 H GLN A 9 -2.979 5.052 2.976 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.976 8.006 3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.105 5.927 4.691 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.515 5.785 5.414 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.604 8.080 6.258 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.051 8.427 5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.822 7.012 8.300 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.390 6.529 8.956 1.00 0.00 H new ATOM 132 N VAL A 10 -0.338 6.099 3.920 1.00 0.00 N ATOM 133 CA VAL A 10 1.144 6.205 4.066 1.00 0.00 C ATOM 134 C VAL A 10 1.799 6.173 2.678 1.00 0.00 C ATOM 135 O VAL A 10 2.995 6.008 2.541 1.00 0.00 O ATOM 136 CB VAL A 10 1.552 4.982 4.898 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.766 3.773 3.982 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.852 5.288 5.646 1.00 0.00 C ATOM 0 H VAL A 10 -0.710 5.149 3.909 1.00 0.00 H new ATOM 0 HA VAL A 10 1.457 7.132 4.546 1.00 0.00 H new ATOM 0 HB VAL A 10 0.760 4.755 5.612 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.055 2.909 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.841 3.552 3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.554 3.996 3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.144 4.421 6.238 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.639 5.519 4.928 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.700 6.143 6.305 1.00 0.00 H new ATOM 148 N CYS A 11 1.010 6.326 1.650 1.00 0.00 N ATOM 149 CA CYS A 11 1.552 6.305 0.261 1.00 0.00 C ATOM 150 C CYS A 11 2.506 7.483 0.017 1.00 0.00 C ATOM 151 O CYS A 11 3.544 7.315 -0.593 1.00 0.00 O ATOM 152 CB CYS A 11 0.321 6.432 -0.639 1.00 0.00 C ATOM 153 SG CYS A 11 0.461 5.289 -2.035 1.00 0.00 S ATOM 0 H CYS A 11 0.002 6.466 1.714 1.00 0.00 H new ATOM 0 HA CYS A 11 2.125 5.398 0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.582 6.215 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.229 7.455 -1.003 1.00 0.00 H new ATOM 158 N PRO A 12 2.128 8.647 0.490 1.00 0.00 N ATOM 159 CA PRO A 12 2.976 9.847 0.294 1.00 0.00 C ATOM 160 C PRO A 12 4.185 9.821 1.233 1.00 0.00 C ATOM 161 O PRO A 12 4.967 10.751 1.274 1.00 0.00 O ATOM 162 CB PRO A 12 2.044 11.006 0.628 1.00 0.00 C ATOM 163 CG PRO A 12 1.006 10.431 1.539 1.00 0.00 C ATOM 164 CD PRO A 12 0.902 8.955 1.238 1.00 0.00 C ATOM 0 HA PRO A 12 3.387 9.916 -0.713 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.585 11.818 1.113 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.591 11.418 -0.274 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.281 10.591 2.582 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.045 10.922 1.383 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.837 8.367 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.011 8.731 0.651 1.00 0.00 H new ATOM 172 N ARG A 13 4.354 8.765 1.981 1.00 0.00 N ATOM 173 CA ARG A 13 5.521 8.689 2.905 1.00 0.00 C ATOM 174 C ARG A 13 6.751 8.180 2.148 1.00 0.00 C ATOM 175 O ARG A 13 6.695 7.910 0.965 1.00 0.00 O ATOM 176 CB ARG A 13 5.105 7.696 3.990 1.00 0.00 C ATOM 177 CG ARG A 13 3.977 8.299 4.828 1.00 0.00 C ATOM 178 CD ARG A 13 4.557 8.905 6.109 1.00 0.00 C ATOM 179 NE ARG A 13 3.570 8.569 7.171 1.00 0.00 N ATOM 180 CZ ARG A 13 2.679 9.450 7.538 1.00 0.00 C ATOM 181 NH1 ARG A 13 2.970 10.326 8.460 1.00 0.00 N ATOM 182 NH2 ARG A 13 1.498 9.454 6.982 1.00 0.00 N ATOM 0 H ARG A 13 3.736 7.953 1.992 1.00 0.00 H new ATOM 0 HA ARG A 13 5.784 9.659 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.775 6.762 3.536 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.958 7.458 4.626 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.454 9.065 4.255 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.244 7.531 5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.538 8.487 6.335 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.684 9.983 6.014 1.00 0.00 H new ATOM 0 HE ARG A 13 3.590 7.650 7.613 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.893 10.322 8.894 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.274 11.014 8.747 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.271 8.769 6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.802 10.142 7.269 1.00 0.00 H new ATOM 196 N ILE A 14 7.864 8.051 2.817 1.00 0.00 N ATOM 197 CA ILE A 14 9.094 7.564 2.126 1.00 0.00 C ATOM 198 C ILE A 14 8.820 6.239 1.411 1.00 0.00 C ATOM 199 O ILE A 14 7.689 5.821 1.262 1.00 0.00 O ATOM 200 CB ILE A 14 10.130 7.365 3.233 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.562 6.438 4.312 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.480 8.716 3.851 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.477 6.463 5.539 1.00 0.00 C ATOM 0 H ILE A 14 7.976 8.261 3.809 1.00 0.00 H new ATOM 0 HA ILE A 14 9.437 8.269 1.369 1.00 0.00 H new ATOM 0 HB ILE A 14 11.028 6.915 2.810 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.557 6.757 4.588 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.480 5.422 3.927 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.218 8.575 4.640 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.890 9.372 3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.581 9.167 4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.073 5.804 6.307 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.474 6.124 5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.536 7.480 5.928 1.00 0.00 H new ATOM 215 N VAL A 15 9.853 5.579 0.968 1.00 0.00 N ATOM 216 CA VAL A 15 9.663 4.281 0.258 1.00 0.00 C ATOM 217 C VAL A 15 9.469 3.124 1.249 1.00 0.00 C ATOM 218 O VAL A 15 8.623 2.279 1.037 1.00 0.00 O ATOM 219 CB VAL A 15 10.943 4.072 -0.549 1.00 0.00 C ATOM 220 CG1 VAL A 15 10.980 2.633 -1.067 1.00 0.00 C ATOM 221 CG2 VAL A 15 10.962 5.042 -1.733 1.00 0.00 C ATOM 0 H VAL A 15 10.822 5.882 1.066 1.00 0.00 H new ATOM 0 HA VAL A 15 8.773 4.302 -0.371 1.00 0.00 H new ATOM 0 HB VAL A 15 11.811 4.256 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.892 2.477 -1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.962 1.942 -0.224 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.113 2.453 -1.703 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.875 4.894 -2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.097 4.857 -2.369 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.928 6.067 -1.364 1.00 0.00 H new ATOM 231 N PRO A 16 10.260 3.105 2.296 1.00 0.00 N ATOM 232 CA PRO A 16 10.146 2.015 3.291 1.00 0.00 C ATOM 233 C PRO A 16 8.864 2.178 4.111 1.00 0.00 C ATOM 234 O PRO A 16 8.528 1.348 4.931 1.00 0.00 O ATOM 235 CB PRO A 16 11.391 2.179 4.158 1.00 0.00 C ATOM 236 CG PRO A 16 11.778 3.615 4.014 1.00 0.00 C ATOM 237 CD PRO A 16 11.306 4.073 2.657 1.00 0.00 C ATOM 0 HA PRO A 16 10.088 1.024 2.841 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.183 1.929 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.193 1.519 3.826 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.324 4.216 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.858 3.733 4.105 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.913 5.089 2.694 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.119 4.071 1.931 1.00 0.00 H new ATOM 245 N GLU A 17 8.139 3.238 3.880 1.00 0.00 N ATOM 246 CA GLU A 17 6.868 3.449 4.628 1.00 0.00 C ATOM 247 C GLU A 17 5.710 2.830 3.843 1.00 0.00 C ATOM 248 O GLU A 17 4.621 2.655 4.354 1.00 0.00 O ATOM 249 CB GLU A 17 6.708 4.966 4.722 1.00 0.00 C ATOM 250 CG GLU A 17 7.067 5.433 6.135 1.00 0.00 C ATOM 251 CD GLU A 17 5.881 5.190 7.070 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.360 4.086 7.060 1.00 0.00 O ATOM 253 OE2 GLU A 17 5.513 6.111 7.780 1.00 0.00 O ATOM 0 H GLU A 17 8.372 3.967 3.206 1.00 0.00 H new ATOM 0 HA GLU A 17 6.877 2.987 5.615 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.352 5.456 3.992 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.683 5.249 4.484 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.944 4.895 6.495 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.325 6.492 6.125 1.00 0.00 H new ATOM 260 N ARG A 18 5.943 2.494 2.602 1.00 0.00 N ATOM 261 CA ARG A 18 4.865 1.882 1.775 1.00 0.00 C ATOM 262 C ARG A 18 5.178 0.406 1.514 1.00 0.00 C ATOM 263 O ARG A 18 4.310 -0.440 1.572 1.00 0.00 O ATOM 264 CB ARG A 18 4.871 2.675 0.468 1.00 0.00 C ATOM 265 CG ARG A 18 3.432 2.883 -0.006 1.00 0.00 C ATOM 266 CD ARG A 18 3.426 3.187 -1.506 1.00 0.00 C ATOM 267 NE ARG A 18 4.079 4.519 -1.631 1.00 0.00 N ATOM 268 CZ ARG A 18 4.220 5.068 -2.807 1.00 0.00 C ATOM 269 NH1 ARG A 18 3.268 4.963 -3.694 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.311 5.721 -3.097 1.00 0.00 N ATOM 0 H ARG A 18 6.836 2.618 2.125 1.00 0.00 H new ATOM 0 HA ARG A 18 3.893 1.918 2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.360 3.638 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.442 2.141 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.839 1.991 0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.972 3.704 0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.971 2.426 -2.065 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.410 3.207 -1.901 1.00 0.00 H new ATOM 0 HE ARG A 18 4.416 5.002 -0.798 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.415 4.452 -3.468 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.378 5.392 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.055 5.803 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.420 6.149 -4.016 1.00 0.00 H new ATOM 284 N HIS A 19 6.412 0.087 1.230 1.00 0.00 N ATOM 285 CA HIS A 19 6.768 -1.339 0.975 1.00 0.00 C ATOM 286 C HIS A 19 6.369 -2.197 2.178 1.00 0.00 C ATOM 287 O HIS A 19 6.020 -3.353 2.043 1.00 0.00 O ATOM 288 CB HIS A 19 8.286 -1.341 0.795 1.00 0.00 C ATOM 289 CG HIS A 19 8.646 -2.106 -0.448 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.898 -3.182 -0.899 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.675 -1.962 -1.345 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.482 -3.641 -2.021 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.570 -2.932 -2.338 1.00 0.00 N ATOM 0 H HIS A 19 7.186 0.748 1.164 1.00 0.00 H new ATOM 0 HA HIS A 19 6.256 -1.748 0.104 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.655 -0.318 0.724 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.765 -1.793 1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 19 10.449 -1.210 -1.289 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.116 -4.480 -2.595 1.00 0.00 H new ATOM 0 HE2 HIS A 19 10.190 -3.072 -3.136 1.00 0.00 H new ATOM 301 N GLU A 20 6.412 -1.636 3.356 1.00 0.00 N ATOM 302 CA GLU A 20 6.029 -2.413 4.569 1.00 0.00 C ATOM 303 C GLU A 20 4.515 -2.338 4.777 1.00 0.00 C ATOM 304 O GLU A 20 3.929 -3.153 5.462 1.00 0.00 O ATOM 305 CB GLU A 20 6.769 -1.736 5.726 1.00 0.00 C ATOM 306 CG GLU A 20 6.134 -2.152 7.056 1.00 0.00 C ATOM 307 CD GLU A 20 7.058 -1.754 8.208 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.621 -0.673 8.145 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.187 -2.536 9.135 1.00 0.00 O ATOM 0 H GLU A 20 6.696 -0.672 3.531 1.00 0.00 H new ATOM 0 HA GLU A 20 6.289 -3.468 4.488 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.822 -2.016 5.711 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.726 -0.653 5.614 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.162 -1.673 7.173 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.962 -3.228 7.068 1.00 0.00 H new ATOM 316 N CYS A 21 3.877 -1.365 4.186 1.00 0.00 N ATOM 317 CA CYS A 21 2.401 -1.234 4.342 1.00 0.00 C ATOM 318 C CYS A 21 1.706 -2.500 3.835 1.00 0.00 C ATOM 319 O CYS A 21 0.784 -3.002 4.448 1.00 0.00 O ATOM 320 CB CYS A 21 2.018 -0.031 3.479 1.00 0.00 C ATOM 321 SG CYS A 21 0.218 0.049 3.325 1.00 0.00 S ATOM 0 H CYS A 21 4.315 -0.654 3.601 1.00 0.00 H new ATOM 0 HA CYS A 21 2.104 -1.101 5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.397 0.887 3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.475 -0.117 2.493 1.00 0.00 H new ATOM 326 N CYS A 22 2.141 -3.021 2.721 1.00 0.00 N ATOM 327 CA CYS A 22 1.506 -4.255 2.178 1.00 0.00 C ATOM 328 C CYS A 22 1.999 -5.481 2.951 1.00 0.00 C ATOM 329 O CYS A 22 1.249 -6.396 3.229 1.00 0.00 O ATOM 330 CB CYS A 22 1.953 -4.321 0.716 1.00 0.00 C ATOM 331 SG CYS A 22 0.677 -3.584 -0.336 1.00 0.00 S ATOM 0 H CYS A 22 2.908 -2.646 2.163 1.00 0.00 H new ATOM 0 HA CYS A 22 0.420 -4.238 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.897 -3.790 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.128 -5.357 0.424 1.00 0.00 H new ATOM 336 N ARG A 23 3.255 -5.504 3.304 1.00 0.00 N ATOM 337 CA ARG A 23 3.796 -6.668 4.065 1.00 0.00 C ATOM 338 C ARG A 23 3.156 -6.733 5.454 1.00 0.00 C ATOM 339 O ARG A 23 3.144 -7.764 6.096 1.00 0.00 O ATOM 340 CB ARG A 23 5.297 -6.404 4.177 1.00 0.00 C ATOM 341 CG ARG A 23 6.056 -7.358 3.253 1.00 0.00 C ATOM 342 CD ARG A 23 7.256 -7.945 3.999 1.00 0.00 C ATOM 343 NE ARG A 23 8.332 -8.049 2.974 1.00 0.00 N ATOM 344 CZ ARG A 23 9.195 -9.027 3.032 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.814 -9.286 4.151 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.439 -9.745 1.970 1.00 0.00 N ATOM 0 H ARG A 23 3.931 -4.768 3.099 1.00 0.00 H new ATOM 0 HA ARG A 23 3.586 -7.618 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.516 -5.371 3.908 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.625 -6.542 5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.396 -8.158 2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.392 -6.828 2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.559 -7.303 4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.019 -8.921 4.423 1.00 0.00 H new ATOM 0 HE ARG A 23 8.394 -7.357 2.227 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.624 -8.724 4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.488 -10.050 4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.956 -9.542 1.095 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.113 -10.509 2.015 1.00 0.00 H new ATOM 360 N ALA A 24 2.623 -5.636 5.922 1.00 0.00 N ATOM 361 CA ALA A 24 1.983 -5.631 7.268 1.00 0.00 C ATOM 362 C ALA A 24 0.527 -6.091 7.163 1.00 0.00 C ATOM 363 O ALA A 24 -0.087 -6.472 8.140 1.00 0.00 O ATOM 364 CB ALA A 24 2.052 -4.176 7.734 1.00 0.00 C ATOM 0 H ALA A 24 2.604 -4.743 5.429 1.00 0.00 H new ATOM 0 HA ALA A 24 2.480 -6.307 7.964 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.599 -4.088 8.722 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.094 -3.859 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.512 -3.542 7.030 1.00 0.00 H new ATOM 370 N HIS A 25 -0.030 -6.058 5.984 1.00 0.00 N ATOM 371 CA HIS A 25 -1.447 -6.491 5.815 1.00 0.00 C ATOM 372 C HIS A 25 -1.509 -7.800 5.021 1.00 0.00 C ATOM 373 O HIS A 25 -2.417 -8.025 4.246 1.00 0.00 O ATOM 374 CB HIS A 25 -2.116 -5.360 5.033 1.00 0.00 C ATOM 375 CG HIS A 25 -2.603 -4.307 5.991 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.732 -3.493 6.700 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.866 -3.922 6.367 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.477 -2.668 7.459 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.785 -2.887 7.293 1.00 0.00 N ATOM 0 H HIS A 25 0.434 -5.750 5.130 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.939 -6.674 6.770 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.409 -4.925 4.326 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.950 -5.750 4.450 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.784 -4.357 5.999 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.068 -1.920 8.122 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.558 -2.400 7.747 1.00 0.00 H new ATOM 387 N GLY A 26 -0.548 -8.664 5.208 1.00 0.00 N ATOM 388 CA GLY A 26 -0.554 -9.955 4.463 1.00 0.00 C ATOM 389 C GLY A 26 -0.813 -9.688 2.979 1.00 0.00 C ATOM 390 O GLY A 26 -1.760 -10.187 2.405 1.00 0.00 O ATOM 0 H GLY A 26 0.239 -8.532 5.843 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.401 -10.465 4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.323 -10.615 4.864 1.00 0.00 H new ATOM 394 N ARG A 27 0.022 -8.902 2.354 1.00 0.00 N ATOM 395 CA ARG A 27 -0.179 -8.601 0.907 1.00 0.00 C ATOM 396 C ARG A 27 1.024 -9.088 0.092 1.00 0.00 C ATOM 397 O ARG A 27 1.696 -10.030 0.464 1.00 0.00 O ATOM 398 CB ARG A 27 -0.294 -7.078 0.834 1.00 0.00 C ATOM 399 CG ARG A 27 -1.587 -6.697 0.109 1.00 0.00 C ATOM 400 CD ARG A 27 -2.774 -7.391 0.778 1.00 0.00 C ATOM 401 NE ARG A 27 -3.226 -8.416 -0.205 1.00 0.00 N ATOM 402 CZ ARG A 27 -3.778 -9.521 0.212 1.00 0.00 C ATOM 403 NH1 ARG A 27 -4.667 -9.488 1.167 1.00 0.00 N ATOM 404 NH2 ARG A 27 -3.441 -10.662 -0.326 1.00 0.00 N ATOM 0 H ARG A 27 0.833 -8.456 2.782 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.060 -9.098 0.500 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.289 -6.654 1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.566 -6.663 0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.724 -5.616 0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.527 -6.988 -0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.481 -7.851 1.722 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.570 -6.682 1.003 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.103 -8.253 -1.204 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.931 -8.597 1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.098 -10.353 1.492 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.746 -10.689 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.873 -11.527 -0.000 1.00 0.00 H new ATOM 418 N SER A 28 1.298 -8.453 -1.015 1.00 0.00 N ATOM 419 CA SER A 28 2.457 -8.880 -1.853 1.00 0.00 C ATOM 420 C SER A 28 3.489 -7.752 -1.945 1.00 0.00 C ATOM 421 O SER A 28 4.421 -7.687 -1.170 1.00 0.00 O ATOM 422 CB SER A 28 1.862 -9.173 -3.229 1.00 0.00 C ATOM 423 OG SER A 28 0.742 -8.326 -3.445 1.00 0.00 O ATOM 0 H SER A 28 0.771 -7.658 -1.376 1.00 0.00 H new ATOM 0 HA SER A 28 2.970 -9.747 -1.436 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.611 -9.010 -4.004 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.560 -10.218 -3.292 1.00 0.00 H new ATOM 0 HG SER A 28 0.358 -8.510 -4.328 1.00 0.00 H new ATOM 429 N GLY A 29 3.328 -6.865 -2.889 1.00 0.00 N ATOM 430 CA GLY A 29 4.300 -5.744 -3.031 1.00 0.00 C ATOM 431 C GLY A 29 3.562 -4.480 -3.478 1.00 0.00 C ATOM 432 O GLY A 29 2.716 -4.518 -4.348 1.00 0.00 O ATOM 0 H GLY A 29 2.566 -6.868 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.806 -5.566 -2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.069 -6.005 -3.758 1.00 0.00 H new ATOM 436 N TYR A 30 3.876 -3.359 -2.888 1.00 0.00 N ATOM 437 CA TYR A 30 3.191 -2.093 -3.277 1.00 0.00 C ATOM 438 C TYR A 30 3.076 -1.999 -4.803 1.00 0.00 C ATOM 439 O TYR A 30 4.061 -2.045 -5.512 1.00 0.00 O ATOM 440 CB TYR A 30 4.085 -0.976 -2.734 1.00 0.00 C ATOM 441 CG TYR A 30 5.330 -0.865 -3.581 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.337 -1.832 -3.480 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.477 0.208 -4.470 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.491 -1.726 -4.266 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.630 0.313 -5.256 1.00 0.00 C ATOM 446 CZ TYR A 30 7.638 -0.654 -5.154 1.00 0.00 C ATOM 447 OH TYR A 30 8.775 -0.550 -5.929 1.00 0.00 O ATOM 0 H TYR A 30 4.577 -3.265 -2.153 1.00 0.00 H new ATOM 0 HA TYR A 30 2.178 -2.033 -2.880 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.544 -0.029 -2.739 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.355 -1.184 -1.699 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.224 -2.660 -2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.700 0.954 -4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.268 -2.472 -4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.743 1.140 -5.941 1.00 0.00 H new ATOM 0 HH TYR A 30 8.716 0.251 -6.491 1.00 0.00 H new ATOM 457 N ALA A 31 1.882 -1.864 -5.312 1.00 0.00 N ATOM 458 CA ALA A 31 1.710 -1.764 -6.790 1.00 0.00 C ATOM 459 C ALA A 31 1.616 -0.304 -7.216 1.00 0.00 C ATOM 460 O ALA A 31 2.393 0.177 -8.016 1.00 0.00 O ATOM 461 CB ALA A 31 0.387 -2.464 -7.098 1.00 0.00 C ATOM 0 H ALA A 31 1.019 -1.819 -4.770 1.00 0.00 H new ATOM 0 HA ALA A 31 2.551 -2.213 -7.318 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.197 -2.428 -8.171 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.441 -3.503 -6.774 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.423 -1.961 -6.569 1.00 0.00 H new ATOM 467 N TYR A 32 0.644 0.397 -6.706 1.00 0.00 N ATOM 468 CA TYR A 32 0.468 1.817 -7.102 1.00 0.00 C ATOM 469 C TYR A 32 -0.707 2.437 -6.341 1.00 0.00 C ATOM 470 O TYR A 32 -1.646 1.760 -5.975 1.00 0.00 O ATOM 471 CB TYR A 32 0.158 1.752 -8.600 1.00 0.00 C ATOM 472 CG TYR A 32 -0.805 0.613 -8.866 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.174 0.788 -8.633 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.329 -0.618 -9.342 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.068 -0.261 -8.877 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.224 -1.666 -9.586 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.593 -1.487 -9.354 1.00 0.00 C ATOM 478 OH TYR A 32 -3.474 -2.522 -9.596 1.00 0.00 O ATOM 0 H TYR A 32 -0.036 0.046 -6.032 1.00 0.00 H new ATOM 0 HA TYR A 32 1.343 2.428 -6.881 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.275 2.695 -8.934 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.077 1.605 -9.167 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.541 1.734 -8.264 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.727 -0.757 -9.520 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.124 -0.124 -8.697 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.858 -2.613 -9.954 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.980 -3.302 -9.925 1.00 0.00 H new ATOM 488 N CYS A 33 -0.668 3.720 -6.108 1.00 0.00 N ATOM 489 CA CYS A 33 -1.792 4.376 -5.382 1.00 0.00 C ATOM 490 C CYS A 33 -2.809 4.920 -6.388 1.00 0.00 C ATOM 491 O CYS A 33 -2.522 5.820 -7.151 1.00 0.00 O ATOM 492 CB CYS A 33 -1.148 5.517 -4.594 1.00 0.00 C ATOM 493 SG CYS A 33 -1.399 5.243 -2.823 1.00 0.00 S ATOM 0 H CYS A 33 0.091 4.341 -6.388 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.324 3.687 -4.727 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.082 5.571 -4.817 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.585 6.470 -4.891 1.00 0.00 H new ATOM 498 N SER A 34 -3.991 4.372 -6.399 1.00 0.00 N ATOM 499 CA SER A 34 -5.025 4.849 -7.362 1.00 0.00 C ATOM 500 C SER A 34 -6.063 5.714 -6.642 1.00 0.00 C ATOM 501 O SER A 34 -6.188 5.674 -5.434 1.00 0.00 O ATOM 502 CB SER A 34 -5.668 3.575 -7.912 1.00 0.00 C ATOM 503 OG SER A 34 -6.960 3.413 -7.339 1.00 0.00 O ATOM 0 H SER A 34 -4.287 3.614 -5.784 1.00 0.00 H new ATOM 0 HA SER A 34 -4.601 5.465 -8.155 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.744 3.632 -8.998 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.045 2.711 -7.681 1.00 0.00 H new ATOM 0 HG SER A 34 -7.049 2.504 -6.985 1.00 0.00 H new ATOM 509 N GLY A 35 -6.809 6.493 -7.377 1.00 0.00 N ATOM 510 CA GLY A 35 -7.839 7.358 -6.735 1.00 0.00 C ATOM 511 C GLY A 35 -8.855 6.482 -6.001 1.00 0.00 C ATOM 512 O GLY A 35 -9.482 5.619 -6.585 1.00 0.00 O ATOM 0 H GLY A 35 -6.750 6.568 -8.393 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.366 8.048 -6.036 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.342 7.963 -7.489 1.00 0.00 H new ATOM 516 N GLY A 36 -9.024 6.693 -4.725 1.00 0.00 N ATOM 517 CA GLY A 36 -10.000 5.871 -3.956 1.00 0.00 C ATOM 518 C GLY A 36 -9.256 5.018 -2.928 1.00 0.00 C ATOM 519 O GLY A 36 -9.796 4.657 -1.902 1.00 0.00 O ATOM 0 H GLY A 36 -8.528 7.399 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.720 6.518 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.565 5.231 -4.634 1.00 0.00 H new ATOM 523 N GLY A 37 -8.020 4.691 -3.192 1.00 0.00 N ATOM 524 CA GLY A 37 -7.247 3.862 -2.223 1.00 0.00 C ATOM 525 C GLY A 37 -5.976 3.340 -2.894 1.00 0.00 C ATOM 526 O GLY A 37 -5.749 3.556 -4.068 1.00 0.00 O ATOM 0 H GLY A 37 -7.513 4.961 -4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.990 4.455 -1.346 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.856 3.027 -1.876 1.00 0.00 H new ATOM 530 N MET A 38 -5.144 2.652 -2.159 1.00 0.00 N ATOM 531 CA MET A 38 -3.889 2.116 -2.759 1.00 0.00 C ATOM 532 C MET A 38 -4.111 0.683 -3.244 1.00 0.00 C ATOM 533 O MET A 38 -5.080 0.042 -2.890 1.00 0.00 O ATOM 534 CB MET A 38 -2.861 2.146 -1.628 1.00 0.00 C ATOM 535 CG MET A 38 -1.452 2.207 -2.221 1.00 0.00 C ATOM 536 SD MET A 38 -0.813 0.527 -2.432 1.00 0.00 S ATOM 537 CE MET A 38 0.890 0.869 -1.927 1.00 0.00 C ATOM 0 H MET A 38 -5.279 2.438 -1.171 1.00 0.00 H new ATOM 0 HA MET A 38 -3.561 2.698 -3.620 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.035 3.010 -0.987 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.966 1.259 -1.003 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.472 2.723 -3.181 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.794 2.778 -1.566 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.367 -0.057 -1.606 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.442 1.289 -2.768 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.889 1.582 -1.102 1.00 0.00 H new ATOM 547 N TYR A 39 -3.223 0.173 -4.053 1.00 0.00 N ATOM 548 CA TYR A 39 -3.395 -1.218 -4.557 1.00 0.00 C ATOM 549 C TYR A 39 -2.057 -1.962 -4.541 1.00 0.00 C ATOM 550 O TYR A 39 -1.016 -1.400 -4.817 1.00 0.00 O ATOM 551 CB TYR A 39 -3.906 -1.056 -5.988 1.00 0.00 C ATOM 552 CG TYR A 39 -5.311 -0.505 -5.954 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.525 0.848 -5.666 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.399 -1.348 -6.206 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.828 1.358 -5.630 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.703 -0.838 -6.171 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.917 0.515 -5.883 1.00 0.00 C ATOM 558 OH TYR A 39 -9.202 1.019 -5.848 1.00 0.00 O ATOM 0 H TYR A 39 -2.389 0.657 -4.385 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.082 -1.799 -3.941 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.253 -0.385 -6.546 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.892 -2.017 -6.503 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.685 1.498 -5.472 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.233 -2.392 -6.428 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.993 2.402 -5.407 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.543 -1.488 -6.366 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.840 0.302 -6.047 1.00 0.00 H new ATOM 568 N CYS A 40 -2.081 -3.227 -4.219 1.00 0.00 N ATOM 569 CA CYS A 40 -0.815 -4.014 -4.184 1.00 0.00 C ATOM 570 C CYS A 40 -0.849 -5.112 -5.253 1.00 0.00 C ATOM 571 O CYS A 40 -1.774 -5.202 -6.033 1.00 0.00 O ATOM 572 CB CYS A 40 -0.766 -4.627 -2.784 1.00 0.00 C ATOM 573 SG CYS A 40 0.914 -4.495 -2.123 1.00 0.00 S ATOM 0 H CYS A 40 -2.923 -3.750 -3.979 1.00 0.00 H new ATOM 0 HA CYS A 40 0.061 -3.399 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.468 -4.114 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.071 -5.673 -2.823 1.00 0.00 H new