USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 THR OG1 : rot -29:sc= 0.0578 USER MOD Single : A 12 GLN : amide:sc= -0.353 X(o=-0.35,f=-0.77) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.09 K(o=-1.1,f=-2.6!) USER MOD Single : A 21 ASN : amide:sc= 0.732 K(o=0.73,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.81 K(o=-3.8,f=-6.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00427 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0231 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 45 GLN : amide:sc= -0.259 K(o=-0.26,f=-1.1) USER MOD Single : A 46 THR OG1 : rot 75:sc= 0.0107 USER MOD Single : A 47 GLN : amide:sc= 0.101 X(o=0.1,f=-0.0022) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0254) USER MOD Single : A 52 GLN : amide:sc= -0.0364 X(o=-0.036,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.483 3.668 0.179 1.00 0.00 N ATOM 95 CA THR A 9 -11.988 4.946 0.666 1.00 0.00 C ATOM 96 C THR A 9 -10.842 5.865 1.077 1.00 0.00 C ATOM 97 O THR A 9 -9.729 5.407 1.336 1.00 0.00 O ATOM 98 CB THR A 9 -12.932 4.728 1.849 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.256 4.093 2.920 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.139 3.883 1.504 1.00 0.00 C ATOM 0 HA THR A 9 -12.538 5.423 -0.145 1.00 0.00 H new ATOM 0 HB THR A 9 -13.274 5.723 2.132 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.537 3.529 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 9 -14.767 3.767 2.388 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.710 4.370 0.714 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.810 2.902 1.162 1.00 0.00 H new ATOM 108 N GLU A 10 -11.122 7.163 1.135 1.00 0.00 N ATOM 109 CA GLU A 10 -10.115 8.146 1.515 1.00 0.00 C ATOM 110 C GLU A 10 -9.592 7.873 2.922 1.00 0.00 C ATOM 111 O GLU A 10 -8.432 8.152 3.229 1.00 0.00 O ATOM 112 CB GLU A 10 -10.698 9.559 1.439 1.00 0.00 C ATOM 113 CG GLU A 10 -9.751 10.576 0.823 1.00 0.00 C ATOM 114 CD GLU A 10 -9.267 11.607 1.823 1.00 0.00 C ATOM 115 OE1 GLU A 10 -10.035 12.544 2.129 1.00 0.00 O ATOM 116 OE2 GLU A 10 -8.121 11.478 2.301 1.00 0.00 O ATOM 0 H GLU A 10 -12.038 7.558 0.924 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.282 8.066 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.618 9.532 0.856 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.966 9.887 2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.892 10.056 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.255 11.083 -0.000 1.00 0.00 H new ATOM 123 N ASP A 11 -10.452 7.324 3.772 1.00 0.00 N ATOM 124 CA ASP A 11 -10.077 7.012 5.147 1.00 0.00 C ATOM 125 C ASP A 11 -9.077 5.860 5.190 1.00 0.00 C ATOM 126 O ASP A 11 -8.227 5.796 6.077 1.00 0.00 O ATOM 127 CB ASP A 11 -11.317 6.659 5.969 1.00 0.00 C ATOM 128 CG ASP A 11 -12.404 7.708 5.858 1.00 0.00 C ATOM 129 OD1 ASP A 11 -12.953 7.880 4.749 1.00 0.00 O ATOM 130 OD2 ASP A 11 -12.708 8.360 6.879 1.00 0.00 O ATOM 0 H ASP A 11 -11.415 7.085 3.533 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.605 7.895 5.578 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.709 5.698 5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.034 6.542 7.015 1.00 0.00 H new ATOM 135 N GLN A 12 -9.187 4.952 4.226 1.00 0.00 N ATOM 136 CA GLN A 12 -8.294 3.802 4.154 1.00 0.00 C ATOM 137 C GLN A 12 -6.902 4.223 3.691 1.00 0.00 C ATOM 138 O GLN A 12 -5.897 3.858 4.302 1.00 0.00 O ATOM 139 CB GLN A 12 -8.862 2.746 3.204 1.00 0.00 C ATOM 140 CG GLN A 12 -9.786 1.750 3.884 1.00 0.00 C ATOM 141 CD GLN A 12 -10.578 0.919 2.894 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.157 0.724 1.754 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.733 0.427 3.325 1.00 0.00 N ATOM 0 H GLN A 12 -9.886 4.990 3.484 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.212 3.374 5.153 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.406 3.246 2.403 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.037 2.205 2.740 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.197 1.088 4.519 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.475 2.286 4.536 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.043 0.614 4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.311 -0.138 2.703 1.00 0.00 H new ATOM 152 N VAL A 13 -6.852 4.992 2.609 1.00 0.00 N ATOM 153 CA VAL A 13 -5.584 5.463 2.063 1.00 0.00 C ATOM 154 C VAL A 13 -4.906 6.439 3.017 1.00 0.00 C ATOM 155 O VAL A 13 -3.678 6.491 3.098 1.00 0.00 O ATOM 156 CB VAL A 13 -5.781 6.147 0.697 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.437 6.483 0.067 1.00 0.00 C ATOM 158 CG2 VAL A 13 -6.607 5.268 -0.231 1.00 0.00 C ATOM 0 H VAL A 13 -7.675 5.303 2.092 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.949 4.587 1.932 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.325 7.078 0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.598 6.965 -0.897 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.886 7.157 0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.863 5.567 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.734 5.770 -1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.095 4.318 -0.384 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.585 5.085 0.215 1.00 0.00 H new ATOM 168 N GLU A 14 -5.711 7.212 3.738 1.00 0.00 N ATOM 169 CA GLU A 14 -5.187 8.187 4.687 1.00 0.00 C ATOM 170 C GLU A 14 -4.348 7.504 5.763 1.00 0.00 C ATOM 171 O GLU A 14 -3.319 8.029 6.188 1.00 0.00 O ATOM 172 CB GLU A 14 -6.335 8.964 5.336 1.00 0.00 C ATOM 173 CG GLU A 14 -6.683 10.254 4.611 1.00 0.00 C ATOM 174 CD GLU A 14 -7.047 11.377 5.562 1.00 0.00 C ATOM 175 OE1 GLU A 14 -6.248 11.659 6.480 1.00 0.00 O ATOM 176 OE2 GLU A 14 -8.130 11.974 5.389 1.00 0.00 O ATOM 0 H GLU A 14 -6.729 7.182 3.683 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.548 8.882 4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.219 8.327 5.372 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.068 9.197 6.367 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.836 10.562 3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.517 10.072 3.933 1.00 0.00 H new ATOM 183 N ILE A 15 -4.796 6.331 6.198 1.00 0.00 N ATOM 184 CA ILE A 15 -4.088 5.576 7.224 1.00 0.00 C ATOM 185 C ILE A 15 -3.050 4.645 6.605 1.00 0.00 C ATOM 186 O ILE A 15 -2.008 4.375 7.203 1.00 0.00 O ATOM 187 CB ILE A 15 -5.061 4.742 8.079 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.227 5.609 8.557 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.332 4.125 9.264 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.410 4.810 9.057 1.00 0.00 C ATOM 0 H ILE A 15 -5.646 5.883 5.856 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.586 6.304 7.861 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.461 3.936 7.464 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.878 6.264 9.355 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.552 6.250 7.738 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.034 3.539 9.858 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.533 3.477 8.903 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.906 4.916 9.881 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.198 5.490 9.379 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.785 4.174 8.255 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.100 4.189 9.898 1.00 0.00 H new ATOM 202 N LEU A 16 -3.342 4.158 5.404 1.00 0.00 N ATOM 203 CA LEU A 16 -2.434 3.257 4.702 1.00 0.00 C ATOM 204 C LEU A 16 -1.148 3.976 4.309 1.00 0.00 C ATOM 205 O LEU A 16 -0.053 3.428 4.443 1.00 0.00 O ATOM 206 CB LEU A 16 -3.114 2.684 3.457 1.00 0.00 C ATOM 207 CG LEU A 16 -3.994 1.459 3.704 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.841 1.154 2.480 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.138 0.257 4.076 1.00 0.00 C ATOM 0 H LEU A 16 -4.200 4.372 4.896 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.179 2.440 5.377 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.724 3.465 3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.345 2.419 2.731 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.663 1.677 4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.461 0.279 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.480 2.009 2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.191 0.956 1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.780 -0.607 4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.445 0.038 3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.575 0.478 4.983 1.00 0.00 H new ATOM 221 N GLU A 17 -1.286 5.205 3.822 1.00 0.00 N ATOM 222 CA GLU A 17 -0.134 5.997 3.410 1.00 0.00 C ATOM 223 C GLU A 17 0.577 6.597 4.619 1.00 0.00 C ATOM 224 O GLU A 17 1.790 6.798 4.601 1.00 0.00 O ATOM 225 CB GLU A 17 -0.571 7.111 2.454 1.00 0.00 C ATOM 226 CG GLU A 17 -0.292 6.801 0.992 1.00 0.00 C ATOM 227 CD GLU A 17 -0.448 8.016 0.099 1.00 0.00 C ATOM 228 OE1 GLU A 17 0.440 8.895 0.132 1.00 0.00 O ATOM 229 OE2 GLU A 17 -1.457 8.090 -0.633 1.00 0.00 O ATOM 0 H GLU A 17 -2.184 5.673 3.703 1.00 0.00 H new ATOM 0 HA GLU A 17 0.563 5.337 2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.639 7.290 2.582 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.058 8.034 2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.721 6.410 0.894 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.970 6.017 0.655 1.00 0.00 H new ATOM 236 N TYR A 18 -0.188 6.880 5.668 1.00 0.00 N ATOM 237 CA TYR A 18 0.369 7.457 6.886 1.00 0.00 C ATOM 238 C TYR A 18 1.354 6.495 7.542 1.00 0.00 C ATOM 239 O TYR A 18 2.369 6.914 8.097 1.00 0.00 O ATOM 240 CB TYR A 18 -0.750 7.806 7.868 1.00 0.00 C ATOM 241 CG TYR A 18 -0.259 8.485 9.127 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.207 7.741 10.204 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.260 9.870 9.238 1.00 0.00 C ATOM 244 CE1 TYR A 18 0.657 8.357 11.355 1.00 0.00 C ATOM 245 CE2 TYR A 18 0.189 10.494 10.387 1.00 0.00 C ATOM 246 CZ TYR A 18 0.646 9.733 11.442 1.00 0.00 C ATOM 247 OH TYR A 18 1.093 10.350 12.588 1.00 0.00 O ATOM 0 H TYR A 18 -1.195 6.719 5.699 1.00 0.00 H new ATOM 0 HA TYR A 18 0.903 8.368 6.615 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.469 8.457 7.371 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.281 6.894 8.140 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.217 6.663 10.140 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.617 10.469 8.413 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.016 7.764 12.183 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.182 11.572 10.458 1.00 0.00 H new ATOM 0 HH TYR A 18 1.020 11.322 12.486 1.00 0.00 H new ATOM 257 N ASN A 19 1.049 5.203 7.474 1.00 0.00 N ATOM 258 CA ASN A 19 1.912 4.184 8.062 1.00 0.00 C ATOM 259 C ASN A 19 2.905 3.642 7.036 1.00 0.00 C ATOM 260 O ASN A 19 3.484 2.572 7.228 1.00 0.00 O ATOM 261 CB ASN A 19 1.071 3.039 8.626 1.00 0.00 C ATOM 262 CG ASN A 19 0.431 3.392 9.954 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.923 3.009 11.015 1.00 0.00 O ATOM 264 ND2 ASN A 19 -0.675 4.126 9.902 1.00 0.00 N ATOM 0 H ASN A 19 0.213 4.837 7.019 1.00 0.00 H new ATOM 0 HA ASN A 19 2.475 4.649 8.871 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.293 2.776 7.909 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.700 2.158 8.752 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.151 4.394 10.764 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.049 4.422 9.000 1.00 0.00 H new ATOM 271 N PHE A 20 3.099 4.380 5.946 1.00 0.00 N ATOM 272 CA PHE A 20 4.021 3.963 4.896 1.00 0.00 C ATOM 273 C PHE A 20 5.076 5.035 4.617 1.00 0.00 C ATOM 274 O PHE A 20 6.148 4.735 4.093 1.00 0.00 O ATOM 275 CB PHE A 20 3.252 3.646 3.613 1.00 0.00 C ATOM 276 CG PHE A 20 4.109 3.050 2.532 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.597 1.759 2.649 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.427 3.783 1.399 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.385 1.208 1.657 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.216 3.238 0.403 1.00 0.00 C ATOM 281 CZ PHE A 20 5.695 1.948 0.533 1.00 0.00 C ATOM 0 H PHE A 20 2.630 5.268 5.768 1.00 0.00 H new ATOM 0 HA PHE A 20 4.534 3.066 5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.442 2.955 3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.793 4.561 3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.359 1.176 3.526 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.054 4.791 1.293 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.758 0.200 1.760 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.458 3.819 -0.475 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.311 1.519 -0.244 1.00 0.00 H new ATOM 291 N ASN A 21 4.766 6.283 4.960 1.00 0.00 N ATOM 292 CA ASN A 21 5.694 7.386 4.732 1.00 0.00 C ATOM 293 C ASN A 21 6.143 8.027 6.044 1.00 0.00 C ATOM 294 O ASN A 21 7.208 8.637 6.111 1.00 0.00 O ATOM 295 CB ASN A 21 5.045 8.443 3.835 1.00 0.00 C ATOM 296 CG ASN A 21 4.720 7.910 2.453 1.00 0.00 C ATOM 297 OD1 ASN A 21 5.466 8.129 1.499 1.00 0.00 O ATOM 298 ND2 ASN A 21 3.601 7.204 2.339 1.00 0.00 N ATOM 0 H ASN A 21 3.884 6.554 5.395 1.00 0.00 H new ATOM 0 HA ASN A 21 6.576 6.978 4.238 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.131 8.803 4.306 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.715 9.298 3.743 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.331 6.819 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.012 7.047 3.157 1.00 0.00 H new ATOM 305 N LYS A 22 5.324 7.893 7.085 1.00 0.00 N ATOM 306 CA LYS A 22 5.648 8.474 8.385 1.00 0.00 C ATOM 307 C LYS A 22 6.166 7.415 9.355 1.00 0.00 C ATOM 308 O LYS A 22 7.106 7.662 10.112 1.00 0.00 O ATOM 309 CB LYS A 22 4.420 9.166 8.980 1.00 0.00 C ATOM 310 CG LYS A 22 3.908 10.325 8.141 1.00 0.00 C ATOM 311 CD LYS A 22 2.805 9.883 7.193 1.00 0.00 C ATOM 312 CE LYS A 22 2.712 10.799 5.984 1.00 0.00 C ATOM 313 NZ LYS A 22 1.304 10.991 5.539 1.00 0.00 N ATOM 0 H LYS A 22 4.437 7.391 7.054 1.00 0.00 H new ATOM 0 HA LYS A 22 6.437 9.210 8.231 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.622 8.433 9.098 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.667 9.531 9.977 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.533 11.111 8.796 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.731 10.753 7.569 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.994 8.861 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.851 9.876 7.720 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.151 11.767 6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.297 10.380 5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.284 11.622 4.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.893 10.071 5.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.751 11.414 6.311 1.00 0.00 H new ATOM 327 N VAL A 23 5.546 6.239 9.336 1.00 0.00 N ATOM 328 CA VAL A 23 5.949 5.153 10.222 1.00 0.00 C ATOM 329 C VAL A 23 7.092 4.341 9.621 1.00 0.00 C ATOM 330 O VAL A 23 8.228 4.412 10.089 1.00 0.00 O ATOM 331 CB VAL A 23 4.766 4.215 10.534 1.00 0.00 C ATOM 332 CG1 VAL A 23 5.177 3.146 11.536 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.579 5.011 11.053 1.00 0.00 C ATOM 0 H VAL A 23 4.765 6.014 8.719 1.00 0.00 H new ATOM 0 HA VAL A 23 6.291 5.613 11.149 1.00 0.00 H new ATOM 0 HB VAL A 23 4.469 3.718 9.611 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.328 2.495 11.742 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.995 2.556 11.123 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.503 3.621 12.461 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.753 4.333 11.268 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.864 5.537 11.964 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.268 5.734 10.299 1.00 0.00 H new ATOM 343 N ASN A 24 6.787 3.568 8.584 1.00 0.00 N ATOM 344 CA ASN A 24 7.795 2.744 7.926 1.00 0.00 C ATOM 345 C ASN A 24 7.245 2.125 6.646 1.00 0.00 C ATOM 346 O ASN A 24 6.033 2.029 6.462 1.00 0.00 O ATOM 347 CB ASN A 24 8.279 1.643 8.871 1.00 0.00 C ATOM 348 CG ASN A 24 7.134 0.929 9.560 1.00 0.00 C ATOM 349 OD1 ASN A 24 5.975 1.067 9.169 1.00 0.00 O ATOM 350 ND2 ASN A 24 7.453 0.159 10.594 1.00 0.00 N ATOM 0 H ASN A 24 5.853 3.495 8.182 1.00 0.00 H new ATOM 0 HA ASN A 24 8.636 3.386 7.664 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.869 0.919 8.309 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.938 2.077 9.623 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.724 -0.346 11.098 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.427 0.073 10.885 1.00 0.00 H new ATOM 357 N LYS A 25 8.147 1.708 5.763 1.00 0.00 N ATOM 358 CA LYS A 25 7.754 1.099 4.498 1.00 0.00 C ATOM 359 C LYS A 25 7.646 -0.417 4.630 1.00 0.00 C ATOM 360 O LYS A 25 6.740 -1.036 4.072 1.00 0.00 O ATOM 361 CB LYS A 25 8.762 1.454 3.403 1.00 0.00 C ATOM 362 CG LYS A 25 8.683 2.903 2.950 1.00 0.00 C ATOM 363 CD LYS A 25 9.116 3.856 4.053 1.00 0.00 C ATOM 364 CE LYS A 25 9.268 5.277 3.533 1.00 0.00 C ATOM 365 NZ LYS A 25 9.326 6.271 4.639 1.00 0.00 N ATOM 0 H LYS A 25 9.155 1.781 5.901 1.00 0.00 H new ATOM 0 HA LYS A 25 6.774 1.492 4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.769 1.250 3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.597 0.804 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.316 3.047 2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.662 3.135 2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.382 3.839 4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.062 3.519 4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.175 5.349 2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.432 5.514 2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.430 7.227 4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.450 6.221 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.139 6.061 5.252 1.00 0.00 H new ATOM 379 N HIS A 26 8.578 -1.011 5.370 1.00 0.00 N ATOM 380 CA HIS A 26 8.586 -2.455 5.572 1.00 0.00 C ATOM 381 C HIS A 26 8.371 -2.804 7.043 1.00 0.00 C ATOM 382 O HIS A 26 9.272 -3.315 7.709 1.00 0.00 O ATOM 383 CB HIS A 26 9.907 -3.051 5.080 1.00 0.00 C ATOM 384 CG HIS A 26 9.984 -3.187 3.591 1.00 0.00 C ATOM 385 ND1 HIS A 26 9.701 -4.361 2.927 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.314 -2.287 2.635 1.00 0.00 C ATOM 387 CE1 HIS A 26 9.852 -4.178 1.627 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.224 -2.927 1.424 1.00 0.00 N ATOM 0 H HIS A 26 9.336 -0.515 5.839 1.00 0.00 H new ATOM 0 HA HIS A 26 7.765 -2.881 4.996 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.729 -2.423 5.422 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.045 -4.032 5.534 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.419 -5.235 3.370 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.596 -1.257 2.795 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.698 -4.924 0.861 1.00 0.00 H new ATOM 397 N PRO A 27 7.165 -2.533 7.574 1.00 0.00 N ATOM 398 CA PRO A 27 6.836 -2.823 8.972 1.00 0.00 C ATOM 399 C PRO A 27 6.674 -4.316 9.230 1.00 0.00 C ATOM 400 O PRO A 27 6.758 -5.129 8.308 1.00 0.00 O ATOM 401 CB PRO A 27 5.505 -2.099 9.178 1.00 0.00 C ATOM 402 CG PRO A 27 4.890 -2.044 7.823 1.00 0.00 C ATOM 403 CD PRO A 27 6.031 -1.925 6.851 1.00 0.00 C ATOM 0 HA PRO A 27 7.624 -2.500 9.653 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.867 -2.635 9.881 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.657 -1.099 9.585 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.302 -2.940 7.625 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.214 -1.193 7.736 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.821 -2.450 5.919 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.231 -0.885 6.592 1.00 0.00 H new ATOM 411 N ASP A 28 6.441 -4.673 10.489 1.00 0.00 N ATOM 412 CA ASP A 28 6.265 -6.071 10.868 1.00 0.00 C ATOM 413 C ASP A 28 4.783 -6.411 11.004 1.00 0.00 C ATOM 414 O ASP A 28 3.932 -5.523 10.993 1.00 0.00 O ATOM 415 CB ASP A 28 6.993 -6.363 12.183 1.00 0.00 C ATOM 416 CG ASP A 28 8.353 -5.694 12.256 1.00 0.00 C ATOM 417 OD1 ASP A 28 9.300 -6.202 11.619 1.00 0.00 O ATOM 418 OD2 ASP A 28 8.470 -4.663 12.951 1.00 0.00 O ATOM 0 H ASP A 28 6.370 -4.014 11.264 1.00 0.00 H new ATOM 0 HA ASP A 28 6.693 -6.693 10.082 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.379 -6.023 13.017 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.115 -7.440 12.295 1.00 0.00 H new ATOM 423 N PRO A 29 4.453 -7.709 11.135 1.00 0.00 N ATOM 424 CA PRO A 29 3.064 -8.159 11.273 1.00 0.00 C ATOM 425 C PRO A 29 2.359 -7.506 12.456 1.00 0.00 C ATOM 426 O PRO A 29 1.137 -7.357 12.459 1.00 0.00 O ATOM 427 CB PRO A 29 3.193 -9.669 11.492 1.00 0.00 C ATOM 428 CG PRO A 29 4.520 -10.027 10.918 1.00 0.00 C ATOM 429 CD PRO A 29 5.402 -8.836 11.156 1.00 0.00 C ATOM 0 HA PRO A 29 2.464 -7.894 10.402 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.140 -9.921 12.551 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.388 -10.211 10.995 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.927 -10.917 11.398 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.439 -10.248 9.854 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.925 -8.905 12.110 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.163 -8.737 10.382 1.00 0.00 H new ATOM 437 N THR A 30 3.137 -7.118 13.462 1.00 0.00 N ATOM 438 CA THR A 30 2.587 -6.480 14.652 1.00 0.00 C ATOM 439 C THR A 30 2.037 -5.096 14.324 1.00 0.00 C ATOM 440 O THR A 30 0.905 -4.766 14.678 1.00 0.00 O ATOM 441 CB THR A 30 3.658 -6.371 15.739 1.00 0.00 C ATOM 442 OG1 THR A 30 4.476 -7.528 15.754 1.00 0.00 O ATOM 443 CG2 THR A 30 3.085 -6.195 17.128 1.00 0.00 C ATOM 0 H THR A 30 4.150 -7.235 13.476 1.00 0.00 H new ATOM 0 HA THR A 30 1.768 -7.099 15.019 1.00 0.00 H new ATOM 0 HB THR A 30 4.236 -5.482 15.487 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.156 -7.439 16.454 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.898 -6.124 17.851 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.488 -5.283 17.163 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.455 -7.050 17.373 1.00 0.00 H new ATOM 451 N THR A 31 2.846 -4.290 13.642 1.00 0.00 N ATOM 452 CA THR A 31 2.440 -2.941 13.265 1.00 0.00 C ATOM 453 C THR A 31 1.315 -2.980 12.237 1.00 0.00 C ATOM 454 O THR A 31 0.353 -2.215 12.327 1.00 0.00 O ATOM 455 CB THR A 31 3.634 -2.166 12.704 1.00 0.00 C ATOM 456 OG1 THR A 31 4.839 -2.589 13.315 1.00 0.00 O ATOM 457 CG2 THR A 31 3.520 -0.670 12.900 1.00 0.00 C ATOM 0 H THR A 31 3.785 -4.548 13.340 1.00 0.00 H new ATOM 0 HA THR A 31 2.074 -2.434 14.158 1.00 0.00 H new ATOM 0 HB THR A 31 3.639 -2.377 11.635 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.590 -2.083 12.941 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.398 -0.180 12.480 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.625 -0.304 12.397 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.454 -0.447 13.965 1.00 0.00 H new ATOM 465 N LEU A 32 1.440 -3.874 11.263 1.00 0.00 N ATOM 466 CA LEU A 32 0.432 -4.011 10.218 1.00 0.00 C ATOM 467 C LEU A 32 -0.924 -4.374 10.814 1.00 0.00 C ATOM 468 O LEU A 32 -1.969 -4.005 10.278 1.00 0.00 O ATOM 469 CB LEU A 32 0.859 -5.076 9.204 1.00 0.00 C ATOM 470 CG LEU A 32 0.572 -4.730 7.742 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.372 -3.510 7.314 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.885 -5.917 6.844 1.00 0.00 C ATOM 0 H LEU A 32 2.229 -4.515 11.175 1.00 0.00 H new ATOM 0 HA LEU A 32 0.340 -3.051 9.709 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.928 -5.254 9.316 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.353 -6.010 9.446 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.488 -4.495 7.645 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.154 -3.280 6.271 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.100 -2.659 7.938 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.437 -3.716 7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.675 -5.654 5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.937 -6.182 6.945 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.267 -6.766 7.135 1.00 0.00 H new ATOM 484 N CYS A 33 -0.899 -5.099 11.928 1.00 0.00 N ATOM 485 CA CYS A 33 -2.126 -5.513 12.598 1.00 0.00 C ATOM 486 C CYS A 33 -2.923 -4.302 13.072 1.00 0.00 C ATOM 487 O CYS A 33 -4.133 -4.222 12.863 1.00 0.00 O ATOM 488 CB CYS A 33 -1.802 -6.421 13.786 1.00 0.00 C ATOM 489 SG CYS A 33 -2.985 -7.767 14.032 1.00 0.00 S ATOM 0 H CYS A 33 -0.043 -5.412 12.385 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.732 -6.066 11.881 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.809 -6.846 13.644 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.763 -5.816 14.692 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.624 -8.480 15.058 1.00 0.00 H new ATOM 495 N LEU A 34 -2.236 -3.360 13.711 1.00 0.00 N ATOM 496 CA LEU A 34 -2.880 -2.153 14.215 1.00 0.00 C ATOM 497 C LEU A 34 -3.397 -1.292 13.067 1.00 0.00 C ATOM 498 O LEU A 34 -4.425 -0.627 13.191 1.00 0.00 O ATOM 499 CB LEU A 34 -1.902 -1.346 15.073 1.00 0.00 C ATOM 500 CG LEU A 34 -1.163 -2.151 16.145 1.00 0.00 C ATOM 501 CD1 LEU A 34 -0.140 -1.278 16.855 1.00 0.00 C ATOM 502 CD2 LEU A 34 -2.149 -2.739 17.143 1.00 0.00 C ATOM 0 H LEU A 34 -1.233 -3.410 13.892 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.728 -2.455 14.830 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.166 -0.881 14.417 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.450 -0.539 15.560 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.636 -2.972 15.659 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.376 -1.866 17.614 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.584 -0.904 16.131 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.646 -0.437 17.330 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.607 -3.308 17.898 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.703 -1.933 17.625 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.844 -3.397 16.623 1.00 0.00 H new ATOM 514 N ILE A 35 -2.676 -1.308 11.951 1.00 0.00 N ATOM 515 CA ILE A 35 -3.061 -0.528 10.781 1.00 0.00 C ATOM 516 C ILE A 35 -4.316 -1.100 10.129 1.00 0.00 C ATOM 517 O ILE A 35 -5.185 -0.357 9.675 1.00 0.00 O ATOM 518 CB ILE A 35 -1.928 -0.480 9.738 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.618 -0.042 10.394 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.294 0.459 8.597 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.616 -0.568 9.692 1.00 0.00 C ATOM 0 H ILE A 35 -1.822 -1.853 11.832 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.265 0.485 11.129 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.791 -1.481 9.329 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.578 1.047 10.415 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.609 -0.381 11.430 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.483 0.481 7.869 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.205 0.107 8.114 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.456 1.463 8.990 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.508 -0.218 10.212 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.599 -1.658 9.694 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.631 -0.208 8.663 1.00 0.00 H new ATOM 533 N ALA A 36 -4.403 -2.426 10.087 1.00 0.00 N ATOM 534 CA ALA A 36 -5.552 -3.097 9.491 1.00 0.00 C ATOM 535 C ALA A 36 -6.824 -2.816 10.284 1.00 0.00 C ATOM 536 O ALA A 36 -7.883 -2.565 9.709 1.00 0.00 O ATOM 537 CB ALA A 36 -5.301 -4.595 9.404 1.00 0.00 C ATOM 0 H ALA A 36 -3.692 -3.056 10.458 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.690 -2.704 8.484 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.167 -5.084 8.957 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.421 -4.781 8.788 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.135 -4.995 10.404 1.00 0.00 H new ATOM 543 N ALA A 37 -6.712 -2.861 11.607 1.00 0.00 N ATOM 544 CA ALA A 37 -7.852 -2.612 12.480 1.00 0.00 C ATOM 545 C ALA A 37 -8.260 -1.142 12.444 1.00 0.00 C ATOM 546 O ALA A 37 -9.433 -0.809 12.612 1.00 0.00 O ATOM 547 CB ALA A 37 -7.530 -3.037 13.904 1.00 0.00 C ATOM 0 H ALA A 37 -5.842 -3.068 12.098 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.692 -3.205 12.117 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.391 -2.845 14.544 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.295 -4.101 13.922 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.673 -2.470 14.268 1.00 0.00 H new ATOM 553 N GLU A 38 -7.283 -0.267 12.226 1.00 0.00 N ATOM 554 CA GLU A 38 -7.540 1.167 12.169 1.00 0.00 C ATOM 555 C GLU A 38 -8.338 1.529 10.919 1.00 0.00 C ATOM 556 O GLU A 38 -9.485 1.965 11.008 1.00 0.00 O ATOM 557 CB GLU A 38 -6.222 1.943 12.191 1.00 0.00 C ATOM 558 CG GLU A 38 -6.273 3.204 13.039 1.00 0.00 C ATOM 559 CD GLU A 38 -4.939 3.528 13.682 1.00 0.00 C ATOM 560 OE1 GLU A 38 -4.114 2.602 13.837 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.719 4.706 14.031 1.00 0.00 O ATOM 0 H GLU A 38 -6.307 -0.526 12.086 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.129 1.440 13.044 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.433 1.293 12.569 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.951 2.212 11.170 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.586 4.043 12.418 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.027 3.084 13.817 1.00 0.00 H new ATOM 568 N ALA A 39 -7.721 1.345 9.757 1.00 0.00 N ATOM 569 CA ALA A 39 -8.372 1.652 8.489 1.00 0.00 C ATOM 570 C ALA A 39 -9.645 0.830 8.312 1.00 0.00 C ATOM 571 O ALA A 39 -10.655 1.331 7.819 1.00 0.00 O ATOM 572 CB ALA A 39 -7.416 1.406 7.331 1.00 0.00 C ATOM 0 H ALA A 39 -6.771 0.985 9.667 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.650 2.706 8.498 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.916 1.639 6.391 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.538 2.042 7.443 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.109 0.360 7.329 1.00 0.00 H new ATOM 578 N GLY A 40 -9.587 -0.435 8.716 1.00 0.00 N ATOM 579 CA GLY A 40 -10.741 -1.307 8.593 1.00 0.00 C ATOM 580 C GLY A 40 -10.505 -2.448 7.623 1.00 0.00 C ATOM 581 O GLY A 40 -11.434 -2.913 6.962 1.00 0.00 O ATOM 0 H GLY A 40 -8.762 -0.872 9.126 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.992 -1.713 9.573 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.600 -0.724 8.261 1.00 0.00 H new ATOM 585 N LEU A 41 -9.258 -2.903 7.539 1.00 0.00 N ATOM 586 CA LEU A 41 -8.902 -3.998 6.644 1.00 0.00 C ATOM 587 C LEU A 41 -8.193 -5.113 7.405 1.00 0.00 C ATOM 588 O LEU A 41 -8.123 -5.091 8.634 1.00 0.00 O ATOM 589 CB LEU A 41 -8.006 -3.488 5.513 1.00 0.00 C ATOM 590 CG LEU A 41 -8.480 -2.198 4.842 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.293 -1.327 4.459 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.327 -2.515 3.618 1.00 0.00 C ATOM 0 H LEU A 41 -8.478 -2.530 8.080 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.821 -4.400 6.218 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.004 -3.326 5.909 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.927 -4.266 4.754 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.095 -1.646 5.553 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.650 -0.414 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.725 -1.072 5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.652 -1.871 3.765 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -9.656 -1.586 3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.735 -3.088 2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.197 -3.098 3.919 1.00 0.00 H new ATOM 604 N THR A 42 -7.670 -6.086 6.667 1.00 0.00 N ATOM 605 CA THR A 42 -6.966 -7.211 7.273 1.00 0.00 C ATOM 606 C THR A 42 -5.462 -7.093 7.053 1.00 0.00 C ATOM 607 O THR A 42 -5.007 -6.328 6.203 1.00 0.00 O ATOM 608 CB THR A 42 -7.477 -8.531 6.693 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.011 -8.710 5.368 1.00 0.00 O ATOM 610 CG2 THR A 42 -8.986 -8.629 6.667 1.00 0.00 C ATOM 0 H THR A 42 -7.720 -6.119 5.649 1.00 0.00 H new ATOM 0 HA THR A 42 -7.160 -7.195 8.345 1.00 0.00 H new ATOM 0 HB THR A 42 -7.091 -9.306 7.355 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.347 -9.560 5.015 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.281 -9.589 6.244 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.374 -8.545 7.682 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.392 -7.823 6.056 1.00 0.00 H new ATOM 618 N GLU A 43 -4.695 -7.855 7.826 1.00 0.00 N ATOM 619 CA GLU A 43 -3.241 -7.836 7.716 1.00 0.00 C ATOM 620 C GLU A 43 -2.795 -8.234 6.312 1.00 0.00 C ATOM 621 O GLU A 43 -1.757 -7.781 5.827 1.00 0.00 O ATOM 622 CB GLU A 43 -2.619 -8.778 8.751 1.00 0.00 C ATOM 623 CG GLU A 43 -1.535 -8.124 9.593 1.00 0.00 C ATOM 624 CD GLU A 43 -0.464 -9.106 10.026 1.00 0.00 C ATOM 625 OE1 GLU A 43 -0.672 -9.802 11.041 1.00 0.00 O ATOM 626 OE2 GLU A 43 0.583 -9.178 9.349 1.00 0.00 O ATOM 0 H GLU A 43 -5.056 -8.493 8.535 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.899 -6.819 7.909 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.404 -9.151 9.409 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.197 -9.642 8.237 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.074 -7.317 9.023 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.988 -7.673 10.476 1.00 0.00 H new ATOM 633 N GLU A 44 -3.585 -9.085 5.663 1.00 0.00 N ATOM 634 CA GLU A 44 -3.271 -9.543 4.315 1.00 0.00 C ATOM 635 C GLU A 44 -3.549 -8.451 3.288 1.00 0.00 C ATOM 636 O GLU A 44 -2.776 -8.254 2.350 1.00 0.00 O ATOM 637 CB GLU A 44 -4.083 -10.794 3.978 1.00 0.00 C ATOM 638 CG GLU A 44 -3.786 -11.360 2.599 1.00 0.00 C ATOM 639 CD GLU A 44 -4.287 -12.782 2.432 1.00 0.00 C ATOM 640 OE1 GLU A 44 -3.719 -13.691 3.074 1.00 0.00 O ATOM 641 OE2 GLU A 44 -5.248 -12.986 1.660 1.00 0.00 O ATOM 0 H GLU A 44 -4.447 -9.471 6.049 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.209 -9.786 4.280 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -3.882 -11.560 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.145 -10.556 4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.247 -10.725 1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.710 -11.335 2.424 1.00 0.00 H new ATOM 648 N GLN A 45 -4.658 -7.742 3.473 1.00 0.00 N ATOM 649 CA GLN A 45 -5.039 -6.668 2.562 1.00 0.00 C ATOM 650 C GLN A 45 -4.006 -5.546 2.581 1.00 0.00 C ATOM 651 O GLN A 45 -3.610 -5.037 1.532 1.00 0.00 O ATOM 652 CB GLN A 45 -6.415 -6.116 2.940 1.00 0.00 C ATOM 653 CG GLN A 45 -7.571 -6.944 2.405 1.00 0.00 C ATOM 654 CD GLN A 45 -8.506 -6.142 1.520 1.00 0.00 C ATOM 655 OE1 GLN A 45 -9.218 -5.256 1.994 1.00 0.00 O ATOM 656 NE2 GLN A 45 -8.508 -6.449 0.229 1.00 0.00 N ATOM 0 H GLN A 45 -5.308 -7.891 4.245 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.084 -7.079 1.553 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.490 -6.062 4.026 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.504 -5.097 2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.177 -7.788 1.839 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.135 -7.357 3.242 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.901 -7.191 -0.120 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.116 -5.943 -0.415 1.00 0.00 H new ATOM 665 N THR A 46 -3.573 -5.167 3.778 1.00 0.00 N ATOM 666 CA THR A 46 -2.586 -4.105 3.933 1.00 0.00 C ATOM 667 C THR A 46 -1.218 -4.553 3.428 1.00 0.00 C ATOM 668 O THR A 46 -0.427 -3.743 2.945 1.00 0.00 O ATOM 669 CB THR A 46 -2.487 -3.682 5.400 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.755 -3.295 5.897 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.533 -2.530 5.628 1.00 0.00 C ATOM 0 H THR A 46 -3.890 -5.579 4.655 1.00 0.00 H new ATOM 0 HA THR A 46 -2.911 -3.253 3.337 1.00 0.00 H new ATOM 0 HB THR A 46 -2.107 -4.557 5.927 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.301 -4.093 6.057 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.510 -2.281 6.689 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.533 -2.815 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.867 -1.663 5.059 1.00 0.00 H new ATOM 679 N GLN A 47 -0.946 -5.849 3.542 1.00 0.00 N ATOM 680 CA GLN A 47 0.326 -6.407 3.097 1.00 0.00 C ATOM 681 C GLN A 47 0.537 -6.161 1.606 1.00 0.00 C ATOM 682 O GLN A 47 1.636 -5.814 1.174 1.00 0.00 O ATOM 683 CB GLN A 47 0.381 -7.907 3.395 1.00 0.00 C ATOM 684 CG GLN A 47 1.682 -8.352 4.040 1.00 0.00 C ATOM 685 CD GLN A 47 1.508 -9.573 4.923 1.00 0.00 C ATOM 686 OE1 GLN A 47 2.113 -10.618 4.684 1.00 0.00 O ATOM 687 NE2 GLN A 47 0.674 -9.448 5.949 1.00 0.00 N ATOM 0 H GLN A 47 -1.590 -6.533 3.939 1.00 0.00 H new ATOM 0 HA GLN A 47 1.125 -5.907 3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.449 -8.169 4.052 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.239 -8.459 2.466 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.412 -8.572 3.261 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.087 -7.533 4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.193 -8.563 6.110 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.514 -10.237 6.576 1.00 0.00 H new ATOM 696 N LYS A 48 -0.523 -6.344 0.825 1.00 0.00 N ATOM 697 CA LYS A 48 -0.453 -6.143 -0.618 1.00 0.00 C ATOM 698 C LYS A 48 -0.278 -4.666 -0.954 1.00 0.00 C ATOM 699 O LYS A 48 0.453 -4.311 -1.879 1.00 0.00 O ATOM 700 CB LYS A 48 -1.715 -6.685 -1.291 1.00 0.00 C ATOM 701 CG LYS A 48 -2.058 -8.109 -0.884 1.00 0.00 C ATOM 702 CD LYS A 48 -1.002 -9.094 -1.359 1.00 0.00 C ATOM 703 CE LYS A 48 -0.953 -10.326 -0.470 1.00 0.00 C ATOM 704 NZ LYS A 48 -0.667 -11.562 -1.251 1.00 0.00 N ATOM 0 H LYS A 48 -1.440 -6.631 1.167 1.00 0.00 H new ATOM 0 HA LYS A 48 0.413 -6.687 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.555 -6.034 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.585 -6.646 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.149 -8.167 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.027 -8.384 -1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.216 -9.392 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.026 -8.609 -1.365 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.186 -10.193 0.293 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.905 -10.437 0.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.642 -12.380 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.412 -11.703 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.253 -11.467 -1.727 1.00 0.00 H new ATOM 718 N TRP A 49 -0.954 -3.807 -0.198 1.00 0.00 N ATOM 719 CA TRP A 49 -0.874 -2.367 -0.416 1.00 0.00 C ATOM 720 C TRP A 49 0.561 -1.873 -0.269 1.00 0.00 C ATOM 721 O TRP A 49 1.064 -1.134 -1.117 1.00 0.00 O ATOM 722 CB TRP A 49 -1.784 -1.630 0.568 1.00 0.00 C ATOM 723 CG TRP A 49 -2.010 -0.194 0.208 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.085 0.326 -0.454 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.139 0.908 0.488 1.00 0.00 C ATOM 726 NE1 TRP A 49 -2.936 1.683 -0.603 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.750 2.065 -0.033 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.097 1.030 1.130 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.167 3.326 0.070 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.675 2.282 1.230 1.00 0.00 C ATOM 731 CH2 TRP A 49 0.043 3.415 0.702 1.00 0.00 C ATOM 0 H TRP A 49 -1.564 -4.083 0.572 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.207 -2.160 -1.433 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.746 -2.141 0.615 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.347 -1.682 1.565 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -3.929 -0.246 -0.809 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.600 2.305 -1.063 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.591 0.162 1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.653 4.202 -0.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.630 2.388 1.723 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.521 4.379 0.796 1.00 0.00 H new ATOM 742 N PHE A 50 1.215 -2.282 0.813 1.00 0.00 N ATOM 743 CA PHE A 50 2.593 -1.880 1.071 1.00 0.00 C ATOM 744 C PHE A 50 3.537 -2.457 0.021 1.00 0.00 C ATOM 745 O PHE A 50 4.564 -1.859 -0.301 1.00 0.00 O ATOM 746 CB PHE A 50 3.024 -2.334 2.466 1.00 0.00 C ATOM 747 CG PHE A 50 2.572 -1.414 3.563 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.247 -1.014 3.647 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.469 -0.949 4.511 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.828 -0.167 4.655 1.00 0.00 C ATOM 751 CE2 PHE A 50 3.056 -0.102 5.521 1.00 0.00 C ATOM 752 CZ PHE A 50 1.734 0.289 5.593 1.00 0.00 C ATOM 0 H PHE A 50 0.813 -2.892 1.525 1.00 0.00 H new ATOM 0 HA PHE A 50 2.643 -0.792 1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.627 -3.332 2.653 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.111 -2.413 2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.535 -1.368 2.917 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.504 -1.253 4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.207 0.138 4.710 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.766 0.254 6.253 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.408 0.951 6.382 1.00 0.00 H new ATOM 762 N LYS A 51 3.185 -3.624 -0.507 1.00 0.00 N ATOM 763 CA LYS A 51 4.002 -4.283 -1.519 1.00 0.00 C ATOM 764 C LYS A 51 3.896 -3.563 -2.861 1.00 0.00 C ATOM 765 O LYS A 51 4.907 -3.248 -3.488 1.00 0.00 O ATOM 766 CB LYS A 51 3.576 -5.744 -1.676 1.00 0.00 C ATOM 767 CG LYS A 51 4.472 -6.542 -2.611 1.00 0.00 C ATOM 768 CD LYS A 51 3.685 -7.135 -3.769 1.00 0.00 C ATOM 769 CE LYS A 51 4.602 -7.563 -4.904 1.00 0.00 C ATOM 770 NZ LYS A 51 5.563 -8.615 -4.476 1.00 0.00 N ATOM 0 H LYS A 51 2.339 -4.133 -0.251 1.00 0.00 H new ATOM 0 HA LYS A 51 5.041 -4.247 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.572 -6.220 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.553 -5.777 -2.050 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.261 -5.897 -2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.960 -7.342 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.112 -7.994 -3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.967 -6.401 -4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.002 -7.936 -5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.152 -6.697 -5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.088 -8.963 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.230 -8.216 -3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.043 -9.403 -4.039 1.00 0.00 H new ATOM 784 N GLN A 52 2.666 -3.310 -3.296 1.00 0.00 N ATOM 785 CA GLN A 52 2.429 -2.631 -4.564 1.00 0.00 C ATOM 786 C GLN A 52 2.921 -1.187 -4.511 1.00 0.00 C ATOM 787 O GLN A 52 3.575 -0.709 -5.437 1.00 0.00 O ATOM 788 CB GLN A 52 0.940 -2.662 -4.914 1.00 0.00 C ATOM 789 CG GLN A 52 0.546 -3.841 -5.789 1.00 0.00 C ATOM 790 CD GLN A 52 -0.953 -4.067 -5.822 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.583 -3.974 -6.875 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.531 -4.367 -4.665 1.00 0.00 N ATOM 0 H GLN A 52 1.818 -3.565 -2.789 1.00 0.00 H new ATOM 0 HA GLN A 52 2.988 -3.157 -5.338 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.359 -2.694 -3.992 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.676 -1.736 -5.425 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.907 -3.672 -6.804 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.038 -4.742 -5.422 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.969 -4.434 -3.816 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.537 -4.531 -4.625 1.00 0.00 H new ATOM 801 N ARG A 53 2.600 -0.496 -3.420 1.00 0.00 N ATOM 802 CA ARG A 53 3.009 0.893 -3.248 1.00 0.00 C ATOM 803 C ARG A 53 4.528 1.024 -3.292 1.00 0.00 C ATOM 804 O ARG A 53 5.060 2.049 -3.722 1.00 0.00 O ATOM 805 CB ARG A 53 2.477 1.441 -1.922 1.00 0.00 C ATOM 806 CG ARG A 53 2.288 2.949 -1.920 1.00 0.00 C ATOM 807 CD ARG A 53 1.021 3.351 -2.657 1.00 0.00 C ATOM 808 NE ARG A 53 1.002 4.778 -2.975 1.00 0.00 N ATOM 809 CZ ARG A 53 1.752 5.336 -3.923 1.00 0.00 C ATOM 810 NH1 ARG A 53 2.579 4.593 -4.648 1.00 0.00 N ATOM 811 NH2 ARG A 53 1.673 6.640 -4.147 1.00 0.00 N ATOM 0 H ARG A 53 2.059 -0.876 -2.643 1.00 0.00 H new ATOM 0 HA ARG A 53 2.589 1.474 -4.070 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.523 0.963 -1.697 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.166 1.168 -1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 53 2.243 3.310 -0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.149 3.426 -2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.938 2.773 -3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.152 3.104 -2.046 1.00 0.00 H new ATOM 0 HE ARG A 53 0.378 5.381 -2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 53 2.642 3.589 -4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.151 5.026 -5.373 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.038 7.215 -3.593 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.247 7.068 -4.873 1.00 0.00 H new ATOM 825 N LEU A 54 5.222 -0.017 -2.847 1.00 0.00 N ATOM 826 CA LEU A 54 6.680 -0.017 -2.836 1.00 0.00 C ATOM 827 C LEU A 54 7.235 0.115 -4.251 1.00 0.00 C ATOM 828 O LEU A 54 8.196 0.847 -4.485 1.00 0.00 O ATOM 829 CB LEU A 54 7.206 -1.299 -2.187 1.00 0.00 C ATOM 830 CG LEU A 54 7.313 -1.256 -0.661 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.243 -2.659 -0.081 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.599 -0.563 -0.237 1.00 0.00 C ATOM 0 H LEU A 54 4.798 -0.873 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 54 7.014 0.841 -2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.552 -2.125 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.191 -1.519 -2.599 1.00 0.00 H new ATOM 0 HG LEU A 54 6.471 -0.684 -0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.321 -2.608 1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.294 -3.119 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.064 -3.257 -0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.659 -0.541 0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.455 -1.107 -0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.606 0.457 -0.621 1.00 0.00 H new ATOM 844 N ALA A 55 6.624 -0.599 -5.190 1.00 0.00 N ATOM 845 CA ALA A 55 7.056 -0.562 -6.582 1.00 0.00 C ATOM 846 C ALA A 55 6.968 0.852 -7.148 1.00 0.00 C ATOM 847 O ALA A 55 7.774 1.245 -7.993 1.00 0.00 O ATOM 848 CB ALA A 55 6.223 -1.520 -7.420 1.00 0.00 C ATOM 0 H ALA A 55 5.827 -1.211 -5.012 1.00 0.00 H new ATOM 0 HA ALA A 55 8.099 -0.876 -6.620 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.557 -1.481 -8.457 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.341 -2.534 -7.038 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.173 -1.232 -7.366 1.00 0.00 H new