USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 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 Set 1.1: A 42 THR OG1 : rot 180:sc= -0.661 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.458 X(o=-1.1,f=-0.88) USER MOD Set 2.1: A 9 THR OG1 : rot -33:sc= -1.12! USER MOD Set 2.2: A 12 GLN : amide:sc= -0.616 K(o=-1.7,f=-7.1!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.6!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.63 K(o=-3.6,f=-5.8!) USER MOD Single : A 25 LYS NZ :NH3+ -116:sc= -1.19 (180deg=-2.03!) USER MOD Single : A 26 HIS : no HD1:sc= -0.0804 K(o=-0.08,f=-0.58) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00096 USER MOD Single : A 31 THR OG1 : rot 69:sc= 0.928 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 79:sc= 0.0682 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.054 3.038 -0.276 1.00 0.00 N ATOM 95 CA THR A 9 -11.683 4.297 0.110 1.00 0.00 C ATOM 96 C THR A 9 -10.637 5.315 0.554 1.00 0.00 C ATOM 97 O THR A 9 -9.531 4.950 0.953 1.00 0.00 O ATOM 98 CB THR A 9 -12.696 4.064 1.232 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.043 3.638 2.416 1.00 0.00 O ATOM 100 CG2 THR A 9 -13.743 3.028 0.888 1.00 0.00 C ATOM 0 HA THR A 9 -12.204 4.695 -0.761 1.00 0.00 H new ATOM 0 HB THR A 9 -13.192 5.024 1.377 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.257 3.103 2.181 1.00 0.00 H new ATOM 0 HG21 THR A 9 -14.429 2.912 1.727 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.298 3.350 0.007 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.257 2.074 0.682 1.00 0.00 H new ATOM 108 N GLU A 10 -10.996 6.593 0.483 1.00 0.00 N ATOM 109 CA GLU A 10 -10.089 7.666 0.877 1.00 0.00 C ATOM 110 C GLU A 10 -9.653 7.507 2.331 1.00 0.00 C ATOM 111 O GLU A 10 -8.481 7.686 2.660 1.00 0.00 O ATOM 112 CB GLU A 10 -10.761 9.028 0.677 1.00 0.00 C ATOM 113 CG GLU A 10 -10.240 9.790 -0.530 1.00 0.00 C ATOM 114 CD GLU A 10 -8.995 10.597 -0.218 1.00 0.00 C ATOM 115 OE1 GLU A 10 -8.015 10.005 0.281 1.00 0.00 O ATOM 116 OE2 GLU A 10 -9.000 11.820 -0.472 1.00 0.00 O ATOM 0 H GLU A 10 -11.908 6.911 0.156 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.203 7.609 0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.836 8.881 0.568 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.611 9.633 1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.020 9.086 -1.332 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.019 10.458 -0.897 1.00 0.00 H new ATOM 123 N ASP A 11 -10.603 7.171 3.197 1.00 0.00 N ATOM 124 CA ASP A 11 -10.316 6.990 4.615 1.00 0.00 C ATOM 125 C ASP A 11 -9.265 5.903 4.824 1.00 0.00 C ATOM 126 O ASP A 11 -8.500 5.944 5.788 1.00 0.00 O ATOM 127 CB ASP A 11 -11.595 6.631 5.375 1.00 0.00 C ATOM 128 CG ASP A 11 -12.373 7.858 5.807 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.747 8.924 5.992 1.00 0.00 O ATOM 130 OD2 ASP A 11 -13.608 7.754 5.960 1.00 0.00 O ATOM 0 H ASP A 11 -11.579 7.018 2.942 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.923 7.930 5.002 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.227 6.007 4.743 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.339 6.039 6.253 1.00 0.00 H new ATOM 135 N GLN A 12 -9.234 4.933 3.916 1.00 0.00 N ATOM 136 CA GLN A 12 -8.275 3.837 4.001 1.00 0.00 C ATOM 137 C GLN A 12 -6.899 4.280 3.518 1.00 0.00 C ATOM 138 O GLN A 12 -5.900 4.110 4.218 1.00 0.00 O ATOM 139 CB GLN A 12 -8.759 2.643 3.178 1.00 0.00 C ATOM 140 CG GLN A 12 -9.558 1.631 3.986 1.00 0.00 C ATOM 141 CD GLN A 12 -10.845 1.219 3.297 1.00 0.00 C ATOM 142 OE1 GLN A 12 -11.002 1.401 2.091 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.773 0.660 4.065 1.00 0.00 N ATOM 0 H GLN A 12 -9.861 4.883 3.113 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.194 3.538 5.046 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.374 3.005 2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.897 2.143 2.736 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.945 0.747 4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.793 2.055 4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.599 0.529 5.061 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.660 0.362 3.658 1.00 0.00 H new ATOM 152 N VAL A 13 -6.852 4.849 2.317 1.00 0.00 N ATOM 153 CA VAL A 13 -5.596 5.317 1.741 1.00 0.00 C ATOM 154 C VAL A 13 -4.939 6.361 2.638 1.00 0.00 C ATOM 155 O VAL A 13 -3.716 6.390 2.780 1.00 0.00 O ATOM 156 CB VAL A 13 -5.812 5.922 0.341 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.480 6.279 -0.301 1.00 0.00 C ATOM 158 CG2 VAL A 13 -6.594 4.959 -0.541 1.00 0.00 C ATOM 0 H VAL A 13 -7.669 4.997 1.724 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.942 4.449 1.656 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.393 6.838 0.448 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.655 6.705 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.960 7.007 0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.869 5.381 -0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.737 5.403 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.040 4.025 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.565 4.758 -0.089 1.00 0.00 H new ATOM 168 N GLU A 14 -5.758 7.215 3.242 1.00 0.00 N ATOM 169 CA GLU A 14 -5.257 8.261 4.126 1.00 0.00 C ATOM 170 C GLU A 14 -4.487 7.659 5.298 1.00 0.00 C ATOM 171 O GLU A 14 -3.493 8.223 5.755 1.00 0.00 O ATOM 172 CB GLU A 14 -6.414 9.115 4.647 1.00 0.00 C ATOM 173 CG GLU A 14 -6.876 10.179 3.665 1.00 0.00 C ATOM 174 CD GLU A 14 -7.400 11.421 4.357 1.00 0.00 C ATOM 175 OE1 GLU A 14 -8.042 11.284 5.420 1.00 0.00 O ATOM 176 OE2 GLU A 14 -7.169 12.533 3.836 1.00 0.00 O ATOM 0 H GLU A 14 -6.772 7.203 3.135 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.578 8.892 3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.255 8.465 4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.109 9.598 5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.046 10.453 3.014 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.658 9.765 3.028 1.00 0.00 H new ATOM 183 N ILE A 15 -4.954 6.512 5.778 1.00 0.00 N ATOM 184 CA ILE A 15 -4.311 5.833 6.895 1.00 0.00 C ATOM 185 C ILE A 15 -3.188 4.920 6.411 1.00 0.00 C ATOM 186 O ILE A 15 -2.141 4.817 7.048 1.00 0.00 O ATOM 187 CB ILE A 15 -5.323 4.999 7.704 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.552 5.842 8.049 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.673 4.456 8.968 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.762 5.018 8.431 1.00 0.00 C ATOM 0 H ILE A 15 -5.776 6.033 5.410 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.894 6.608 7.538 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.645 4.155 7.094 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.304 6.512 8.872 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.805 6.469 7.194 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.401 3.869 9.528 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.827 3.824 8.699 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.325 5.286 9.583 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.595 5.681 8.663 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.036 4.367 7.601 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.528 4.411 9.305 1.00 0.00 H new ATOM 202 N LEU A 16 -3.415 4.262 5.280 1.00 0.00 N ATOM 203 CA LEU A 16 -2.423 3.359 4.709 1.00 0.00 C ATOM 204 C LEU A 16 -1.167 4.120 4.299 1.00 0.00 C ATOM 205 O LEU A 16 -0.059 3.587 4.358 1.00 0.00 O ATOM 206 CB LEU A 16 -3.006 2.625 3.499 1.00 0.00 C ATOM 207 CG LEU A 16 -3.944 1.465 3.836 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.474 0.821 2.564 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.228 0.435 4.698 1.00 0.00 C ATOM 0 H LEU A 16 -4.277 4.337 4.740 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.152 2.629 5.472 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.548 3.343 2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.184 2.243 2.894 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.790 1.858 4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.140 -0.002 2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.023 1.562 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.640 0.441 1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.910 -0.384 4.929 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.364 0.047 4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.897 0.903 5.625 1.00 0.00 H new ATOM 221 N GLU A 17 -1.348 5.370 3.884 1.00 0.00 N ATOM 222 CA GLU A 17 -0.230 6.205 3.465 1.00 0.00 C ATOM 223 C GLU A 17 0.544 6.722 4.675 1.00 0.00 C ATOM 224 O GLU A 17 1.768 6.848 4.634 1.00 0.00 O ATOM 225 CB GLU A 17 -0.732 7.379 2.622 1.00 0.00 C ATOM 226 CG GLU A 17 -0.573 7.163 1.126 1.00 0.00 C ATOM 227 CD GLU A 17 -1.013 8.367 0.314 1.00 0.00 C ATOM 228 OE1 GLU A 17 -0.893 9.502 0.822 1.00 0.00 O ATOM 229 OE2 GLU A 17 -1.474 8.174 -0.831 1.00 0.00 O ATOM 0 H GLU A 17 -2.259 5.826 3.829 1.00 0.00 H new ATOM 0 HA GLU A 17 0.442 5.596 2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.784 7.553 2.846 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.191 8.280 2.910 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.471 6.941 0.903 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.156 6.293 0.824 1.00 0.00 H new ATOM 236 N TYR A 18 -0.179 7.018 5.751 1.00 0.00 N ATOM 237 CA TYR A 18 0.439 7.519 6.973 1.00 0.00 C ATOM 238 C TYR A 18 1.365 6.470 7.581 1.00 0.00 C ATOM 239 O TYR A 18 2.346 6.805 8.246 1.00 0.00 O ATOM 240 CB TYR A 18 -0.635 7.918 7.986 1.00 0.00 C ATOM 241 CG TYR A 18 -0.121 8.804 9.098 1.00 0.00 C ATOM 242 CD1 TYR A 18 -0.085 10.185 8.953 1.00 0.00 C ATOM 243 CD2 TYR A 18 0.328 8.258 10.295 1.00 0.00 C ATOM 244 CE1 TYR A 18 0.383 10.997 9.968 1.00 0.00 C ATOM 245 CE2 TYR A 18 0.798 9.064 11.314 1.00 0.00 C ATOM 246 CZ TYR A 18 0.824 10.433 11.146 1.00 0.00 C ATOM 247 OH TYR A 18 1.291 11.238 12.159 1.00 0.00 O ATOM 0 H TYR A 18 -1.193 6.919 5.801 1.00 0.00 H new ATOM 0 HA TYR A 18 1.031 8.398 6.719 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.440 8.435 7.464 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.065 7.016 8.421 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.429 10.631 8.032 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.309 7.187 10.431 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.403 12.069 9.839 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.143 8.624 12.238 1.00 0.00 H new ATOM 0 HH TYR A 18 1.562 10.683 12.920 1.00 0.00 H new ATOM 257 N ASN A 19 1.050 5.201 7.347 1.00 0.00 N ATOM 258 CA ASN A 19 1.856 4.105 7.870 1.00 0.00 C ATOM 259 C ASN A 19 2.836 3.602 6.815 1.00 0.00 C ATOM 260 O ASN A 19 3.152 2.414 6.760 1.00 0.00 O ATOM 261 CB ASN A 19 0.958 2.957 8.336 1.00 0.00 C ATOM 262 CG ASN A 19 0.256 3.268 9.643 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.724 2.889 10.716 1.00 0.00 O ATOM 264 ND2 ASN A 19 -0.871 3.963 9.559 1.00 0.00 N ATOM 0 H ASN A 19 0.242 4.906 6.799 1.00 0.00 H new ATOM 0 HA ASN A 19 2.424 4.480 8.722 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.214 2.746 7.568 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.558 2.055 8.454 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.386 4.204 10.406 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.222 4.257 8.648 1.00 0.00 H new ATOM 271 N PHE A 20 3.310 4.517 5.974 1.00 0.00 N ATOM 272 CA PHE A 20 4.251 4.170 4.916 1.00 0.00 C ATOM 273 C PHE A 20 5.387 5.187 4.830 1.00 0.00 C ATOM 274 O PHE A 20 6.541 4.823 4.603 1.00 0.00 O ATOM 275 CB PHE A 20 3.526 4.085 3.572 1.00 0.00 C ATOM 276 CG PHE A 20 4.406 3.627 2.443 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.791 2.300 2.343 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.846 4.524 1.484 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.601 1.876 1.306 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.656 4.106 0.444 1.00 0.00 C ATOM 281 CZ PHE A 20 6.033 2.780 0.355 1.00 0.00 C ATOM 0 H PHE A 20 3.057 5.505 6.006 1.00 0.00 H new ATOM 0 HA PHE A 20 4.681 3.198 5.156 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.683 3.400 3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.115 5.065 3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.455 1.589 3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.553 5.562 1.549 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.896 0.839 1.239 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.993 4.815 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.665 2.451 -0.457 1.00 0.00 H new ATOM 291 N ASN A 21 5.054 6.463 5.003 1.00 0.00 N ATOM 292 CA ASN A 21 6.049 7.527 4.933 1.00 0.00 C ATOM 293 C ASN A 21 6.394 8.062 6.320 1.00 0.00 C ATOM 294 O ASN A 21 7.525 8.479 6.569 1.00 0.00 O ATOM 295 CB ASN A 21 5.537 8.668 4.051 1.00 0.00 C ATOM 296 CG ASN A 21 5.248 8.218 2.632 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.162 8.049 1.825 1.00 0.00 O ATOM 298 ND2 ASN A 21 3.972 8.021 2.322 1.00 0.00 N ATOM 0 H ASN A 21 4.105 6.784 5.192 1.00 0.00 H new ATOM 0 HA ASN A 21 6.955 7.107 4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.629 9.083 4.489 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.277 9.468 4.032 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.716 7.717 1.382 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.247 8.174 3.023 1.00 0.00 H new ATOM 305 N LYS A 22 5.414 8.056 7.219 1.00 0.00 N ATOM 306 CA LYS A 22 5.623 8.551 8.575 1.00 0.00 C ATOM 307 C LYS A 22 6.051 7.429 9.517 1.00 0.00 C ATOM 308 O LYS A 22 6.921 7.620 10.368 1.00 0.00 O ATOM 309 CB LYS A 22 4.349 9.215 9.101 1.00 0.00 C ATOM 310 CG LYS A 22 3.996 10.508 8.384 1.00 0.00 C ATOM 311 CD LYS A 22 3.090 10.253 7.190 1.00 0.00 C ATOM 312 CE LYS A 22 3.174 11.384 6.177 1.00 0.00 C ATOM 313 NZ LYS A 22 2.038 11.351 5.214 1.00 0.00 N ATOM 0 H LYS A 22 4.471 7.715 7.034 1.00 0.00 H new ATOM 0 HA LYS A 22 6.424 9.289 8.539 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.518 8.516 9.003 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.469 9.420 10.165 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.502 11.187 9.079 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.909 11.001 8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.370 9.314 6.713 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.060 10.143 7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.179 12.340 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.115 11.314 5.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.131 12.138 4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.048 10.449 4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.141 11.444 5.732 1.00 0.00 H new ATOM 327 N VAL A 23 5.436 6.261 9.365 1.00 0.00 N ATOM 328 CA VAL A 23 5.758 5.116 10.210 1.00 0.00 C ATOM 329 C VAL A 23 6.906 4.298 9.624 1.00 0.00 C ATOM 330 O VAL A 23 8.030 4.346 10.123 1.00 0.00 O ATOM 331 CB VAL A 23 4.531 4.204 10.412 1.00 0.00 C ATOM 332 CG1 VAL A 23 4.866 3.049 11.344 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.357 5.007 10.952 1.00 0.00 C ATOM 0 H VAL A 23 4.714 6.082 8.667 1.00 0.00 H new ATOM 0 HA VAL A 23 6.065 5.514 11.177 1.00 0.00 H new ATOM 0 HB VAL A 23 4.249 3.788 9.445 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.986 2.418 11.473 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.676 2.459 10.915 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.176 3.441 12.313 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.499 4.349 11.089 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.630 5.452 11.909 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.100 5.796 10.245 1.00 0.00 H new ATOM 343 N ASN A 24 6.618 3.545 8.566 1.00 0.00 N ATOM 344 CA ASN A 24 7.631 2.717 7.923 1.00 0.00 C ATOM 345 C ASN A 24 7.083 2.067 6.657 1.00 0.00 C ATOM 346 O ASN A 24 5.871 1.930 6.493 1.00 0.00 O ATOM 347 CB ASN A 24 8.128 1.640 8.887 1.00 0.00 C ATOM 348 CG ASN A 24 6.992 0.855 9.510 1.00 0.00 C ATOM 349 OD1 ASN A 24 5.867 0.863 9.007 1.00 0.00 O ATOM 350 ND2 ASN A 24 7.278 0.172 10.612 1.00 0.00 N ATOM 0 H ASN A 24 5.694 3.492 8.138 1.00 0.00 H new ATOM 0 HA ASN A 24 8.466 3.361 7.646 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.789 0.957 8.354 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.719 2.106 9.675 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.552 -0.374 11.076 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.223 0.193 10.994 1.00 0.00 H new ATOM 357 N LYS A 25 7.984 1.668 5.766 1.00 0.00 N ATOM 358 CA LYS A 25 7.593 1.032 4.513 1.00 0.00 C ATOM 359 C LYS A 25 7.634 -0.488 4.633 1.00 0.00 C ATOM 360 O LYS A 25 6.818 -1.190 4.036 1.00 0.00 O ATOM 361 CB LYS A 25 8.510 1.490 3.378 1.00 0.00 C ATOM 362 CG LYS A 25 8.453 2.986 3.116 1.00 0.00 C ATOM 363 CD LYS A 25 9.300 3.759 4.115 1.00 0.00 C ATOM 364 CE LYS A 25 9.844 5.043 3.509 1.00 0.00 C ATOM 365 NZ LYS A 25 9.109 6.244 3.996 1.00 0.00 N ATOM 0 H LYS A 25 8.991 1.774 5.888 1.00 0.00 H new ATOM 0 HA LYS A 25 6.569 1.331 4.289 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.536 1.210 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.238 0.959 2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.802 3.193 2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.419 3.327 3.173 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.701 3.996 4.995 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.128 3.135 4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.901 5.141 3.755 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.773 4.990 2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.621 6.700 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.410 5.957 4.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.782 6.915 4.419 1.00 0.00 H new ATOM 379 N HIS A 26 8.590 -0.991 5.407 1.00 0.00 N ATOM 380 CA HIS A 26 8.737 -2.430 5.603 1.00 0.00 C ATOM 381 C HIS A 26 8.502 -2.809 7.064 1.00 0.00 C ATOM 382 O HIS A 26 9.407 -3.299 7.742 1.00 0.00 O ATOM 383 CB HIS A 26 10.130 -2.885 5.161 1.00 0.00 C ATOM 384 CG HIS A 26 10.340 -2.818 3.680 1.00 0.00 C ATOM 385 ND1 HIS A 26 10.607 -3.927 2.906 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.320 -1.764 2.829 1.00 0.00 C ATOM 387 CE1 HIS A 26 10.743 -3.559 1.644 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.573 -2.252 1.571 1.00 0.00 N ATOM 0 H HIS A 26 9.274 -0.425 5.909 1.00 0.00 H new ATOM 0 HA HIS A 26 7.987 -2.934 4.993 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.879 -2.266 5.654 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.292 -3.909 5.497 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.139 -0.732 3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.957 -4.216 0.814 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.622 -1.695 0.718 1.00 0.00 H new ATOM 397 N PRO A 27 7.277 -2.589 7.571 1.00 0.00 N ATOM 398 CA PRO A 27 6.927 -2.912 8.957 1.00 0.00 C ATOM 399 C PRO A 27 6.868 -4.416 9.204 1.00 0.00 C ATOM 400 O PRO A 27 7.202 -5.212 8.327 1.00 0.00 O ATOM 401 CB PRO A 27 5.541 -2.287 9.130 1.00 0.00 C ATOM 402 CG PRO A 27 4.973 -2.238 7.755 1.00 0.00 C ATOM 403 CD PRO A 27 6.139 -2.010 6.833 1.00 0.00 C ATOM 0 HA PRO A 27 7.669 -2.537 9.662 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.917 -2.885 9.795 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.608 -1.290 9.566 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.459 -3.168 7.512 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.241 -1.436 7.664 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.992 -2.501 5.871 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.289 -0.950 6.630 1.00 0.00 H new ATOM 411 N ASP A 28 6.440 -4.796 10.404 1.00 0.00 N ATOM 412 CA ASP A 28 6.335 -6.206 10.767 1.00 0.00 C ATOM 413 C ASP A 28 4.876 -6.618 10.937 1.00 0.00 C ATOM 414 O ASP A 28 3.995 -5.769 11.077 1.00 0.00 O ATOM 415 CB ASP A 28 7.108 -6.483 12.058 1.00 0.00 C ATOM 416 CG ASP A 28 6.893 -5.408 13.107 1.00 0.00 C ATOM 417 OD1 ASP A 28 5.774 -5.329 13.657 1.00 0.00 O ATOM 418 OD2 ASP A 28 7.844 -4.645 13.379 1.00 0.00 O ATOM 0 H ASP A 28 6.161 -4.149 11.141 1.00 0.00 H new ATOM 0 HA ASP A 28 6.769 -6.795 9.959 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.800 -7.447 12.462 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.172 -6.558 11.832 1.00 0.00 H new ATOM 423 N PRO A 29 4.599 -7.934 10.927 1.00 0.00 N ATOM 424 CA PRO A 29 3.237 -8.453 11.081 1.00 0.00 C ATOM 425 C PRO A 29 2.526 -7.866 12.296 1.00 0.00 C ATOM 426 O PRO A 29 1.299 -7.780 12.327 1.00 0.00 O ATOM 427 CB PRO A 29 3.450 -9.958 11.260 1.00 0.00 C ATOM 428 CG PRO A 29 4.739 -10.241 10.571 1.00 0.00 C ATOM 429 CD PRO A 29 5.590 -9.015 10.765 1.00 0.00 C ATOM 0 HA PRO A 29 2.604 -8.196 10.231 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.497 -10.229 12.315 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.632 -10.529 10.820 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.222 -11.122 10.993 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.579 -10.442 9.512 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.232 -9.106 11.641 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.241 -8.838 9.909 1.00 0.00 H new ATOM 437 N THR A 30 3.305 -7.463 13.294 1.00 0.00 N ATOM 438 CA THR A 30 2.750 -6.883 14.510 1.00 0.00 C ATOM 439 C THR A 30 2.230 -5.472 14.252 1.00 0.00 C ATOM 440 O THR A 30 1.150 -5.103 14.716 1.00 0.00 O ATOM 441 CB THR A 30 3.806 -6.854 15.615 1.00 0.00 C ATOM 442 OG1 THR A 30 4.652 -7.987 15.530 1.00 0.00 O ATOM 443 CG2 THR A 30 3.215 -6.828 17.008 1.00 0.00 C ATOM 0 H THR A 30 4.323 -7.528 13.284 1.00 0.00 H new ATOM 0 HA THR A 30 1.915 -7.506 14.831 1.00 0.00 H new ATOM 0 HB THR A 30 4.363 -5.931 15.457 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.322 -7.949 16.244 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.019 -6.808 17.744 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.595 -5.939 17.124 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.605 -7.718 17.161 1.00 0.00 H new ATOM 451 N THR A 31 3.003 -4.688 13.508 1.00 0.00 N ATOM 452 CA THR A 31 2.620 -3.318 13.188 1.00 0.00 C ATOM 453 C THR A 31 1.506 -3.295 12.148 1.00 0.00 C ATOM 454 O THR A 31 0.602 -2.461 12.210 1.00 0.00 O ATOM 455 CB THR A 31 3.830 -2.535 12.676 1.00 0.00 C ATOM 456 OG1 THR A 31 4.945 -2.719 13.530 1.00 0.00 O ATOM 457 CG2 THR A 31 3.578 -1.046 12.567 1.00 0.00 C ATOM 0 H THR A 31 3.899 -4.978 13.115 1.00 0.00 H new ATOM 0 HA THR A 31 2.251 -2.847 14.099 1.00 0.00 H new ATOM 0 HB THR A 31 4.026 -2.929 11.679 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.267 -3.642 13.454 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.476 -0.551 12.198 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.755 -0.866 11.876 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.321 -0.648 13.549 1.00 0.00 H new ATOM 465 N LEU A 32 1.577 -4.214 11.191 1.00 0.00 N ATOM 466 CA LEU A 32 0.573 -4.299 10.137 1.00 0.00 C ATOM 467 C LEU A 32 -0.812 -4.547 10.723 1.00 0.00 C ATOM 468 O LEU A 32 -1.820 -4.106 10.170 1.00 0.00 O ATOM 469 CB LEU A 32 0.929 -5.416 9.153 1.00 0.00 C ATOM 470 CG LEU A 32 0.540 -5.146 7.698 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.367 -4.004 7.128 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.714 -6.404 6.859 1.00 0.00 C ATOM 0 H LEU A 32 2.319 -4.910 11.124 1.00 0.00 H new ATOM 0 HA LEU A 32 0.559 -3.347 9.607 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.004 -5.591 9.199 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.442 -6.335 9.479 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.510 -4.856 7.669 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.077 -3.826 6.093 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.193 -3.101 7.714 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.425 -4.265 7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.433 -6.195 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.756 -6.723 6.894 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.078 -7.196 7.255 1.00 0.00 H new ATOM 484 N CYS A 33 -0.855 -5.255 11.848 1.00 0.00 N ATOM 485 CA CYS A 33 -2.116 -5.561 12.512 1.00 0.00 C ATOM 486 C CYS A 33 -2.761 -4.295 13.066 1.00 0.00 C ATOM 487 O CYS A 33 -3.961 -4.074 12.901 1.00 0.00 O ATOM 488 CB CYS A 33 -1.890 -6.568 13.641 1.00 0.00 C ATOM 489 SG CYS A 33 -3.413 -7.230 14.357 1.00 0.00 S ATOM 0 H CYS A 33 -0.030 -5.627 12.318 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.790 -5.997 11.774 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.291 -7.395 13.261 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.309 -6.089 14.429 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.118 -8.073 15.301 1.00 0.00 H new ATOM 495 N LEU A 34 -1.955 -3.466 13.723 1.00 0.00 N ATOM 496 CA LEU A 34 -2.446 -2.221 14.302 1.00 0.00 C ATOM 497 C LEU A 34 -3.002 -1.299 13.221 1.00 0.00 C ATOM 498 O LEU A 34 -3.948 -0.548 13.458 1.00 0.00 O ATOM 499 CB LEU A 34 -1.326 -1.513 15.065 1.00 0.00 C ATOM 500 CG LEU A 34 -0.607 -2.373 16.107 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.639 -1.665 16.614 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.543 -2.704 17.260 1.00 0.00 C ATOM 0 H LEU A 34 -0.959 -3.634 13.867 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.251 -2.465 14.995 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.591 -1.150 14.347 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.744 -0.638 15.564 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.301 -3.306 15.634 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.137 -2.291 17.354 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.316 -1.479 15.781 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.358 -0.716 17.071 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.016 -3.316 17.992 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.878 -1.781 17.733 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.406 -3.253 16.882 1.00 0.00 H new ATOM 514 N ILE A 35 -2.408 -1.363 12.034 1.00 0.00 N ATOM 515 CA ILE A 35 -2.843 -0.534 10.917 1.00 0.00 C ATOM 516 C ILE A 35 -4.162 -1.038 10.339 1.00 0.00 C ATOM 517 O ILE A 35 -5.055 -0.251 10.027 1.00 0.00 O ATOM 518 CB ILE A 35 -1.785 -0.498 9.797 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.411 -0.152 10.374 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.182 0.504 8.723 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.741 -0.638 9.522 1.00 0.00 C ATOM 0 H ILE A 35 -1.624 -1.980 11.821 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.982 0.474 11.307 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.728 -1.486 9.340 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.336 0.929 10.490 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.324 -0.586 11.370 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.424 0.517 7.940 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.142 0.217 8.294 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.264 1.497 9.165 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.684 -0.358 9.991 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.691 -1.723 9.427 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.679 -0.184 8.533 1.00 0.00 H new ATOM 533 N ALA A 36 -4.277 -2.354 10.201 1.00 0.00 N ATOM 534 CA ALA A 36 -5.486 -2.963 9.661 1.00 0.00 C ATOM 535 C ALA A 36 -6.679 -2.717 10.577 1.00 0.00 C ATOM 536 O ALA A 36 -7.792 -2.475 10.111 1.00 0.00 O ATOM 537 CB ALA A 36 -5.277 -4.455 9.453 1.00 0.00 C ATOM 0 H ALA A 36 -3.547 -3.020 10.456 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.699 -2.499 8.698 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.188 -4.897 9.049 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.456 -4.613 8.754 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.037 -4.925 10.407 1.00 0.00 H new ATOM 543 N ALA A 37 -6.439 -2.779 11.883 1.00 0.00 N ATOM 544 CA ALA A 37 -7.495 -2.561 12.865 1.00 0.00 C ATOM 545 C ALA A 37 -7.937 -1.102 12.882 1.00 0.00 C ATOM 546 O ALA A 37 -9.095 -0.796 13.164 1.00 0.00 O ATOM 547 CB ALA A 37 -7.025 -2.988 14.247 1.00 0.00 C ATOM 0 H ALA A 37 -5.523 -2.978 12.285 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.353 -3.169 12.580 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.823 -2.820 14.971 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.766 -4.047 14.232 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.149 -2.404 14.530 1.00 0.00 H new ATOM 553 N GLU A 38 -7.004 -0.203 12.579 1.00 0.00 N ATOM 554 CA GLU A 38 -7.297 1.225 12.560 1.00 0.00 C ATOM 555 C GLU A 38 -8.220 1.577 11.397 1.00 0.00 C ATOM 556 O GLU A 38 -9.375 1.952 11.601 1.00 0.00 O ATOM 557 CB GLU A 38 -5.999 2.030 12.459 1.00 0.00 C ATOM 558 CG GLU A 38 -5.992 3.282 13.322 1.00 0.00 C ATOM 559 CD GLU A 38 -4.614 3.607 13.865 1.00 0.00 C ATOM 560 OE1 GLU A 38 -4.221 3.005 14.885 1.00 0.00 O ATOM 561 OE2 GLU A 38 -3.928 4.463 13.269 1.00 0.00 O ATOM 0 H GLU A 38 -6.040 -0.439 12.344 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.804 1.480 13.491 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.163 1.394 12.749 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.837 2.314 11.419 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.356 4.126 12.735 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.684 3.150 14.153 1.00 0.00 H new ATOM 568 N ALA A 39 -7.704 1.454 10.179 1.00 0.00 N ATOM 569 CA ALA A 39 -8.482 1.759 8.984 1.00 0.00 C ATOM 570 C ALA A 39 -9.732 0.888 8.904 1.00 0.00 C ATOM 571 O ALA A 39 -10.795 1.346 8.485 1.00 0.00 O ATOM 572 CB ALA A 39 -7.630 1.577 7.738 1.00 0.00 C ATOM 0 H ALA A 39 -6.750 1.145 9.993 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.800 2.800 9.045 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.224 1.808 6.854 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.771 2.247 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.283 0.545 7.682 1.00 0.00 H new ATOM 578 N GLY A 40 -9.596 -0.370 9.310 1.00 0.00 N ATOM 579 CA GLY A 40 -10.722 -1.286 9.276 1.00 0.00 C ATOM 580 C GLY A 40 -10.529 -2.406 8.272 1.00 0.00 C ATOM 581 O GLY A 40 -11.500 -2.947 7.742 1.00 0.00 O ATOM 0 H GLY A 40 -8.727 -0.772 9.662 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.869 -1.713 10.268 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.629 -0.733 9.029 1.00 0.00 H new ATOM 585 N LEU A 41 -9.273 -2.754 8.010 1.00 0.00 N ATOM 586 CA LEU A 41 -8.956 -3.818 7.064 1.00 0.00 C ATOM 587 C LEU A 41 -8.194 -4.946 7.750 1.00 0.00 C ATOM 588 O LEU A 41 -7.965 -4.909 8.959 1.00 0.00 O ATOM 589 CB LEU A 41 -8.131 -3.263 5.901 1.00 0.00 C ATOM 590 CG LEU A 41 -8.836 -2.202 5.054 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.842 -1.500 4.143 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.956 -2.831 4.240 1.00 0.00 C ATOM 0 H LEU A 41 -8.459 -2.315 8.439 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.893 -4.220 6.678 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.211 -2.835 6.300 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.843 -4.091 5.253 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.271 -1.459 5.723 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.361 -0.749 3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.073 -1.017 4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.377 -2.230 3.480 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.448 -2.063 3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.542 -3.594 3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.682 -3.288 4.912 1.00 0.00 H new ATOM 604 N THR A 42 -7.802 -5.948 6.970 1.00 0.00 N ATOM 605 CA THR A 42 -7.064 -7.087 7.503 1.00 0.00 C ATOM 606 C THR A 42 -5.586 -6.997 7.135 1.00 0.00 C ATOM 607 O THR A 42 -5.202 -6.231 6.252 1.00 0.00 O ATOM 608 CB THR A 42 -7.654 -8.396 6.975 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.792 -8.353 5.566 1.00 0.00 O ATOM 610 CG2 THR A 42 -9.012 -8.719 7.560 1.00 0.00 C ATOM 0 H THR A 42 -7.983 -5.994 5.967 1.00 0.00 H new ATOM 0 HA THR A 42 -7.152 -7.069 8.589 1.00 0.00 H new ATOM 0 HB THR A 42 -6.951 -9.172 7.279 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.169 -9.200 5.248 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.373 -9.659 7.144 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.929 -8.810 8.643 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.713 -7.921 7.315 1.00 0.00 H new ATOM 618 N GLU A 43 -4.763 -7.785 7.818 1.00 0.00 N ATOM 619 CA GLU A 43 -3.328 -7.794 7.564 1.00 0.00 C ATOM 620 C GLU A 43 -3.033 -8.190 6.120 1.00 0.00 C ATOM 621 O GLU A 43 -2.077 -7.702 5.515 1.00 0.00 O ATOM 622 CB GLU A 43 -2.625 -8.759 8.523 1.00 0.00 C ATOM 623 CG GLU A 43 -1.253 -8.279 8.970 1.00 0.00 C ATOM 624 CD GLU A 43 -0.128 -9.139 8.426 1.00 0.00 C ATOM 625 OE1 GLU A 43 -0.180 -9.499 7.232 1.00 0.00 O ATOM 626 OE2 GLU A 43 0.806 -9.451 9.195 1.00 0.00 O ATOM 0 H GLU A 43 -5.066 -8.426 8.552 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.949 -6.786 7.730 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.253 -8.907 9.401 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.521 -9.729 8.038 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.108 -7.249 8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.210 -8.277 10.059 1.00 0.00 H new ATOM 633 N GLU A 44 -3.858 -9.076 5.574 1.00 0.00 N ATOM 634 CA GLU A 44 -3.686 -9.537 4.201 1.00 0.00 C ATOM 635 C GLU A 44 -3.808 -8.378 3.217 1.00 0.00 C ATOM 636 O GLU A 44 -2.950 -8.190 2.355 1.00 0.00 O ATOM 637 CB GLU A 44 -4.721 -10.614 3.870 1.00 0.00 C ATOM 638 CG GLU A 44 -4.545 -11.223 2.488 1.00 0.00 C ATOM 639 CD GLU A 44 -3.204 -11.909 2.320 1.00 0.00 C ATOM 640 OE1 GLU A 44 -2.187 -11.197 2.170 1.00 0.00 O ATOM 641 OE2 GLU A 44 -3.168 -13.157 2.339 1.00 0.00 O ATOM 0 H GLU A 44 -4.653 -9.490 6.061 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.687 -9.962 4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.661 -11.406 4.617 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.719 -10.182 3.943 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.343 -11.944 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -4.646 -10.441 1.735 1.00 0.00 H new ATOM 648 N GLN A 45 -4.882 -7.606 3.350 1.00 0.00 N ATOM 649 CA GLN A 45 -5.117 -6.466 2.471 1.00 0.00 C ATOM 650 C GLN A 45 -3.995 -5.440 2.593 1.00 0.00 C ATOM 651 O GLN A 45 -3.428 -5.005 1.590 1.00 0.00 O ATOM 652 CB GLN A 45 -6.460 -5.811 2.803 1.00 0.00 C ATOM 653 CG GLN A 45 -7.652 -6.737 2.613 1.00 0.00 C ATOM 654 CD GLN A 45 -8.949 -5.981 2.398 1.00 0.00 C ATOM 655 OE1 GLN A 45 -9.121 -5.295 1.390 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.869 -6.103 3.347 1.00 0.00 N ATOM 0 H GLN A 45 -5.603 -7.749 4.057 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.139 -6.830 1.444 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.440 -5.465 3.836 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.591 -4.930 2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.469 -7.388 1.758 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.751 -7.380 3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.683 -6.682 4.166 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.762 -5.617 3.258 1.00 0.00 H new ATOM 665 N THR A 46 -3.679 -5.059 3.825 1.00 0.00 N ATOM 666 CA THR A 46 -2.623 -4.083 4.076 1.00 0.00 C ATOM 667 C THR A 46 -1.283 -4.579 3.541 1.00 0.00 C ATOM 668 O THR A 46 -0.436 -3.786 3.128 1.00 0.00 O ATOM 669 CB THR A 46 -2.512 -3.796 5.575 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.756 -3.365 6.096 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.483 -2.737 5.906 1.00 0.00 C ATOM 0 H THR A 46 -4.138 -5.410 4.666 1.00 0.00 H new ATOM 0 HA THR A 46 -2.883 -3.162 3.554 1.00 0.00 H new ATOM 0 HB THR A 46 -2.200 -4.737 6.028 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.336 -4.141 6.241 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.455 -2.582 6.985 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.502 -3.062 5.560 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.750 -1.803 5.412 1.00 0.00 H new ATOM 679 N GLN A 47 -1.098 -5.895 3.550 1.00 0.00 N ATOM 680 CA GLN A 47 0.140 -6.496 3.066 1.00 0.00 C ATOM 681 C GLN A 47 0.343 -6.206 1.583 1.00 0.00 C ATOM 682 O GLN A 47 1.441 -5.849 1.153 1.00 0.00 O ATOM 683 CB GLN A 47 0.125 -8.007 3.305 1.00 0.00 C ATOM 684 CG GLN A 47 1.490 -8.659 3.163 1.00 0.00 C ATOM 685 CD GLN A 47 1.422 -10.173 3.215 1.00 0.00 C ATOM 686 OE1 GLN A 47 1.410 -10.843 2.182 1.00 0.00 O ATOM 687 NE2 GLN A 47 1.374 -10.721 4.424 1.00 0.00 N ATOM 0 H GLN A 47 -1.789 -6.565 3.887 1.00 0.00 H new ATOM 0 HA GLN A 47 0.969 -6.055 3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.260 -8.204 4.305 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.565 -8.471 2.600 1.00 0.00 H new ATOM 0 HG2 GLN A 47 1.939 -8.352 2.218 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.144 -8.301 3.958 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.386 -10.128 5.254 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.325 -11.735 4.523 1.00 0.00 H new ATOM 696 N LYS A 48 -0.723 -6.362 0.803 1.00 0.00 N ATOM 697 CA LYS A 48 -0.662 -6.118 -0.634 1.00 0.00 C ATOM 698 C LYS A 48 -0.428 -4.639 -0.926 1.00 0.00 C ATOM 699 O LYS A 48 0.294 -4.286 -1.858 1.00 0.00 O ATOM 700 CB LYS A 48 -1.953 -6.585 -1.307 1.00 0.00 C ATOM 701 CG LYS A 48 -2.337 -8.014 -0.962 1.00 0.00 C ATOM 702 CD LYS A 48 -1.287 -9.004 -1.438 1.00 0.00 C ATOM 703 CE LYS A 48 -1.565 -10.404 -0.918 1.00 0.00 C ATOM 704 NZ LYS A 48 -1.226 -11.449 -1.924 1.00 0.00 N ATOM 0 H LYS A 48 -1.639 -6.656 1.142 1.00 0.00 H new ATOM 0 HA LYS A 48 0.176 -6.686 -1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.766 -5.919 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.841 -6.499 -2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.464 -8.107 0.117 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.298 -8.254 -1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.265 -9.017 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.302 -8.680 -1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.988 -10.575 -0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.618 -10.488 -0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.430 -12.390 -1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.795 -11.302 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.216 -11.386 -2.163 1.00 0.00 H new ATOM 718 N TRP A 49 -1.045 -3.778 -0.123 1.00 0.00 N ATOM 719 CA TRP A 49 -0.905 -2.336 -0.296 1.00 0.00 C ATOM 720 C TRP A 49 0.555 -1.912 -0.172 1.00 0.00 C ATOM 721 O TRP A 49 1.086 -1.219 -1.041 1.00 0.00 O ATOM 722 CB TRP A 49 -1.753 -1.593 0.738 1.00 0.00 C ATOM 723 CG TRP A 49 -1.944 -0.143 0.419 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.009 0.423 -0.220 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.043 0.928 0.723 1.00 0.00 C ATOM 726 NE1 TRP A 49 -2.826 1.780 -0.333 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.626 2.115 0.240 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.200 1.000 1.359 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.008 3.355 0.372 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.811 2.232 1.490 1.00 0.00 C ATOM 731 CH2 TRP A 49 0.207 3.395 0.999 1.00 0.00 C ATOM 0 H TRP A 49 -1.646 -4.053 0.653 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.255 -2.080 -1.296 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.729 -2.073 0.809 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.281 -1.683 1.716 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -3.870 -0.117 -0.584 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.477 2.432 -0.772 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.674 0.108 1.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.471 4.254 -0.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.771 2.299 1.980 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.710 4.343 1.118 1.00 0.00 H new ATOM 742 N PHE A 50 1.199 -2.330 0.913 1.00 0.00 N ATOM 743 CA PHE A 50 2.597 -1.993 1.150 1.00 0.00 C ATOM 744 C PHE A 50 3.501 -2.637 0.103 1.00 0.00 C ATOM 745 O PHE A 50 4.554 -2.099 -0.238 1.00 0.00 O ATOM 746 CB PHE A 50 3.020 -2.441 2.551 1.00 0.00 C ATOM 747 CG PHE A 50 2.594 -1.497 3.637 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.257 -1.181 3.814 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.530 -0.925 4.483 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.860 -0.313 4.813 1.00 0.00 C ATOM 751 CE2 PHE A 50 3.141 -0.055 5.484 1.00 0.00 C ATOM 752 CZ PHE A 50 1.804 0.251 5.650 1.00 0.00 C ATOM 0 H PHE A 50 0.774 -2.903 1.642 1.00 0.00 H new ATOM 0 HA PHE A 50 2.700 -0.911 1.074 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.599 -3.426 2.751 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.105 -2.547 2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.515 -1.619 3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.576 -1.162 4.359 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.186 -0.076 4.940 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.881 0.385 6.136 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.497 0.930 6.432 1.00 0.00 H new ATOM 762 N LYS A 51 3.083 -3.795 -0.400 1.00 0.00 N ATOM 763 CA LYS A 51 3.858 -4.514 -1.406 1.00 0.00 C ATOM 764 C LYS A 51 3.693 -3.877 -2.783 1.00 0.00 C ATOM 765 O LYS A 51 4.600 -3.929 -3.613 1.00 0.00 O ATOM 766 CB LYS A 51 3.427 -5.981 -1.457 1.00 0.00 C ATOM 767 CG LYS A 51 4.270 -6.830 -2.395 1.00 0.00 C ATOM 768 CD LYS A 51 3.485 -7.250 -3.628 1.00 0.00 C ATOM 769 CE LYS A 51 4.387 -7.385 -4.846 1.00 0.00 C ATOM 770 NZ LYS A 51 4.112 -8.637 -5.604 1.00 0.00 N ATOM 0 H LYS A 51 2.214 -4.255 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 51 4.910 -4.458 -1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.480 -6.402 -0.453 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.384 -6.034 -1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.154 -6.269 -2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.621 -7.717 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.986 -8.200 -3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.705 -6.516 -3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.244 -6.525 -5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.430 -7.374 -4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.747 -8.692 -6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.273 -9.459 -4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.124 -8.636 -5.929 1.00 0.00 H new ATOM 784 N GLN A 52 2.530 -3.277 -3.019 1.00 0.00 N ATOM 785 CA GLN A 52 2.250 -2.632 -4.296 1.00 0.00 C ATOM 786 C GLN A 52 2.729 -1.183 -4.295 1.00 0.00 C ATOM 787 O GLN A 52 3.385 -0.736 -5.235 1.00 0.00 O ATOM 788 CB GLN A 52 0.751 -2.686 -4.599 1.00 0.00 C ATOM 789 CG GLN A 52 0.347 -3.872 -5.458 1.00 0.00 C ATOM 790 CD GLN A 52 -1.156 -3.990 -5.619 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.866 -2.987 -5.687 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.649 -5.222 -5.682 1.00 0.00 N ATOM 0 H GLN A 52 1.768 -3.224 -2.343 1.00 0.00 H new ATOM 0 HA GLN A 52 2.792 -3.172 -5.073 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.200 -2.724 -3.659 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.457 -1.766 -5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.808 -3.777 -6.441 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.734 -4.788 -5.011 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.023 -6.025 -5.621 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.653 -5.365 -5.791 1.00 0.00 H new ATOM 801 N ARG A 53 2.398 -0.456 -3.232 1.00 0.00 N ATOM 802 CA ARG A 53 2.794 0.941 -3.108 1.00 0.00 C ATOM 803 C ARG A 53 4.312 1.086 -3.163 1.00 0.00 C ATOM 804 O ARG A 53 4.832 2.103 -3.622 1.00 0.00 O ATOM 805 CB ARG A 53 2.262 1.529 -1.801 1.00 0.00 C ATOM 806 CG ARG A 53 1.850 2.989 -1.914 1.00 0.00 C ATOM 807 CD ARG A 53 0.487 3.132 -2.571 1.00 0.00 C ATOM 808 NE ARG A 53 0.126 4.532 -2.782 1.00 0.00 N ATOM 809 CZ ARG A 53 -1.077 4.935 -3.183 1.00 0.00 C ATOM 810 NH1 ARG A 53 -2.038 4.049 -3.417 1.00 0.00 N ATOM 811 NH2 ARG A 53 -1.322 6.228 -3.350 1.00 0.00 N ATOM 0 H ARG A 53 1.856 -0.812 -2.444 1.00 0.00 H new ATOM 0 HA ARG A 53 2.365 1.489 -3.947 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.405 0.943 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.028 1.435 -1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.826 3.440 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.594 3.535 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.489 2.610 -3.528 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.268 2.653 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 53 0.838 5.242 -2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.856 3.054 -3.289 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.958 4.364 -3.724 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.588 6.913 -3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.244 6.537 -3.657 1.00 0.00 H new ATOM 825 N LEU A 54 5.017 0.063 -2.693 1.00 0.00 N ATOM 826 CA LEU A 54 6.476 0.077 -2.689 1.00 0.00 C ATOM 827 C LEU A 54 7.025 0.214 -4.106 1.00 0.00 C ATOM 828 O LEU A 54 8.061 0.842 -4.323 1.00 0.00 O ATOM 829 CB LEU A 54 7.018 -1.199 -2.039 1.00 0.00 C ATOM 830 CG LEU A 54 7.305 -1.090 -0.541 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.735 -2.437 0.018 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.370 -0.034 -0.277 1.00 0.00 C ATOM 0 H LEU A 54 4.602 -0.787 -2.310 1.00 0.00 H new ATOM 0 HA LEU A 54 6.804 0.939 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.300 -2.003 -2.198 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.937 -1.487 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 54 6.389 -0.786 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.935 -2.341 1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.940 -3.166 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.639 -2.771 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.561 0.030 0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.290 -0.307 -0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.022 0.933 -0.642 1.00 0.00 H new ATOM 844 N ALA A 55 6.323 -0.378 -5.067 1.00 0.00 N ATOM 845 CA ALA A 55 6.741 -0.322 -6.463 1.00 0.00 C ATOM 846 C ALA A 55 6.790 1.117 -6.964 1.00 0.00 C ATOM 847 O ALA A 55 7.598 1.455 -7.830 1.00 0.00 O ATOM 848 CB ALA A 55 5.803 -1.151 -7.327 1.00 0.00 C ATOM 0 H ALA A 55 5.463 -0.902 -4.905 1.00 0.00 H new ATOM 0 HA ALA A 55 7.746 -0.738 -6.533 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.126 -1.101 -8.367 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.820 -2.188 -6.991 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.789 -0.759 -7.243 1.00 0.00 H new