USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 10 THR OG1 : rot 180:sc= 0.0994 USER MOD Single : A 13 GLN : amide:sc= -0.739 K(o=-0.74,f=-7.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.19! X(o=-2.2!,f=-2.5) USER MOD Single : A 22 ASN : amide:sc= -0.0146 K(o=-0.015,f=-1.2) USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00552) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0994 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 65:sc= 1.14 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.861 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 81:sc= 1.08 USER MOD Single : A 48 GLN : amide:sc= -0.247 K(o=-0.25,f=-1.7) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.972 K(o=0.97,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.306 -3.049 0.055 1.00 0.00 N ATOM 105 CA PRO A 9 10.482 -3.030 1.505 1.00 0.00 C ATOM 106 C PRO A 9 10.597 -4.438 2.087 1.00 0.00 C ATOM 107 O PRO A 9 10.414 -5.430 1.381 1.00 0.00 O ATOM 108 CB PRO A 9 9.210 -2.338 2.021 1.00 0.00 C ATOM 109 CG PRO A 9 8.421 -1.948 0.808 1.00 0.00 C ATOM 110 CD PRO A 9 8.911 -2.815 -0.315 1.00 0.00 C ATOM 0 HA PRO A 9 11.401 -2.520 1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.635 -3.008 2.660 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.460 -1.462 2.620 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.354 -2.096 0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.564 -0.893 0.575 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.348 -3.746 -0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.825 -2.316 -1.280 1.00 0.00 H new ATOM 118 N THR A 10 10.905 -4.523 3.375 1.00 0.00 N ATOM 119 CA THR A 10 11.006 -5.807 4.050 1.00 0.00 C ATOM 120 C THR A 10 9.619 -6.388 4.293 1.00 0.00 C ATOM 121 O THR A 10 8.623 -5.667 4.226 1.00 0.00 O ATOM 122 CB THR A 10 11.739 -5.662 5.397 1.00 0.00 C ATOM 123 OG1 THR A 10 11.605 -4.315 5.873 1.00 0.00 O ATOM 124 CG2 THR A 10 13.213 -6.017 5.250 1.00 0.00 C ATOM 0 H THR A 10 11.089 -3.717 3.972 1.00 0.00 H new ATOM 0 HA THR A 10 11.575 -6.479 3.407 1.00 0.00 H new ATOM 0 HB THR A 10 11.291 -6.349 6.115 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.070 -4.223 6.731 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.711 -5.908 6.213 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.307 -7.048 4.908 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.677 -5.350 4.524 1.00 0.00 H new ATOM 132 N GLU A 11 9.555 -7.677 4.588 1.00 0.00 N ATOM 133 CA GLU A 11 8.282 -8.335 4.853 1.00 0.00 C ATOM 134 C GLU A 11 7.694 -7.792 6.146 1.00 0.00 C ATOM 135 O GLU A 11 6.484 -7.614 6.270 1.00 0.00 O ATOM 136 CB GLU A 11 8.438 -9.860 4.948 1.00 0.00 C ATOM 137 CG GLU A 11 9.839 -10.372 4.646 1.00 0.00 C ATOM 138 CD GLU A 11 10.745 -10.329 5.858 1.00 0.00 C ATOM 139 OE1 GLU A 11 11.111 -9.216 6.294 1.00 0.00 O ATOM 140 OE2 GLU A 11 11.093 -11.412 6.382 1.00 0.00 O ATOM 0 H GLU A 11 10.368 -8.289 4.650 1.00 0.00 H new ATOM 0 HA GLU A 11 7.611 -8.125 4.020 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.157 -10.179 5.952 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.737 -10.328 4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.777 -11.396 4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.277 -9.773 3.847 1.00 0.00 H new ATOM 147 N ASP A 12 8.579 -7.515 7.099 1.00 0.00 N ATOM 148 CA ASP A 12 8.188 -6.903 8.364 1.00 0.00 C ATOM 149 C ASP A 12 7.537 -5.547 8.118 1.00 0.00 C ATOM 150 O ASP A 12 6.544 -5.196 8.753 1.00 0.00 O ATOM 151 CB ASP A 12 9.405 -6.736 9.275 1.00 0.00 C ATOM 152 CG ASP A 12 9.014 -6.487 10.718 1.00 0.00 C ATOM 153 OD1 ASP A 12 8.685 -7.464 11.423 1.00 0.00 O ATOM 154 OD2 ASP A 12 9.031 -5.320 11.157 1.00 0.00 O ATOM 0 H ASP A 12 9.578 -7.706 7.018 1.00 0.00 H new ATOM 0 HA ASP A 12 7.468 -7.558 8.854 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.024 -7.631 9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.013 -5.905 8.917 1.00 0.00 H new ATOM 159 N GLN A 13 8.103 -4.798 7.178 1.00 0.00 N ATOM 160 CA GLN A 13 7.578 -3.494 6.812 1.00 0.00 C ATOM 161 C GLN A 13 6.281 -3.659 6.028 1.00 0.00 C ATOM 162 O GLN A 13 5.325 -2.903 6.214 1.00 0.00 O ATOM 163 CB GLN A 13 8.622 -2.726 5.993 1.00 0.00 C ATOM 164 CG GLN A 13 8.053 -1.574 5.188 1.00 0.00 C ATOM 165 CD GLN A 13 7.493 -0.471 6.061 1.00 0.00 C ATOM 166 OE1 GLN A 13 6.419 0.062 5.796 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.219 -0.118 7.106 1.00 0.00 N ATOM 0 H GLN A 13 8.932 -5.078 6.654 1.00 0.00 H new ATOM 0 HA GLN A 13 7.361 -2.922 7.714 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.386 -2.341 6.668 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.117 -3.420 5.314 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.833 -1.164 4.547 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.266 -1.948 4.533 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.106 -0.586 7.292 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.892 0.622 7.727 1.00 0.00 H new ATOM 176 N VAL A 14 6.255 -4.668 5.163 1.00 0.00 N ATOM 177 CA VAL A 14 5.068 -4.996 4.387 1.00 0.00 C ATOM 178 C VAL A 14 3.889 -5.288 5.316 1.00 0.00 C ATOM 179 O VAL A 14 2.753 -4.945 5.011 1.00 0.00 O ATOM 180 CB VAL A 14 5.340 -6.202 3.453 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.050 -6.911 3.056 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.102 -5.751 2.215 1.00 0.00 C ATOM 0 H VAL A 14 7.053 -5.277 4.982 1.00 0.00 H new ATOM 0 HA VAL A 14 4.814 -4.137 3.766 1.00 0.00 H new ATOM 0 HB VAL A 14 5.951 -6.916 4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.283 -7.751 2.401 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.546 -7.277 3.950 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.397 -6.213 2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.286 -6.609 1.568 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.513 -5.009 1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.054 -5.311 2.514 1.00 0.00 H new ATOM 192 N GLU A 15 4.176 -5.894 6.462 1.00 0.00 N ATOM 193 CA GLU A 15 3.151 -6.173 7.462 1.00 0.00 C ATOM 194 C GLU A 15 2.506 -4.882 7.972 1.00 0.00 C ATOM 195 O GLU A 15 1.285 -4.809 8.124 1.00 0.00 O ATOM 196 CB GLU A 15 3.747 -6.956 8.630 1.00 0.00 C ATOM 197 CG GLU A 15 3.435 -8.441 8.579 1.00 0.00 C ATOM 198 CD GLU A 15 2.031 -8.763 9.054 1.00 0.00 C ATOM 199 OE1 GLU A 15 1.475 -7.992 9.864 1.00 0.00 O ATOM 200 OE2 GLU A 15 1.477 -9.799 8.632 1.00 0.00 O ATOM 0 H GLU A 15 5.113 -6.203 6.723 1.00 0.00 H new ATOM 0 HA GLU A 15 2.377 -6.775 6.986 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.828 -6.819 8.636 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.368 -6.544 9.565 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.559 -8.799 7.557 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.155 -8.980 9.195 1.00 0.00 H new ATOM 207 N ILE A 16 3.327 -3.861 8.218 1.00 0.00 N ATOM 208 CA ILE A 16 2.825 -2.570 8.672 1.00 0.00 C ATOM 209 C ILE A 16 1.994 -1.933 7.568 1.00 0.00 C ATOM 210 O ILE A 16 0.878 -1.458 7.796 1.00 0.00 O ATOM 211 CB ILE A 16 3.981 -1.616 9.054 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.844 -2.235 10.157 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.444 -0.258 9.492 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.270 -1.729 10.161 1.00 0.00 C ATOM 0 H ILE A 16 4.340 -3.905 8.110 1.00 0.00 H new ATOM 0 HA ILE A 16 2.213 -2.738 9.558 1.00 0.00 H new ATOM 0 HB ILE A 16 4.603 -1.465 8.172 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.389 -2.024 11.125 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.851 -3.318 10.037 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.276 0.395 9.755 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.876 0.189 8.676 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.795 -0.386 10.358 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.824 -2.209 10.968 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.742 -1.963 9.207 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.273 -0.649 10.312 1.00 0.00 H new ATOM 226 N LEU A 17 2.552 -1.955 6.365 1.00 0.00 N ATOM 227 CA LEU A 17 1.889 -1.431 5.184 1.00 0.00 C ATOM 228 C LEU A 17 0.557 -2.136 4.943 1.00 0.00 C ATOM 229 O LEU A 17 -0.459 -1.491 4.696 1.00 0.00 O ATOM 230 CB LEU A 17 2.804 -1.611 3.973 1.00 0.00 C ATOM 231 CG LEU A 17 3.280 -0.323 3.300 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.215 0.851 4.258 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.692 -0.495 2.775 1.00 0.00 C ATOM 0 H LEU A 17 3.480 -2.338 6.183 1.00 0.00 H new ATOM 0 HA LEU A 17 1.684 -0.372 5.338 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.680 -2.181 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.279 -2.213 3.231 1.00 0.00 H new ATOM 0 HG LEU A 17 2.614 -0.113 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.559 1.753 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.187 0.992 4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.852 0.653 5.120 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.018 0.429 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.361 -0.733 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.713 -1.306 2.047 1.00 0.00 H new ATOM 245 N GLU A 18 0.582 -3.460 5.021 1.00 0.00 N ATOM 246 CA GLU A 18 -0.607 -4.284 4.817 1.00 0.00 C ATOM 247 C GLU A 18 -1.706 -3.908 5.803 1.00 0.00 C ATOM 248 O GLU A 18 -2.874 -3.789 5.429 1.00 0.00 O ATOM 249 CB GLU A 18 -0.247 -5.766 4.963 1.00 0.00 C ATOM 250 CG GLU A 18 -1.335 -6.721 4.498 1.00 0.00 C ATOM 251 CD GLU A 18 -1.798 -6.460 3.079 1.00 0.00 C ATOM 252 OE1 GLU A 18 -0.953 -6.457 2.156 1.00 0.00 O ATOM 253 OE2 GLU A 18 -3.017 -6.282 2.878 1.00 0.00 O ATOM 0 H GLU A 18 1.426 -3.995 5.227 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.981 -4.105 3.809 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.662 -5.965 4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.021 -5.972 6.009 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.965 -7.744 4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.189 -6.643 5.171 1.00 0.00 H new ATOM 260 N TYR A 19 -1.331 -3.715 7.060 1.00 0.00 N ATOM 261 CA TYR A 19 -2.287 -3.291 8.072 1.00 0.00 C ATOM 262 C TYR A 19 -2.825 -1.907 7.732 1.00 0.00 C ATOM 263 O TYR A 19 -4.037 -1.684 7.743 1.00 0.00 O ATOM 264 CB TYR A 19 -1.651 -3.281 9.464 1.00 0.00 C ATOM 265 CG TYR A 19 -2.446 -2.487 10.486 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.694 -2.926 10.922 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.960 -1.290 11.001 1.00 0.00 C ATOM 268 CE1 TYR A 19 -4.428 -2.196 11.836 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.690 -0.558 11.918 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.923 -1.015 12.330 1.00 0.00 C ATOM 271 OH TYR A 19 -4.660 -0.285 13.238 1.00 0.00 O ATOM 0 H TYR A 19 -0.379 -3.844 7.401 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.110 -4.005 8.082 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.546 -4.308 9.815 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.646 -2.864 9.393 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.094 -3.853 10.539 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.996 -0.926 10.679 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.395 -2.551 12.162 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.296 0.368 12.310 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.163 0.521 13.490 1.00 0.00 H new ATOM 281 N ASN A 20 -1.913 -0.987 7.429 1.00 0.00 N ATOM 282 CA ASN A 20 -2.283 0.376 7.068 1.00 0.00 C ATOM 283 C ASN A 20 -3.236 0.381 5.886 1.00 0.00 C ATOM 284 O ASN A 20 -4.371 0.816 6.010 1.00 0.00 O ATOM 285 CB ASN A 20 -1.037 1.205 6.728 1.00 0.00 C ATOM 286 CG ASN A 20 -0.293 1.682 7.961 1.00 0.00 C ATOM 287 OD1 ASN A 20 0.576 2.548 7.885 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.629 1.112 9.102 1.00 0.00 N ATOM 0 H ASN A 20 -0.908 -1.163 7.427 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.783 0.823 7.927 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.365 0.607 6.113 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.332 2.068 6.131 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.162 1.386 9.966 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.356 0.397 9.120 1.00 0.00 H new ATOM 295 N PHE A 21 -2.786 -0.169 4.766 1.00 0.00 N ATOM 296 CA PHE A 21 -3.538 -0.129 3.513 1.00 0.00 C ATOM 297 C PHE A 21 -4.951 -0.682 3.696 1.00 0.00 C ATOM 298 O PHE A 21 -5.928 -0.068 3.265 1.00 0.00 O ATOM 299 CB PHE A 21 -2.776 -0.925 2.440 1.00 0.00 C ATOM 300 CG PHE A 21 -3.560 -1.209 1.186 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.359 -2.338 1.085 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.482 -0.352 0.103 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.070 -2.600 -0.068 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.191 -0.612 -1.054 1.00 0.00 C ATOM 305 CZ PHE A 21 -4.987 -1.734 -1.138 1.00 0.00 C ATOM 0 H PHE A 21 -1.892 -0.655 4.697 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.636 0.909 3.194 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.875 -0.374 2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.453 -1.872 2.872 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.426 -3.021 1.919 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.861 0.529 0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.690 -3.482 -0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.121 0.064 -1.893 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.545 -1.935 -2.041 1.00 0.00 H new ATOM 315 N ASN A 22 -5.049 -1.821 4.363 1.00 0.00 N ATOM 316 CA ASN A 22 -6.328 -2.501 4.550 1.00 0.00 C ATOM 317 C ASN A 22 -7.292 -1.669 5.398 1.00 0.00 C ATOM 318 O ASN A 22 -8.466 -1.520 5.053 1.00 0.00 O ATOM 319 CB ASN A 22 -6.099 -3.862 5.210 1.00 0.00 C ATOM 320 CG ASN A 22 -7.278 -4.808 5.069 1.00 0.00 C ATOM 321 OD1 ASN A 22 -8.223 -4.548 4.326 1.00 0.00 O ATOM 322 ND2 ASN A 22 -7.220 -5.924 5.783 1.00 0.00 N ATOM 0 H ASN A 22 -4.254 -2.299 4.788 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.781 -2.638 3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.216 -4.326 4.771 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.887 -3.713 6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.978 -6.605 5.728 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.418 -6.102 6.387 1.00 0.00 H new ATOM 329 N LYS A 23 -6.782 -1.112 6.489 1.00 0.00 N ATOM 330 CA LYS A 23 -7.628 -0.471 7.490 1.00 0.00 C ATOM 331 C LYS A 23 -7.795 1.033 7.257 1.00 0.00 C ATOM 332 O LYS A 23 -8.866 1.590 7.509 1.00 0.00 O ATOM 333 CB LYS A 23 -7.033 -0.707 8.880 1.00 0.00 C ATOM 334 CG LYS A 23 -7.985 -1.376 9.860 1.00 0.00 C ATOM 335 CD LYS A 23 -8.123 -2.866 9.590 1.00 0.00 C ATOM 336 CE LYS A 23 -8.815 -3.575 10.745 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.892 -3.797 11.885 1.00 0.00 N ATOM 0 H LYS A 23 -5.785 -1.091 6.704 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.618 -0.919 7.409 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.139 -1.323 8.781 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.716 0.250 9.295 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.625 -1.223 10.877 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.965 -0.903 9.794 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.691 -3.021 8.673 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.137 -3.302 9.431 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.668 -2.983 11.077 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.206 -4.533 10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.379 -4.342 12.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.058 -4.325 11.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.591 -2.880 12.272 1.00 0.00 H new ATOM 351 N VAL A 24 -6.743 1.685 6.775 1.00 0.00 N ATOM 352 CA VAL A 24 -6.696 3.141 6.732 1.00 0.00 C ATOM 353 C VAL A 24 -7.687 3.741 5.737 1.00 0.00 C ATOM 354 O VAL A 24 -8.365 4.719 6.063 1.00 0.00 O ATOM 355 CB VAL A 24 -5.263 3.662 6.446 1.00 0.00 C ATOM 356 CG1 VAL A 24 -4.855 3.503 4.988 1.00 0.00 C ATOM 357 CG2 VAL A 24 -5.133 5.108 6.865 1.00 0.00 C ATOM 0 H VAL A 24 -5.909 1.226 6.408 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.995 3.474 7.726 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.585 3.047 7.037 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.844 3.885 4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.885 2.448 4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.544 4.062 4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.122 5.457 6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.848 5.714 6.308 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.336 5.197 7.932 1.00 0.00 H new ATOM 447 N PRO A 30 -3.206 11.327 0.194 1.00 0.00 N ATOM 448 CA PRO A 30 -1.956 12.049 0.447 1.00 0.00 C ATOM 449 C PRO A 30 -1.746 12.363 1.925 1.00 0.00 C ATOM 450 O PRO A 30 -0.632 12.249 2.435 1.00 0.00 O ATOM 451 CB PRO A 30 -2.099 13.341 -0.368 1.00 0.00 C ATOM 452 CG PRO A 30 -3.548 13.451 -0.709 1.00 0.00 C ATOM 453 CD PRO A 30 -4.092 12.052 -0.729 1.00 0.00 C ATOM 0 HA PRO A 30 -1.089 11.453 0.163 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.767 14.205 0.208 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.487 13.304 -1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.074 14.061 0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.683 13.933 -1.677 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.130 12.020 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.064 11.625 -1.731 1.00 0.00 H new ATOM 461 N THR A 31 -2.822 12.732 2.609 1.00 0.00 N ATOM 462 CA THR A 31 -2.750 13.069 4.024 1.00 0.00 C ATOM 463 C THR A 31 -2.272 11.866 4.837 1.00 0.00 C ATOM 464 O THR A 31 -1.380 11.984 5.680 1.00 0.00 O ATOM 465 CB THR A 31 -4.121 13.542 4.544 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.937 13.977 3.443 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.967 14.681 5.540 1.00 0.00 C ATOM 0 H THR A 31 -3.756 12.805 2.205 1.00 0.00 H new ATOM 0 HA THR A 31 -2.034 13.882 4.141 1.00 0.00 H new ATOM 0 HB THR A 31 -4.599 12.703 5.050 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.808 14.275 3.779 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.951 14.994 5.890 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.370 14.345 6.388 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.469 15.522 5.057 1.00 0.00 H new ATOM 475 N THR A 32 -2.858 10.710 4.553 1.00 0.00 N ATOM 476 CA THR A 32 -2.458 9.465 5.180 1.00 0.00 C ATOM 477 C THR A 32 -1.008 9.125 4.851 1.00 0.00 C ATOM 478 O THR A 32 -0.225 8.790 5.740 1.00 0.00 O ATOM 479 CB THR A 32 -3.368 8.313 4.709 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.714 8.542 5.146 1.00 0.00 O ATOM 481 CG2 THR A 32 -2.877 6.970 5.229 1.00 0.00 C ATOM 0 H THR A 32 -3.621 10.613 3.883 1.00 0.00 H new ATOM 0 HA THR A 32 -2.554 9.591 6.258 1.00 0.00 H new ATOM 0 HB THR A 32 -3.338 8.285 3.620 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.286 7.807 4.842 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.541 6.180 4.879 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.867 6.785 4.862 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.871 6.982 6.319 1.00 0.00 H new ATOM 489 N LEU A 33 -0.656 9.247 3.576 1.00 0.00 N ATOM 490 CA LEU A 33 0.649 8.811 3.083 1.00 0.00 C ATOM 491 C LEU A 33 1.797 9.457 3.849 1.00 0.00 C ATOM 492 O LEU A 33 2.683 8.762 4.339 1.00 0.00 O ATOM 493 CB LEU A 33 0.781 9.117 1.590 1.00 0.00 C ATOM 494 CG LEU A 33 -0.049 8.218 0.671 1.00 0.00 C ATOM 495 CD1 LEU A 33 -0.038 8.757 -0.749 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.476 6.792 0.704 1.00 0.00 C ATOM 0 H LEU A 33 -1.260 9.647 2.859 1.00 0.00 H new ATOM 0 HA LEU A 33 0.711 7.734 3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.490 10.153 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.830 9.030 1.308 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.078 8.213 1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.633 8.106 -1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.460 9.762 -0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.987 8.790 -1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.126 6.167 0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.513 6.778 0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.418 6.406 1.722 1.00 0.00 H new ATOM 508 N CYS A 34 1.774 10.775 3.972 1.00 0.00 N ATOM 509 CA CYS A 34 2.853 11.496 4.639 1.00 0.00 C ATOM 510 C CYS A 34 2.971 11.096 6.110 1.00 0.00 C ATOM 511 O CYS A 34 4.074 10.989 6.646 1.00 0.00 O ATOM 512 CB CYS A 34 2.630 13.004 4.517 1.00 0.00 C ATOM 513 SG CYS A 34 2.170 13.543 2.852 1.00 0.00 S ATOM 0 H CYS A 34 1.023 11.368 3.620 1.00 0.00 H new ATOM 0 HA CYS A 34 3.788 11.229 4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.848 13.304 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.541 13.522 4.818 1.00 0.00 H new ATOM 0 HG CYS A 34 1.011 13.045 2.539 1.00 0.00 H new ATOM 519 N LEU A 35 1.837 10.853 6.752 1.00 0.00 N ATOM 520 CA LEU A 35 1.820 10.530 8.173 1.00 0.00 C ATOM 521 C LEU A 35 2.242 9.085 8.425 1.00 0.00 C ATOM 522 O LEU A 35 3.121 8.822 9.245 1.00 0.00 O ATOM 523 CB LEU A 35 0.425 10.768 8.753 1.00 0.00 C ATOM 524 CG LEU A 35 0.139 12.207 9.188 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.261 12.317 9.770 1.00 0.00 C ATOM 526 CD2 LEU A 35 1.174 12.678 10.199 1.00 0.00 C ATOM 0 H LEU A 35 0.917 10.873 6.312 1.00 0.00 H new ATOM 0 HA LEU A 35 2.537 11.185 8.668 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.316 10.476 8.008 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.289 10.111 9.612 1.00 0.00 H new ATOM 0 HG LEU A 35 0.201 12.850 8.310 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.449 13.347 10.074 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.992 12.022 9.017 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.348 11.661 10.636 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.953 13.703 10.495 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.145 12.032 11.077 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.166 12.636 9.750 1.00 0.00 H new ATOM 538 N ILE A 36 1.629 8.151 7.709 1.00 0.00 N ATOM 539 CA ILE A 36 1.875 6.732 7.950 1.00 0.00 C ATOM 540 C ILE A 36 3.254 6.310 7.456 1.00 0.00 C ATOM 541 O ILE A 36 3.849 5.375 7.993 1.00 0.00 O ATOM 542 CB ILE A 36 0.795 5.837 7.303 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.864 5.914 5.777 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.585 6.239 7.800 1.00 0.00 C ATOM 545 CD1 ILE A 36 0.517 4.612 5.092 1.00 0.00 C ATOM 0 H ILE A 36 0.963 8.346 6.962 1.00 0.00 H new ATOM 0 HA ILE A 36 1.831 6.595 9.030 1.00 0.00 H new ATOM 0 HB ILE A 36 0.983 4.804 7.594 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.184 6.691 5.429 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.869 6.215 5.481 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.338 5.601 7.337 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.629 6.125 8.883 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.778 7.279 7.536 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.586 4.739 4.012 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.213 3.836 5.411 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.499 4.320 5.358 1.00 0.00 H new ATOM 557 N ALA A 37 3.765 7.005 6.443 1.00 0.00 N ATOM 558 CA ALA A 37 5.094 6.716 5.923 1.00 0.00 C ATOM 559 C ALA A 37 6.140 6.931 7.008 1.00 0.00 C ATOM 560 O ALA A 37 7.028 6.102 7.205 1.00 0.00 O ATOM 561 CB ALA A 37 5.401 7.586 4.713 1.00 0.00 C ATOM 0 H ALA A 37 3.280 7.768 5.970 1.00 0.00 H new ATOM 0 HA ALA A 37 5.121 5.673 5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.399 7.353 4.341 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.668 7.392 3.930 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.357 8.637 5.000 1.00 0.00 H new ATOM 567 N ALA A 38 6.011 8.038 7.726 1.00 0.00 N ATOM 568 CA ALA A 38 6.930 8.356 8.807 1.00 0.00 C ATOM 569 C ALA A 38 6.827 7.319 9.920 1.00 0.00 C ATOM 570 O ALA A 38 7.836 6.899 10.488 1.00 0.00 O ATOM 571 CB ALA A 38 6.652 9.755 9.339 1.00 0.00 C ATOM 0 H ALA A 38 5.277 8.731 7.578 1.00 0.00 H new ATOM 0 HA ALA A 38 7.948 8.333 8.419 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.347 9.981 10.148 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.780 10.482 8.537 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.630 9.805 9.714 1.00 0.00 H new ATOM 577 N GLU A 39 5.600 6.892 10.205 1.00 0.00 N ATOM 578 CA GLU A 39 5.352 5.889 11.236 1.00 0.00 C ATOM 579 C GLU A 39 5.980 4.548 10.863 1.00 0.00 C ATOM 580 O GLU A 39 6.585 3.880 11.703 1.00 0.00 O ATOM 581 CB GLU A 39 3.847 5.709 11.447 1.00 0.00 C ATOM 582 CG GLU A 39 3.171 6.911 12.086 1.00 0.00 C ATOM 583 CD GLU A 39 3.112 6.818 13.594 1.00 0.00 C ATOM 584 OE1 GLU A 39 2.991 5.691 14.126 1.00 0.00 O ATOM 585 OE2 GLU A 39 3.182 7.873 14.259 1.00 0.00 O ATOM 0 H GLU A 39 4.759 7.226 9.734 1.00 0.00 H new ATOM 0 HA GLU A 39 5.810 6.240 12.161 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.376 5.507 10.485 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.679 4.833 12.074 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.708 7.817 11.803 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.159 7.004 11.693 1.00 0.00 H new ATOM 592 N ALA A 40 5.837 4.159 9.600 1.00 0.00 N ATOM 593 CA ALA A 40 6.372 2.888 9.131 1.00 0.00 C ATOM 594 C ALA A 40 7.879 2.970 8.900 1.00 0.00 C ATOM 595 O ALA A 40 8.573 1.955 8.930 1.00 0.00 O ATOM 596 CB ALA A 40 5.662 2.447 7.858 1.00 0.00 C ATOM 0 H ALA A 40 5.356 4.705 8.885 1.00 0.00 H new ATOM 0 HA ALA A 40 6.193 2.145 9.908 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.075 1.496 7.522 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.597 2.330 8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.806 3.199 7.082 1.00 0.00 H new ATOM 602 N GLY A 41 8.386 4.178 8.696 1.00 0.00 N ATOM 603 CA GLY A 41 9.800 4.351 8.421 1.00 0.00 C ATOM 604 C GLY A 41 10.101 4.252 6.940 1.00 0.00 C ATOM 605 O GLY A 41 11.188 3.830 6.536 1.00 0.00 O ATOM 0 H GLY A 41 7.844 5.042 8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.127 5.322 8.794 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.370 3.594 8.959 1.00 0.00 H new ATOM 609 N LEU A 42 9.133 4.658 6.137 1.00 0.00 N ATOM 610 CA LEU A 42 9.224 4.585 4.699 1.00 0.00 C ATOM 611 C LEU A 42 9.013 5.972 4.103 1.00 0.00 C ATOM 612 O LEU A 42 8.514 6.866 4.785 1.00 0.00 O ATOM 613 CB LEU A 42 8.153 3.623 4.200 1.00 0.00 C ATOM 614 CG LEU A 42 8.457 2.936 2.883 1.00 0.00 C ATOM 615 CD1 LEU A 42 9.675 2.036 3.013 1.00 0.00 C ATOM 616 CD2 LEU A 42 7.250 2.139 2.424 1.00 0.00 C ATOM 0 H LEU A 42 8.254 5.051 6.474 1.00 0.00 H new ATOM 0 HA LEU A 42 10.208 4.227 4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.993 2.859 4.960 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.216 4.171 4.097 1.00 0.00 H new ATOM 0 HG LEU A 42 8.680 3.698 2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.875 1.553 2.056 1.00 0.00 H new ATOM 0 HD12 LEU A 42 10.539 2.633 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.486 1.275 3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.476 1.649 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.005 1.386 3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.401 2.809 2.291 1.00 0.00 H new ATOM 628 N THR A 43 9.405 6.171 2.853 1.00 0.00 N ATOM 629 CA THR A 43 9.179 7.452 2.209 1.00 0.00 C ATOM 630 C THR A 43 7.778 7.495 1.617 1.00 0.00 C ATOM 631 O THR A 43 7.216 6.460 1.249 1.00 0.00 O ATOM 632 CB THR A 43 10.218 7.748 1.107 1.00 0.00 C ATOM 633 OG1 THR A 43 10.252 6.681 0.155 1.00 0.00 O ATOM 634 CG2 THR A 43 11.604 7.942 1.702 1.00 0.00 C ATOM 0 H THR A 43 9.873 5.474 2.274 1.00 0.00 H new ATOM 0 HA THR A 43 9.286 8.221 2.974 1.00 0.00 H new ATOM 0 HB THR A 43 9.920 8.670 0.607 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.914 6.883 -0.539 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.317 8.149 0.904 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.587 8.780 2.399 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.903 7.037 2.230 1.00 0.00 H new ATOM 642 N GLU A 44 7.215 8.690 1.539 1.00 0.00 N ATOM 643 CA GLU A 44 5.866 8.884 1.031 1.00 0.00 C ATOM 644 C GLU A 44 5.717 8.291 -0.367 1.00 0.00 C ATOM 645 O GLU A 44 4.729 7.618 -0.667 1.00 0.00 O ATOM 646 CB GLU A 44 5.531 10.376 1.016 1.00 0.00 C ATOM 647 CG GLU A 44 5.498 11.005 2.402 1.00 0.00 C ATOM 648 CD GLU A 44 6.844 11.561 2.838 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.880 11.153 2.270 1.00 0.00 O ATOM 650 OE2 GLU A 44 6.875 12.404 3.757 1.00 0.00 O ATOM 0 H GLU A 44 7.679 9.552 1.826 1.00 0.00 H new ATOM 0 HA GLU A 44 5.169 8.366 1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.267 10.899 0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.562 10.518 0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.760 11.807 2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.169 10.259 3.125 1.00 0.00 H new ATOM 657 N GLU A 45 6.726 8.519 -1.202 1.00 0.00 N ATOM 658 CA GLU A 45 6.730 8.011 -2.570 1.00 0.00 C ATOM 659 C GLU A 45 6.682 6.484 -2.592 1.00 0.00 C ATOM 660 O GLU A 45 5.933 5.891 -3.372 1.00 0.00 O ATOM 661 CB GLU A 45 7.973 8.500 -3.311 1.00 0.00 C ATOM 662 CG GLU A 45 8.257 9.983 -3.121 1.00 0.00 C ATOM 663 CD GLU A 45 8.803 10.635 -4.374 1.00 0.00 C ATOM 664 OE1 GLU A 45 8.852 9.964 -5.430 1.00 0.00 O ATOM 665 OE2 GLU A 45 9.185 11.827 -4.313 1.00 0.00 O ATOM 0 H GLU A 45 7.557 9.056 -0.953 1.00 0.00 H new ATOM 0 HA GLU A 45 5.839 8.390 -3.071 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.836 7.928 -2.971 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.854 8.296 -4.375 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.339 10.490 -2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.971 10.111 -2.308 1.00 0.00 H new ATOM 672 N GLN A 46 7.476 5.856 -1.730 1.00 0.00 N ATOM 673 CA GLN A 46 7.542 4.398 -1.660 1.00 0.00 C ATOM 674 C GLN A 46 6.214 3.830 -1.179 1.00 0.00 C ATOM 675 O GLN A 46 5.689 2.873 -1.751 1.00 0.00 O ATOM 676 CB GLN A 46 8.663 3.960 -0.715 1.00 0.00 C ATOM 677 CG GLN A 46 10.044 3.996 -1.347 1.00 0.00 C ATOM 678 CD GLN A 46 10.690 2.628 -1.409 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.426 1.845 -2.319 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.541 2.332 -0.437 1.00 0.00 N ATOM 0 H GLN A 46 8.085 6.335 -1.067 1.00 0.00 H new ATOM 0 HA GLN A 46 7.751 4.016 -2.659 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.658 4.605 0.163 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.458 2.947 -0.368 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.968 4.404 -2.355 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.683 4.670 -0.777 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.731 3.012 0.299 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.006 1.424 -0.425 1.00 0.00 H new ATOM 689 N THR A 47 5.671 4.443 -0.135 1.00 0.00 N ATOM 690 CA THR A 47 4.409 4.007 0.447 1.00 0.00 C ATOM 691 C THR A 47 3.276 4.053 -0.578 1.00 0.00 C ATOM 692 O THR A 47 2.477 3.122 -0.672 1.00 0.00 O ATOM 693 CB THR A 47 4.033 4.873 1.665 1.00 0.00 C ATOM 694 OG1 THR A 47 5.202 5.156 2.443 1.00 0.00 O ATOM 695 CG2 THR A 47 3.005 4.169 2.533 1.00 0.00 C ATOM 0 H THR A 47 6.089 5.250 0.329 1.00 0.00 H new ATOM 0 HA THR A 47 4.546 2.975 0.771 1.00 0.00 H new ATOM 0 HB THR A 47 3.602 5.805 1.300 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.699 5.893 2.030 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.756 4.800 3.386 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.105 3.977 1.948 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.415 3.224 2.888 1.00 0.00 H new ATOM 703 N GLN A 48 3.220 5.134 -1.351 1.00 0.00 N ATOM 704 CA GLN A 48 2.188 5.288 -2.370 1.00 0.00 C ATOM 705 C GLN A 48 2.313 4.196 -3.433 1.00 0.00 C ATOM 706 O GLN A 48 1.314 3.627 -3.872 1.00 0.00 O ATOM 707 CB GLN A 48 2.289 6.681 -3.008 1.00 0.00 C ATOM 708 CG GLN A 48 1.700 6.778 -4.410 1.00 0.00 C ATOM 709 CD GLN A 48 0.245 7.207 -4.416 1.00 0.00 C ATOM 710 OE1 GLN A 48 -0.649 6.413 -4.702 1.00 0.00 O ATOM 711 NE2 GLN A 48 0.001 8.469 -4.105 1.00 0.00 N ATOM 0 H GLN A 48 3.875 5.914 -1.291 1.00 0.00 H new ATOM 0 HA GLN A 48 1.210 5.188 -1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.782 7.399 -2.364 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.338 6.974 -3.047 1.00 0.00 H new ATOM 0 HG2 GLN A 48 2.284 7.488 -4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.789 5.810 -4.903 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.772 9.095 -3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.958 8.816 -4.096 1.00 0.00 H new ATOM 720 N LYS A 49 3.546 3.896 -3.826 1.00 0.00 N ATOM 721 CA LYS A 49 3.805 2.881 -4.840 1.00 0.00 C ATOM 722 C LYS A 49 3.330 1.510 -4.369 1.00 0.00 C ATOM 723 O LYS A 49 2.709 0.759 -5.125 1.00 0.00 O ATOM 724 CB LYS A 49 5.295 2.832 -5.169 1.00 0.00 C ATOM 725 CG LYS A 49 5.664 3.585 -6.434 1.00 0.00 C ATOM 726 CD LYS A 49 6.423 2.702 -7.411 1.00 0.00 C ATOM 727 CE LYS A 49 7.926 2.820 -7.218 1.00 0.00 C ATOM 728 NZ LYS A 49 8.620 3.243 -8.464 1.00 0.00 N ATOM 0 H LYS A 49 4.385 4.343 -3.456 1.00 0.00 H new ATOM 0 HA LYS A 49 3.250 3.148 -5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.857 3.247 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.601 1.791 -5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.759 3.961 -6.911 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.273 4.452 -6.177 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.118 1.664 -7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.163 2.981 -8.432 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.134 3.540 -6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.325 1.860 -6.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.642 3.310 -8.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.444 2.544 -9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.259 4.171 -8.765 1.00 0.00 H new ATOM 742 N TRP A 50 3.623 1.194 -3.114 1.00 0.00 N ATOM 743 CA TRP A 50 3.212 -0.074 -2.529 1.00 0.00 C ATOM 744 C TRP A 50 1.691 -0.132 -2.394 1.00 0.00 C ATOM 745 O TRP A 50 1.068 -1.137 -2.741 1.00 0.00 O ATOM 746 CB TRP A 50 3.882 -0.263 -1.165 1.00 0.00 C ATOM 747 CG TRP A 50 3.624 -1.601 -0.540 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.434 -2.700 -0.577 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.475 -1.972 0.221 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.856 -3.731 0.123 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.649 -3.307 0.619 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.316 -1.299 0.606 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.702 -3.981 1.382 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.377 -1.962 1.359 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.573 -3.294 1.744 1.00 0.00 C ATOM 0 H TRP A 50 4.145 1.800 -2.481 1.00 0.00 H new ATOM 0 HA TRP A 50 3.526 -0.884 -3.188 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.958 -0.127 -1.278 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.532 0.516 -0.488 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.387 -2.751 -1.082 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.258 -4.659 0.253 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.158 -0.271 0.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.851 -5.009 1.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.525 -1.449 1.658 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.181 -3.790 2.338 1.00 0.00 H new ATOM 766 N PHE A 51 1.101 0.951 -1.890 1.00 0.00 N ATOM 767 CA PHE A 51 -0.351 1.040 -1.738 1.00 0.00 C ATOM 768 C PHE A 51 -1.039 0.808 -3.083 1.00 0.00 C ATOM 769 O PHE A 51 -2.051 0.110 -3.170 1.00 0.00 O ATOM 770 CB PHE A 51 -0.748 2.419 -1.189 1.00 0.00 C ATOM 771 CG PHE A 51 -0.968 2.457 0.304 1.00 0.00 C ATOM 772 CD1 PHE A 51 -0.004 1.977 1.171 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.138 2.982 0.835 1.00 0.00 C ATOM 774 CE1 PHE A 51 -0.197 2.015 2.538 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.338 3.025 2.205 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.365 2.537 3.055 1.00 0.00 C ATOM 0 H PHE A 51 1.607 1.780 -1.579 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.670 0.271 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.030 3.137 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.661 2.745 -1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 51 0.913 1.567 0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.902 3.361 0.172 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.566 1.636 3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.251 3.438 2.607 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.518 2.564 4.124 1.00 0.00 H new ATOM 786 N LYS A 52 -0.457 1.380 -4.134 1.00 0.00 N ATOM 787 CA LYS A 52 -1.006 1.282 -5.483 1.00 0.00 C ATOM 788 C LYS A 52 -1.075 -0.166 -5.964 1.00 0.00 C ATOM 789 O LYS A 52 -2.069 -0.577 -6.569 1.00 0.00 O ATOM 790 CB LYS A 52 -0.155 2.099 -6.456 1.00 0.00 C ATOM 791 CG LYS A 52 -0.719 3.476 -6.761 1.00 0.00 C ATOM 792 CD LYS A 52 0.369 4.437 -7.218 1.00 0.00 C ATOM 793 CE LYS A 52 0.093 4.972 -8.614 1.00 0.00 C ATOM 794 NZ LYS A 52 0.401 6.422 -8.720 1.00 0.00 N ATOM 0 H LYS A 52 0.405 1.922 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.021 1.678 -5.452 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.847 2.211 -6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.053 1.544 -7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.482 3.394 -7.535 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.208 3.875 -5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.439 5.268 -6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.333 3.928 -7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.690 4.420 -9.340 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.954 4.803 -8.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.200 6.750 -9.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.187 6.952 -8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.406 6.580 -8.503 1.00 0.00 H new ATOM 808 N GLN A 53 -0.030 -0.943 -5.696 1.00 0.00 N ATOM 809 CA GLN A 53 0.029 -2.319 -6.179 1.00 0.00 C ATOM 810 C GLN A 53 -0.989 -3.197 -5.456 1.00 0.00 C ATOM 811 O GLN A 53 -1.559 -4.118 -6.047 1.00 0.00 O ATOM 812 CB GLN A 53 1.454 -2.886 -6.054 1.00 0.00 C ATOM 813 CG GLN A 53 1.845 -3.355 -4.659 1.00 0.00 C ATOM 814 CD GLN A 53 1.959 -4.863 -4.557 1.00 0.00 C ATOM 815 OE1 GLN A 53 1.022 -5.541 -4.137 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.107 -5.399 -4.936 1.00 0.00 N ATOM 0 H GLN A 53 0.781 -0.647 -5.152 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.232 -2.318 -7.237 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.556 -3.724 -6.744 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.162 -2.121 -6.374 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.798 -2.904 -4.383 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.105 -3.002 -3.941 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.860 -4.802 -5.279 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.239 -6.409 -4.886 1.00 0.00 H new ATOM 825 N ARG A 54 -1.243 -2.893 -4.188 1.00 0.00 N ATOM 826 CA ARG A 54 -2.238 -3.627 -3.418 1.00 0.00 C ATOM 827 C ARG A 54 -3.634 -3.307 -3.919 1.00 0.00 C ATOM 828 O ARG A 54 -4.496 -4.179 -3.974 1.00 0.00 O ATOM 829 CB ARG A 54 -2.156 -3.282 -1.937 1.00 0.00 C ATOM 830 CG ARG A 54 -0.826 -3.605 -1.313 1.00 0.00 C ATOM 831 CD ARG A 54 -0.758 -5.057 -0.867 1.00 0.00 C ATOM 832 NE ARG A 54 0.309 -5.787 -1.544 1.00 0.00 N ATOM 833 CZ ARG A 54 1.048 -6.738 -0.976 1.00 0.00 C ATOM 834 NH1 ARG A 54 0.853 -7.087 0.293 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.990 -7.344 -1.686 1.00 0.00 N ATOM 0 H ARG A 54 -0.775 -2.146 -3.674 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.031 -4.690 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.359 -2.219 -1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.938 -3.822 -1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.029 -3.405 -2.029 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.656 -2.952 -0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.599 -5.098 0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.713 -5.543 -1.067 1.00 0.00 H new ATOM 0 HE ARG A 54 0.502 -5.553 -2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.130 -6.624 0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.427 -7.817 0.715 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.144 -7.081 -2.659 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.561 -8.074 -1.259 1.00 0.00 H new ATOM 849 N LEU A 55 -3.842 -2.044 -4.274 1.00 0.00 N ATOM 850 CA LEU A 55 -5.130 -1.586 -4.777 1.00 0.00 C ATOM 851 C LEU A 55 -5.515 -2.347 -6.039 1.00 0.00 C ATOM 852 O LEU A 55 -6.670 -2.742 -6.214 1.00 0.00 O ATOM 853 CB LEU A 55 -5.073 -0.085 -5.063 1.00 0.00 C ATOM 854 CG LEU A 55 -6.424 0.628 -5.077 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.906 0.884 -3.660 1.00 0.00 C ATOM 856 CD2 LEU A 55 -6.325 1.935 -5.847 1.00 0.00 C ATOM 0 H LEU A 55 -3.130 -1.316 -4.222 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.888 -1.776 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.439 0.387 -4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.591 0.066 -6.029 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.148 -0.016 -5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.870 1.393 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.013 -0.065 -3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.182 1.509 -3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.296 2.431 -5.848 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.587 2.582 -5.372 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.021 1.730 -6.874 1.00 0.00 H new ATOM 868 N ALA A 56 -4.538 -2.557 -6.913 1.00 0.00 N ATOM 869 CA ALA A 56 -4.757 -3.311 -8.140 1.00 0.00 C ATOM 870 C ALA A 56 -5.096 -4.762 -7.824 1.00 0.00 C ATOM 871 O ALA A 56 -6.042 -5.325 -8.375 1.00 0.00 O ATOM 872 CB ALA A 56 -3.528 -3.228 -9.035 1.00 0.00 C ATOM 0 H ALA A 56 -3.585 -2.215 -6.794 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.602 -2.873 -8.671 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.704 -3.796 -9.949 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.331 -2.186 -9.287 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.667 -3.643 -8.511 1.00 0.00 H new ATOM 878 N GLU A 57 -4.328 -5.351 -6.914 1.00 0.00 N ATOM 879 CA GLU A 57 -4.535 -6.735 -6.506 1.00 0.00 C ATOM 880 C GLU A 57 -5.893 -6.905 -5.828 1.00 0.00 C ATOM 881 O GLU A 57 -6.619 -7.852 -6.117 1.00 0.00 O ATOM 882 CB GLU A 57 -3.410 -7.179 -5.567 1.00 0.00 C ATOM 883 CG GLU A 57 -3.699 -8.472 -4.824 1.00 0.00 C ATOM 884 CD GLU A 57 -3.650 -9.690 -5.723 1.00 0.00 C ATOM 885 OE1 GLU A 57 -2.580 -9.959 -6.306 1.00 0.00 O ATOM 886 OE2 GLU A 57 -4.677 -10.393 -5.833 1.00 0.00 O ATOM 0 H GLU A 57 -3.551 -4.887 -6.442 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.521 -7.363 -7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.495 -7.302 -6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.224 -6.388 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.975 -8.592 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.684 -8.407 -4.361 1.00 0.00 H new