USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 24 HIS : no HD1:sc= -1.59 K(o=-2.4,f=-3.2!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.855 USER MOD Single : A 19 MET CE :methyl -126:sc= -0.355 (180deg=-2.12!) USER MOD Single : A 28 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.00687) USER MOD Single : A 33 THR OG1 : rot -17:sc= 0.282 USER MOD Single : A 36 LYS NZ :NH3+ -147:sc= 0.485 (180deg=-0.0643) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0315 USER MOD Single : A 46 HIS : no HD1:sc= -0.172 X(o=-0.17,f=0.034) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.170 2.073 1.431 1.00 0.00 N ATOM 114 CA LEU A 12 -8.870 2.169 2.085 1.00 0.00 C ATOM 115 C LEU A 12 -8.090 3.375 1.571 1.00 0.00 C ATOM 116 O LEU A 12 -7.167 3.857 2.229 1.00 0.00 O ATOM 117 CB LEU A 12 -8.065 0.889 1.854 1.00 0.00 C ATOM 118 CG LEU A 12 -8.276 -0.230 2.874 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.042 0.283 4.286 1.00 0.00 C ATOM 120 CD2 LEU A 12 -9.675 -0.815 2.741 1.00 0.00 C ATOM 0 HA LEU A 12 -9.037 2.297 3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.311 0.503 0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.006 1.147 1.841 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.553 -1.020 2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.197 -0.528 4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.021 0.653 4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.741 1.092 4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.808 -1.610 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.414 -0.033 2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.806 -1.221 1.738 1.00 0.00 H new ATOM 132 N LEU A 13 -8.467 3.858 0.393 1.00 0.00 N ATOM 133 CA LEU A 13 -7.805 5.010 -0.209 1.00 0.00 C ATOM 134 C LEU A 13 -8.192 6.299 0.510 1.00 0.00 C ATOM 135 O LEU A 13 -7.396 7.232 0.600 1.00 0.00 O ATOM 136 CB LEU A 13 -8.164 5.112 -1.693 1.00 0.00 C ATOM 137 CG LEU A 13 -7.332 4.254 -2.646 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.875 4.691 -2.623 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.454 2.781 -2.282 1.00 0.00 C ATOM 0 H LEU A 13 -9.228 3.470 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.728 4.871 -0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.212 4.839 -1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.069 6.154 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.716 4.391 -3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.298 4.069 -3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.803 5.734 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.479 4.584 -1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.855 2.185 -2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.096 2.627 -1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.498 2.475 -2.350 1.00 0.00 H new ATOM 151 N GLU A 14 -9.418 6.340 1.020 1.00 0.00 N ATOM 152 CA GLU A 14 -9.910 7.514 1.732 1.00 0.00 C ATOM 153 C GLU A 14 -8.839 8.071 2.666 1.00 0.00 C ATOM 154 O GLU A 14 -8.427 9.226 2.560 1.00 0.00 O ATOM 155 CB GLU A 14 -11.167 7.164 2.531 1.00 0.00 C ATOM 156 CG GLU A 14 -12.460 7.438 1.781 1.00 0.00 C ATOM 157 CD GLU A 14 -13.667 7.483 2.698 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.653 6.781 3.731 1.00 0.00 O ATOM 159 OE2 GLU A 14 -14.626 8.219 2.382 1.00 0.00 O ATOM 0 H GLU A 14 -10.089 5.575 0.954 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.158 8.277 0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.132 6.109 2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.168 7.734 3.460 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.375 8.387 1.252 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.609 6.665 1.027 1.00 0.00 H new ATOM 166 N PRO A 15 -8.377 7.231 3.604 1.00 0.00 N ATOM 167 CA PRO A 15 -7.349 7.616 4.575 1.00 0.00 C ATOM 168 C PRO A 15 -5.981 7.802 3.928 1.00 0.00 C ATOM 169 O PRO A 15 -5.237 8.719 4.278 1.00 0.00 O ATOM 170 CB PRO A 15 -7.324 6.438 5.552 1.00 0.00 C ATOM 171 CG PRO A 15 -7.821 5.278 4.759 1.00 0.00 C ATOM 172 CD PRO A 15 -8.823 5.839 3.789 1.00 0.00 C ATOM 0 HA PRO A 15 -7.572 8.573 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.317 6.258 5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.959 6.628 6.417 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.003 4.785 4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.280 4.531 5.406 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.823 5.289 2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.837 5.791 4.186 1.00 0.00 H new ATOM 180 N LEU A 16 -5.655 6.927 2.984 1.00 0.00 N ATOM 181 CA LEU A 16 -4.375 6.994 2.287 1.00 0.00 C ATOM 182 C LEU A 16 -4.347 8.168 1.313 1.00 0.00 C ATOM 183 O LEU A 16 -3.286 8.553 0.819 1.00 0.00 O ATOM 184 CB LEU A 16 -4.112 5.688 1.535 1.00 0.00 C ATOM 185 CG LEU A 16 -3.991 4.431 2.397 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.711 3.213 1.530 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.900 4.604 3.444 1.00 0.00 C ATOM 0 H LEU A 16 -6.259 6.162 2.683 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.592 7.142 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.918 5.536 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.192 5.801 0.961 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.939 4.275 2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.628 2.328 2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.526 3.077 0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.777 3.360 0.987 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.829 3.699 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.946 4.786 2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.143 5.451 4.086 1.00 0.00 H new ATOM 199 N LEU A 17 -5.518 8.735 1.044 1.00 0.00 N ATOM 200 CA LEU A 17 -5.627 9.868 0.131 1.00 0.00 C ATOM 201 C LEU A 17 -5.631 11.186 0.898 1.00 0.00 C ATOM 202 O LEU A 17 -4.938 12.133 0.527 1.00 0.00 O ATOM 203 CB LEU A 17 -6.900 9.750 -0.709 1.00 0.00 C ATOM 204 CG LEU A 17 -6.885 8.683 -1.804 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.276 8.500 -2.390 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.889 9.052 -2.894 1.00 0.00 C ATOM 0 H LEU A 17 -6.405 8.429 1.445 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.760 9.856 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.735 9.543 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.096 10.716 -1.174 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.573 7.738 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.246 7.737 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.964 8.190 -1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.617 9.442 -2.819 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.891 8.282 -3.665 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.170 10.008 -3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.891 9.131 -2.463 1.00 0.00 H new ATOM 218 N ALA A 18 -6.414 11.239 1.970 1.00 0.00 N ATOM 219 CA ALA A 18 -6.504 12.440 2.792 1.00 0.00 C ATOM 220 C ALA A 18 -5.164 12.760 3.445 1.00 0.00 C ATOM 221 O ALA A 18 -4.908 13.900 3.832 1.00 0.00 O ATOM 222 CB ALA A 18 -7.584 12.275 3.851 1.00 0.00 C ATOM 0 H ALA A 18 -6.995 10.464 2.290 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.771 13.275 2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.640 13.179 4.457 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.545 12.103 3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.341 11.425 4.489 1.00 0.00 H new ATOM 228 N MET A 19 -4.312 11.747 3.565 1.00 0.00 N ATOM 229 CA MET A 19 -2.997 11.922 4.171 1.00 0.00 C ATOM 230 C MET A 19 -2.055 12.656 3.222 1.00 0.00 C ATOM 231 O MET A 19 -1.098 13.297 3.655 1.00 0.00 O ATOM 232 CB MET A 19 -2.402 10.565 4.551 1.00 0.00 C ATOM 233 CG MET A 19 -3.099 9.905 5.730 1.00 0.00 C ATOM 234 SD MET A 19 -2.362 10.355 7.313 1.00 0.00 S ATOM 235 CE MET A 19 -1.736 8.768 7.858 1.00 0.00 C ATOM 0 H MET A 19 -4.509 10.797 3.251 1.00 0.00 H new ATOM 0 HA MET A 19 -3.117 12.523 5.073 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.455 9.900 3.689 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.346 10.694 4.789 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.152 10.188 5.730 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.060 8.822 5.610 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.121 8.547 8.854 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.059 7.992 7.164 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.647 8.797 7.888 1.00 0.00 H new ATOM 245 N GLY A 20 -2.332 12.558 1.926 1.00 0.00 N ATOM 246 CA GLY A 20 -1.499 13.217 0.937 1.00 0.00 C ATOM 247 C GLY A 20 -1.029 12.270 -0.149 1.00 0.00 C ATOM 248 O GLY A 20 -0.775 12.687 -1.279 1.00 0.00 O ATOM 0 H GLY A 20 -3.119 12.034 1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.057 14.036 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.633 13.657 1.431 1.00 0.00 H new ATOM 252 N PHE A 21 -0.910 10.992 0.194 1.00 0.00 N ATOM 253 CA PHE A 21 -0.464 9.983 -0.760 1.00 0.00 C ATOM 254 C PHE A 21 -1.462 9.838 -1.905 1.00 0.00 C ATOM 255 O PHE A 21 -2.677 9.882 -1.712 1.00 0.00 O ATOM 256 CB PHE A 21 -0.275 8.636 -0.059 1.00 0.00 C ATOM 257 CG PHE A 21 0.402 8.745 1.277 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.783 8.828 1.364 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.341 8.765 2.446 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.408 8.928 2.593 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.279 8.866 3.677 1.00 0.00 C ATOM 262 CZ PHE A 21 1.655 8.948 3.751 1.00 0.00 C ATOM 0 H PHE A 21 -1.116 10.630 1.125 1.00 0.00 H new ATOM 0 HA PHE A 21 0.491 10.307 -1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.249 8.165 0.074 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.312 7.980 -0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.377 8.814 0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.418 8.701 2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.485 8.990 2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.313 8.881 4.580 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.142 9.028 4.712 1.00 0.00 H new ATOM 272 N PRO A 22 -0.938 9.661 -3.127 1.00 0.00 N ATOM 273 CA PRO A 22 -1.764 9.506 -4.328 1.00 0.00 C ATOM 274 C PRO A 22 -2.512 8.177 -4.349 1.00 0.00 C ATOM 275 O PRO A 22 -2.635 7.506 -3.324 1.00 0.00 O ATOM 276 CB PRO A 22 -0.746 9.565 -5.469 1.00 0.00 C ATOM 277 CG PRO A 22 0.537 9.120 -4.856 1.00 0.00 C ATOM 278 CD PRO A 22 0.502 9.598 -3.431 1.00 0.00 C ATOM 0 HA PRO A 22 -2.539 10.270 -4.391 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.037 8.914 -6.293 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.663 10.574 -5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.636 8.035 -4.902 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.390 9.541 -5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.024 8.912 -2.764 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.979 10.572 -3.322 1.00 0.00 H new ATOM 286 N VAL A 23 -3.010 7.802 -5.523 1.00 0.00 N ATOM 287 CA VAL A 23 -3.745 6.553 -5.678 1.00 0.00 C ATOM 288 C VAL A 23 -2.803 5.397 -5.998 1.00 0.00 C ATOM 289 O VAL A 23 -2.759 4.399 -5.278 1.00 0.00 O ATOM 290 CB VAL A 23 -4.805 6.659 -6.790 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.248 5.275 -7.240 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.995 7.479 -6.314 1.00 0.00 C ATOM 0 H VAL A 23 -2.918 8.346 -6.381 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.244 6.360 -4.728 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.360 7.168 -7.645 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.997 5.370 -8.026 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.389 4.724 -7.623 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.676 4.737 -6.394 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.735 7.544 -7.112 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.442 7.000 -5.443 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.662 8.482 -6.045 1.00 0.00 H new ATOM 302 N HIS A 24 -2.049 5.540 -7.084 1.00 0.00 N ATOM 303 CA HIS A 24 -1.105 4.508 -7.500 1.00 0.00 C ATOM 304 C HIS A 24 -0.229 4.069 -6.331 1.00 0.00 C ATOM 305 O HIS A 24 0.095 2.889 -6.192 1.00 0.00 O ATOM 306 CB HIS A 24 -0.230 5.019 -8.645 1.00 0.00 C ATOM 307 CG HIS A 24 -0.001 6.499 -8.609 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.415 7.349 -9.613 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.600 7.280 -7.681 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.076 8.588 -9.305 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.541 8.573 -8.137 1.00 0.00 N ATOM 0 H HIS A 24 -2.073 6.359 -7.691 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.676 3.646 -7.846 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.733 4.510 -8.611 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.697 4.755 -9.594 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.043 6.947 -6.754 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.270 9.464 -9.906 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.913 9.390 -7.653 1.00 0.00 H new ATOM 320 N THR A 25 0.152 5.027 -5.491 1.00 0.00 N ATOM 321 CA THR A 25 0.992 4.740 -4.335 1.00 0.00 C ATOM 322 C THR A 25 0.194 4.053 -3.233 1.00 0.00 C ATOM 323 O THR A 25 0.541 2.957 -2.794 1.00 0.00 O ATOM 324 CB THR A 25 1.626 6.025 -3.769 1.00 0.00 C ATOM 325 OG1 THR A 25 2.392 6.681 -4.785 1.00 0.00 O ATOM 326 CG2 THR A 25 2.519 5.708 -2.579 1.00 0.00 C ATOM 0 H THR A 25 -0.108 6.008 -5.590 1.00 0.00 H new ATOM 0 HA THR A 25 1.783 4.073 -4.677 1.00 0.00 H new ATOM 0 HB THR A 25 0.824 6.684 -3.436 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.790 7.498 -4.418 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.956 6.630 -2.196 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.927 5.234 -1.796 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.315 5.032 -2.891 1.00 0.00 H new ATOM 334 N ALA A 26 -0.877 4.704 -2.790 1.00 0.00 N ATOM 335 CA ALA A 26 -1.726 4.153 -1.741 1.00 0.00 C ATOM 336 C ALA A 26 -2.138 2.721 -2.063 1.00 0.00 C ATOM 337 O ALA A 26 -2.303 1.894 -1.164 1.00 0.00 O ATOM 338 CB ALA A 26 -2.956 5.027 -1.544 1.00 0.00 C ATOM 0 H ALA A 26 -1.177 5.613 -3.141 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.152 4.138 -0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.581 4.604 -0.758 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.646 6.032 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.523 5.072 -2.474 1.00 0.00 H new ATOM 344 N LEU A 27 -2.303 2.433 -3.349 1.00 0.00 N ATOM 345 CA LEU A 27 -2.697 1.099 -3.790 1.00 0.00 C ATOM 346 C LEU A 27 -1.566 0.098 -3.575 1.00 0.00 C ATOM 347 O LEU A 27 -1.792 -1.022 -3.117 1.00 0.00 O ATOM 348 CB LEU A 27 -3.095 1.126 -5.266 1.00 0.00 C ATOM 349 CG LEU A 27 -4.318 1.975 -5.616 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.228 2.475 -7.050 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.598 1.179 -5.406 1.00 0.00 C ATOM 0 H LEU A 27 -2.170 3.105 -4.105 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.554 0.784 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.246 1.492 -5.844 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.284 0.102 -5.590 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.338 2.839 -4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.107 3.077 -7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.331 3.082 -7.168 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.182 1.624 -7.730 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.458 1.799 -5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.586 0.296 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.668 0.871 -4.363 1.00 0.00 H new ATOM 363 N LYS A 28 -0.347 0.511 -3.906 1.00 0.00 N ATOM 364 CA LYS A 28 0.821 -0.347 -3.746 1.00 0.00 C ATOM 365 C LYS A 28 0.974 -0.794 -2.296 1.00 0.00 C ATOM 366 O LYS A 28 1.121 -1.983 -2.015 1.00 0.00 O ATOM 367 CB LYS A 28 2.085 0.388 -4.200 1.00 0.00 C ATOM 368 CG LYS A 28 2.409 0.190 -5.670 1.00 0.00 C ATOM 369 CD LYS A 28 3.594 1.039 -6.100 1.00 0.00 C ATOM 370 CE LYS A 28 3.149 2.408 -6.592 1.00 0.00 C ATOM 371 NZ LYS A 28 2.804 2.390 -8.041 1.00 0.00 N ATOM 0 H LYS A 28 -0.142 1.435 -4.287 1.00 0.00 H new ATOM 0 HA LYS A 28 0.679 -1.231 -4.367 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.966 1.453 -4.003 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.929 0.046 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.627 -0.862 -5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.538 0.447 -6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.281 1.158 -5.262 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.142 0.527 -6.891 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.284 2.737 -6.017 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.944 3.133 -6.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.254 3.199 -8.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.145 1.505 -8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.772 2.453 -8.153 1.00 0.00 H new ATOM 385 N ALA A 29 0.936 0.166 -1.378 1.00 0.00 N ATOM 386 CA ALA A 29 1.066 -0.130 0.043 1.00 0.00 C ATOM 387 C ALA A 29 -0.058 -1.044 0.519 1.00 0.00 C ATOM 388 O ALA A 29 0.162 -1.945 1.330 1.00 0.00 O ATOM 389 CB ALA A 29 1.079 1.159 0.852 1.00 0.00 C ATOM 0 H ALA A 29 0.816 1.156 -1.593 1.00 0.00 H new ATOM 0 HA ALA A 29 2.011 -0.651 0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.177 0.923 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.921 1.777 0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.149 1.702 0.686 1.00 0.00 H new ATOM 395 N LEU A 30 -1.262 -0.808 0.010 1.00 0.00 N ATOM 396 CA LEU A 30 -2.421 -1.610 0.384 1.00 0.00 C ATOM 397 C LEU A 30 -2.234 -3.065 -0.033 1.00 0.00 C ATOM 398 O LEU A 30 -2.276 -3.970 0.799 1.00 0.00 O ATOM 399 CB LEU A 30 -3.688 -1.042 -0.260 1.00 0.00 C ATOM 400 CG LEU A 30 -4.317 0.160 0.444 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.280 0.880 -0.487 1.00 0.00 C ATOM 402 CD2 LEU A 30 -5.030 -0.279 1.715 1.00 0.00 C ATOM 0 H LEU A 30 -1.461 -0.068 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.523 -1.572 1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.453 -0.755 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.432 -1.837 -0.313 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.522 0.853 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.718 1.733 0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.742 1.229 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.071 0.195 -0.792 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.472 0.590 2.203 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.815 -0.992 1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.315 -0.749 2.390 1.00 0.00 H new ATOM 414 N ALA A 31 -2.024 -3.282 -1.328 1.00 0.00 N ATOM 415 CA ALA A 31 -1.826 -4.627 -1.855 1.00 0.00 C ATOM 416 C ALA A 31 -0.627 -5.302 -1.198 1.00 0.00 C ATOM 417 O ALA A 31 -0.579 -6.526 -1.082 1.00 0.00 O ATOM 418 CB ALA A 31 -1.646 -4.580 -3.365 1.00 0.00 C ATOM 0 H ALA A 31 -1.987 -2.544 -2.031 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.713 -5.216 -1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.499 -5.591 -3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.534 -4.145 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.776 -3.970 -3.609 1.00 0.00 H new ATOM 424 N ALA A 32 0.340 -4.496 -0.770 1.00 0.00 N ATOM 425 CA ALA A 32 1.538 -5.017 -0.124 1.00 0.00 C ATOM 426 C ALA A 32 1.235 -5.491 1.293 1.00 0.00 C ATOM 427 O ALA A 32 1.618 -6.594 1.685 1.00 0.00 O ATOM 428 CB ALA A 32 2.630 -3.957 -0.106 1.00 0.00 C ATOM 0 H ALA A 32 0.317 -3.480 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 32 1.888 -5.875 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.519 -4.359 0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.874 -3.668 -1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.280 -3.083 0.444 1.00 0.00 H new ATOM 434 N THR A 33 0.547 -4.651 2.060 1.00 0.00 N ATOM 435 CA THR A 33 0.194 -4.984 3.434 1.00 0.00 C ATOM 436 C THR A 33 -0.917 -6.027 3.480 1.00 0.00 C ATOM 437 O THR A 33 -1.032 -6.784 4.443 1.00 0.00 O ATOM 438 CB THR A 33 -0.257 -3.736 4.216 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.437 -3.186 3.623 1.00 0.00 O ATOM 440 CG2 THR A 33 0.843 -2.685 4.239 1.00 0.00 C ATOM 0 H THR A 33 0.223 -3.734 1.752 1.00 0.00 H new ATOM 0 HA THR A 33 1.091 -5.392 3.900 1.00 0.00 H new ATOM 0 HB THR A 33 -0.473 -4.036 5.242 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.548 -3.548 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.501 -1.813 4.797 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.731 -3.098 4.719 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.086 -2.390 3.218 1.00 0.00 H new ATOM 448 N GLY A 34 -1.733 -6.062 2.430 1.00 0.00 N ATOM 449 CA GLY A 34 -2.824 -7.017 2.371 1.00 0.00 C ATOM 450 C GLY A 34 -4.162 -6.391 2.712 1.00 0.00 C ATOM 451 O GLY A 34 -5.020 -7.035 3.316 1.00 0.00 O ATOM 0 H GLY A 34 -1.658 -5.446 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.872 -7.447 1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.623 -7.836 3.061 1.00 0.00 H new ATOM 455 N ARG A 35 -4.339 -5.132 2.326 1.00 0.00 N ATOM 456 CA ARG A 35 -5.581 -4.418 2.597 1.00 0.00 C ATOM 457 C ARG A 35 -6.085 -4.719 4.006 1.00 0.00 C ATOM 458 O ARG A 35 -7.274 -4.965 4.212 1.00 0.00 O ATOM 459 CB ARG A 35 -6.648 -4.799 1.570 1.00 0.00 C ATOM 460 CG ARG A 35 -6.303 -4.381 0.150 1.00 0.00 C ATOM 461 CD ARG A 35 -7.066 -5.206 -0.875 1.00 0.00 C ATOM 462 NE ARG A 35 -7.109 -4.553 -2.181 1.00 0.00 N ATOM 463 CZ ARG A 35 -7.356 -5.197 -3.316 1.00 0.00 C ATOM 464 NH1 ARG A 35 -7.581 -6.503 -3.306 1.00 0.00 N ATOM 465 NH2 ARG A 35 -7.379 -4.533 -4.465 1.00 0.00 N ATOM 0 H ARG A 35 -3.639 -4.585 1.825 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.380 -3.349 2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.796 -5.879 1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.595 -4.340 1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.535 -3.325 0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.232 -4.496 -0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.597 -6.185 -0.974 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.083 -5.375 -0.520 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.940 -3.548 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.565 -7.017 -2.425 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.770 -6.995 -4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.207 -3.528 -4.477 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.569 -5.028 -5.336 1.00 0.00 H new ATOM 479 N LYS A 36 -5.173 -4.699 4.972 1.00 0.00 N ATOM 480 CA LYS A 36 -5.524 -4.969 6.361 1.00 0.00 C ATOM 481 C LYS A 36 -6.115 -3.729 7.024 1.00 0.00 C ATOM 482 O LYS A 36 -7.150 -3.800 7.687 1.00 0.00 O ATOM 483 CB LYS A 36 -4.291 -5.437 7.138 1.00 0.00 C ATOM 484 CG LYS A 36 -4.057 -6.936 7.061 1.00 0.00 C ATOM 485 CD LYS A 36 -3.317 -7.448 8.286 1.00 0.00 C ATOM 486 CE LYS A 36 -1.819 -7.209 8.173 1.00 0.00 C ATOM 487 NZ LYS A 36 -1.185 -8.121 7.182 1.00 0.00 N ATOM 0 H LYS A 36 -4.185 -4.498 4.818 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.275 -5.759 6.373 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.412 -4.920 6.754 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.399 -5.148 8.183 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.014 -7.450 6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.484 -7.170 6.164 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.700 -6.951 9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.508 -8.514 8.409 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.637 -6.174 7.882 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.354 -7.353 9.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.219 -8.351 7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.743 -8.996 7.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.150 -7.654 6.253 1.00 0.00 H new ATOM 501 N THR A 37 -5.452 -2.592 6.840 1.00 0.00 N ATOM 502 CA THR A 37 -5.912 -1.336 7.419 1.00 0.00 C ATOM 503 C THR A 37 -5.104 -0.157 6.889 1.00 0.00 C ATOM 504 O THR A 37 -3.959 -0.317 6.466 1.00 0.00 O ATOM 505 CB THR A 37 -5.816 -1.359 8.957 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.261 -0.108 9.494 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.388 -1.630 9.406 1.00 0.00 C ATOM 0 H THR A 37 -4.594 -2.515 6.294 1.00 0.00 H new ATOM 0 HA THR A 37 -6.956 -1.217 7.128 1.00 0.00 H new ATOM 0 HB THR A 37 -6.455 -2.161 9.327 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.199 -0.131 10.472 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.345 -1.642 10.495 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.062 -2.596 9.020 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.732 -0.847 9.025 1.00 0.00 H new ATOM 515 N ALA A 38 -5.708 1.026 6.914 1.00 0.00 N ATOM 516 CA ALA A 38 -5.043 2.233 6.438 1.00 0.00 C ATOM 517 C ALA A 38 -3.662 2.384 7.067 1.00 0.00 C ATOM 518 O ALA A 38 -2.675 2.615 6.370 1.00 0.00 O ATOM 519 CB ALA A 38 -5.896 3.458 6.734 1.00 0.00 C ATOM 0 H ALA A 38 -6.656 1.175 7.259 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.915 2.145 5.359 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.387 4.352 6.373 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.859 3.361 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.054 3.540 7.809 1.00 0.00 H new ATOM 525 N GLU A 39 -3.601 2.252 8.388 1.00 0.00 N ATOM 526 CA GLU A 39 -2.340 2.376 9.110 1.00 0.00 C ATOM 527 C GLU A 39 -1.267 1.487 8.488 1.00 0.00 C ATOM 528 O GLU A 39 -0.156 1.938 8.214 1.00 0.00 O ATOM 529 CB GLU A 39 -2.532 2.007 10.583 1.00 0.00 C ATOM 530 CG GLU A 39 -3.612 2.818 11.278 1.00 0.00 C ATOM 531 CD GLU A 39 -3.402 2.907 12.777 1.00 0.00 C ATOM 532 OE1 GLU A 39 -2.517 3.675 13.208 1.00 0.00 O ATOM 533 OE2 GLU A 39 -4.123 2.208 13.519 1.00 0.00 O ATOM 0 H GLU A 39 -4.409 2.059 8.980 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.012 3.413 9.042 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.782 0.948 10.654 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.588 2.148 11.110 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.633 3.823 10.858 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.584 2.368 11.077 1.00 0.00 H new ATOM 540 N GLU A 40 -1.610 0.221 8.267 1.00 0.00 N ATOM 541 CA GLU A 40 -0.676 -0.731 7.678 1.00 0.00 C ATOM 542 C GLU A 40 0.004 -0.136 6.449 1.00 0.00 C ATOM 543 O GLU A 40 1.225 -0.198 6.311 1.00 0.00 O ATOM 544 CB GLU A 40 -1.402 -2.023 7.299 1.00 0.00 C ATOM 545 CG GLU A 40 -1.423 -3.058 8.410 1.00 0.00 C ATOM 546 CD GLU A 40 -0.230 -3.993 8.360 1.00 0.00 C ATOM 547 OE1 GLU A 40 -0.029 -4.641 7.311 1.00 0.00 O ATOM 548 OE2 GLU A 40 0.501 -4.077 9.369 1.00 0.00 O ATOM 0 H GLU A 40 -2.527 -0.168 8.487 1.00 0.00 H new ATOM 0 HA GLU A 40 0.089 -0.958 8.420 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.427 -1.784 7.017 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.922 -2.455 6.421 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.441 -2.550 9.374 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.341 -3.642 8.340 1.00 0.00 H new ATOM 555 N ALA A 41 -0.796 0.440 5.557 1.00 0.00 N ATOM 556 CA ALA A 41 -0.273 1.047 4.340 1.00 0.00 C ATOM 557 C ALA A 41 0.826 2.055 4.658 1.00 0.00 C ATOM 558 O ALA A 41 1.858 2.097 3.987 1.00 0.00 O ATOM 559 CB ALA A 41 -1.395 1.714 3.558 1.00 0.00 C ATOM 0 H ALA A 41 -1.810 0.499 5.655 1.00 0.00 H new ATOM 0 HA ALA A 41 0.161 0.257 3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.990 2.163 2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.144 0.969 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.856 2.488 4.172 1.00 0.00 H new ATOM 565 N LEU A 42 0.597 2.868 5.684 1.00 0.00 N ATOM 566 CA LEU A 42 1.568 3.878 6.091 1.00 0.00 C ATOM 567 C LEU A 42 2.893 3.233 6.483 1.00 0.00 C ATOM 568 O LEU A 42 3.964 3.758 6.179 1.00 0.00 O ATOM 569 CB LEU A 42 1.021 4.697 7.261 1.00 0.00 C ATOM 570 CG LEU A 42 0.167 5.910 6.890 1.00 0.00 C ATOM 571 CD1 LEU A 42 1.036 7.021 6.321 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.916 5.516 5.896 1.00 0.00 C ATOM 0 H LEU A 42 -0.252 2.847 6.249 1.00 0.00 H new ATOM 0 HA LEU A 42 1.744 4.540 5.243 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.425 4.038 7.893 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.862 5.041 7.863 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.315 6.281 7.795 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.411 7.876 6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.774 7.323 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.547 6.662 5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.514 6.392 5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.453 5.119 4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.557 4.754 6.340 1.00 0.00 H new ATOM 584 N ALA A 43 2.813 2.090 7.156 1.00 0.00 N ATOM 585 CA ALA A 43 4.006 1.371 7.585 1.00 0.00 C ATOM 586 C ALA A 43 4.793 0.849 6.388 1.00 0.00 C ATOM 587 O ALA A 43 6.014 0.701 6.453 1.00 0.00 O ATOM 588 CB ALA A 43 3.627 0.224 8.511 1.00 0.00 C ATOM 0 H ALA A 43 1.934 1.642 7.416 1.00 0.00 H new ATOM 0 HA ALA A 43 4.643 2.068 8.130 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.528 -0.304 8.824 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.115 0.619 9.389 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.966 -0.465 7.985 1.00 0.00 H new ATOM 594 N TRP A 44 4.087 0.571 5.298 1.00 0.00 N ATOM 595 CA TRP A 44 4.721 0.065 4.086 1.00 0.00 C ATOM 596 C TRP A 44 5.252 1.209 3.230 1.00 0.00 C ATOM 597 O TRP A 44 6.234 1.050 2.503 1.00 0.00 O ATOM 598 CB TRP A 44 3.728 -0.773 3.279 1.00 0.00 C ATOM 599 CG TRP A 44 4.307 -1.319 2.008 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.742 -2.594 1.787 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.514 -0.605 0.785 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.208 -2.716 0.500 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.078 -1.510 -0.136 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.276 0.710 0.377 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.407 -1.139 -1.437 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.604 1.077 -0.915 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.164 0.155 -1.809 1.00 0.00 C ATOM 0 H TRP A 44 3.076 0.687 5.228 1.00 0.00 H new ATOM 0 HA TRP A 44 5.562 -0.563 4.381 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.377 -1.601 3.895 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.857 -0.162 3.040 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.723 -3.390 2.517 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.589 -3.567 0.086 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.843 1.427 1.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.839 -1.848 -2.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.426 2.091 -1.240 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.409 0.472 -2.812 1.00 0.00 H new ATOM 618 N LEU A 45 4.600 2.363 3.322 1.00 0.00 N ATOM 619 CA LEU A 45 5.007 3.535 2.555 1.00 0.00 C ATOM 620 C LEU A 45 6.221 4.206 3.191 1.00 0.00 C ATOM 621 O LEU A 45 7.114 4.688 2.493 1.00 0.00 O ATOM 622 CB LEU A 45 3.851 4.532 2.458 1.00 0.00 C ATOM 623 CG LEU A 45 2.643 4.081 1.638 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.434 4.952 1.943 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.964 4.114 0.151 1.00 0.00 C ATOM 0 H LEU A 45 3.787 2.512 3.920 1.00 0.00 H new ATOM 0 HA LEU A 45 5.280 3.206 1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.513 4.765 3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.232 5.458 2.028 1.00 0.00 H new ATOM 0 HG LEU A 45 2.404 3.054 1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.584 4.615 1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.189 4.877 3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.661 5.989 1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.092 3.790 -0.417 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.230 5.130 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.800 3.446 -0.056 1.00 0.00 H new ATOM 637 N HIS A 46 6.248 4.232 4.520 1.00 0.00 N ATOM 638 CA HIS A 46 7.353 4.842 5.250 1.00 0.00 C ATOM 639 C HIS A 46 8.629 4.021 5.089 1.00 0.00 C ATOM 640 O HIS A 46 9.735 4.537 5.247 1.00 0.00 O ATOM 641 CB HIS A 46 7.002 4.974 6.732 1.00 0.00 C ATOM 642 CG HIS A 46 6.268 6.237 7.063 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.862 7.310 7.694 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.981 6.596 6.846 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.972 8.273 7.852 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.822 7.865 7.345 1.00 0.00 N ATOM 0 H HIS A 46 5.517 3.838 5.113 1.00 0.00 H new ATOM 0 HA HIS A 46 7.526 5.835 4.835 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.393 4.121 7.030 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.919 4.932 7.319 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.221 5.996 6.369 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.153 9.231 8.317 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.957 8.405 7.327 1.00 0.00 H new