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 HE2:sc= -2.89 K(o=-2.9,f=-3.7!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.0318 USER MOD Single : A 19 MET CE :methyl -121:sc= -1.82 (180deg=-4.65!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -69:sc= 0.357 USER MOD Single : A 36 LYS NZ :NH3+ -108:sc= -1.57! (180deg=-4.37!) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 46 HIS : no HD1:sc= -0.352 X(o=-0.35,f=0.088) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.342 2.275 1.832 1.00 0.00 N ATOM 114 CA LEU A 12 -8.946 2.197 2.249 1.00 0.00 C ATOM 115 C LEU A 12 -8.152 3.386 1.718 1.00 0.00 C ATOM 116 O LEU A 12 -7.237 3.880 2.378 1.00 0.00 O ATOM 117 CB LEU A 12 -8.320 0.891 1.759 1.00 0.00 C ATOM 118 CG LEU A 12 -9.052 -0.393 2.149 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.745 -1.506 1.159 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.673 -0.815 3.562 1.00 0.00 C ATOM 0 HA LEU A 12 -8.915 2.221 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.251 0.930 0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.301 0.834 2.141 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.124 -0.198 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.275 -2.412 1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.067 -1.205 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.672 -1.700 1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.203 -1.731 3.823 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.599 -0.991 3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.945 -0.026 4.263 1.00 0.00 H new ATOM 132 N LEU A 13 -8.509 3.843 0.523 1.00 0.00 N ATOM 133 CA LEU A 13 -7.831 4.976 -0.097 1.00 0.00 C ATOM 134 C LEU A 13 -8.209 6.282 0.596 1.00 0.00 C ATOM 135 O LEU A 13 -7.405 7.210 0.671 1.00 0.00 O ATOM 136 CB LEU A 13 -8.181 5.054 -1.584 1.00 0.00 C ATOM 137 CG LEU A 13 -7.461 4.061 -2.496 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.966 4.066 -2.216 1.00 0.00 C ATOM 139 CD2 LEU A 13 -8.034 2.663 -2.321 1.00 0.00 C ATOM 0 H LEU A 13 -9.264 3.446 -0.036 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.756 4.827 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.255 4.903 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.964 6.063 -1.935 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.617 4.368 -3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.470 3.353 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.566 5.064 -2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.789 3.785 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.509 1.970 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.910 2.346 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.094 2.670 -2.574 1.00 0.00 H new ATOM 151 N GLU A 14 -9.437 6.343 1.101 1.00 0.00 N ATOM 152 CA GLU A 14 -9.920 7.535 1.789 1.00 0.00 C ATOM 153 C GLU A 14 -8.848 8.102 2.714 1.00 0.00 C ATOM 154 O GLU A 14 -8.429 9.253 2.588 1.00 0.00 O ATOM 155 CB GLU A 14 -11.182 7.211 2.591 1.00 0.00 C ATOM 156 CG GLU A 14 -12.472 7.479 1.833 1.00 0.00 C ATOM 157 CD GLU A 14 -12.936 8.917 1.960 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.085 9.392 3.105 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.150 9.566 0.915 1.00 0.00 O ATOM 0 H GLU A 14 -10.115 5.583 1.047 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.159 8.286 1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.155 6.162 2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.180 7.800 3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.326 7.240 0.780 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.252 6.815 2.205 1.00 0.00 H new ATOM 166 N PRO A 15 -8.392 7.276 3.667 1.00 0.00 N ATOM 167 CA PRO A 15 -7.362 7.672 4.632 1.00 0.00 C ATOM 168 C PRO A 15 -5.992 7.838 3.983 1.00 0.00 C ATOM 169 O PRO A 15 -5.244 8.758 4.315 1.00 0.00 O ATOM 170 CB PRO A 15 -7.344 6.510 5.629 1.00 0.00 C ATOM 171 CG PRO A 15 -7.847 5.340 4.856 1.00 0.00 C ATOM 172 CD PRO A 15 -8.845 5.890 3.875 1.00 0.00 C ATOM 0 HA PRO A 15 -7.580 8.638 5.087 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.339 6.330 6.010 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.979 6.718 6.491 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.031 4.833 4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.311 4.607 5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.847 5.324 2.944 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.860 5.854 4.272 1.00 0.00 H new ATOM 180 N LEU A 16 -5.669 6.942 3.056 1.00 0.00 N ATOM 181 CA LEU A 16 -4.389 6.990 2.359 1.00 0.00 C ATOM 182 C LEU A 16 -4.353 8.145 1.363 1.00 0.00 C ATOM 183 O LEU A 16 -3.290 8.514 0.862 1.00 0.00 O ATOM 184 CB LEU A 16 -4.131 5.668 1.634 1.00 0.00 C ATOM 185 CG LEU A 16 -4.000 4.430 2.522 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.853 3.177 1.672 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.819 4.575 3.470 1.00 0.00 C ATOM 0 H LEU A 16 -6.276 6.174 2.770 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.606 7.150 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.944 5.499 0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.217 5.770 1.049 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.908 4.336 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.761 2.306 2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.731 3.064 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.962 3.262 1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.742 3.685 4.094 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.902 4.695 2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.966 5.450 4.103 1.00 0.00 H new ATOM 199 N LEU A 17 -5.520 8.713 1.083 1.00 0.00 N ATOM 200 CA LEU A 17 -5.623 9.829 0.148 1.00 0.00 C ATOM 201 C LEU A 17 -5.622 11.162 0.889 1.00 0.00 C ATOM 202 O LEU A 17 -4.905 12.090 0.516 1.00 0.00 O ATOM 203 CB LEU A 17 -6.895 9.700 -0.692 1.00 0.00 C ATOM 204 CG LEU A 17 -6.889 8.603 -1.756 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.287 8.394 -2.316 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.912 8.946 -2.871 1.00 0.00 C ATOM 0 H LEU A 17 -6.408 8.420 1.489 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.755 9.800 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.734 9.521 -0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.079 10.655 -1.184 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.564 7.673 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.263 7.609 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.961 8.102 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.641 9.321 -2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.921 8.154 -3.619 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.206 9.887 -3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.908 9.043 -2.458 1.00 0.00 H new ATOM 218 N ALA A 18 -6.428 11.248 1.943 1.00 0.00 N ATOM 219 CA ALA A 18 -6.516 12.466 2.739 1.00 0.00 C ATOM 220 C ALA A 18 -5.183 12.783 3.407 1.00 0.00 C ATOM 221 O ALA A 18 -4.935 13.918 3.811 1.00 0.00 O ATOM 222 CB ALA A 18 -7.615 12.335 3.783 1.00 0.00 C ATOM 0 H ALA A 18 -7.029 10.489 2.265 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.762 13.291 2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.670 13.252 4.370 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.570 12.165 3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.393 11.495 4.441 1.00 0.00 H new ATOM 228 N MET A 19 -4.328 11.771 3.522 1.00 0.00 N ATOM 229 CA MET A 19 -3.020 11.943 4.141 1.00 0.00 C ATOM 230 C MET A 19 -2.066 12.676 3.203 1.00 0.00 C ATOM 231 O MET A 19 -1.102 13.300 3.646 1.00 0.00 O ATOM 232 CB MET A 19 -2.431 10.584 4.526 1.00 0.00 C ATOM 233 CG MET A 19 -3.131 9.931 5.707 1.00 0.00 C ATOM 234 SD MET A 19 -2.393 10.383 7.289 1.00 0.00 S ATOM 235 CE MET A 19 -1.401 8.930 7.626 1.00 0.00 C ATOM 0 H MET A 19 -4.518 10.824 3.194 1.00 0.00 H new ATOM 0 HA MET A 19 -3.149 12.544 5.041 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.487 9.916 3.666 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.375 10.709 4.764 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.182 10.219 5.706 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.097 8.848 5.591 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.716 8.486 8.570 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.532 8.205 6.822 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.351 9.214 7.691 1.00 0.00 H new ATOM 245 N GLY A 20 -2.341 12.596 1.905 1.00 0.00 N ATOM 246 CA GLY A 20 -1.498 13.255 0.925 1.00 0.00 C ATOM 247 C GLY A 20 -1.010 12.308 -0.152 1.00 0.00 C ATOM 248 O GLY A 20 -0.687 12.731 -1.262 1.00 0.00 O ATOM 0 H GLY A 20 -3.133 12.086 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.054 14.071 0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.640 13.700 1.429 1.00 0.00 H new ATOM 252 N PHE A 21 -0.955 11.021 0.174 1.00 0.00 N ATOM 253 CA PHE A 21 -0.501 10.010 -0.774 1.00 0.00 C ATOM 254 C PHE A 21 -1.504 9.840 -1.910 1.00 0.00 C ATOM 255 O PHE A 21 -2.718 9.824 -1.703 1.00 0.00 O ATOM 256 CB PHE A 21 -0.287 8.672 -0.062 1.00 0.00 C ATOM 257 CG PHE A 21 0.391 8.804 1.271 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.767 8.941 1.353 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.348 8.791 2.444 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.394 9.062 2.579 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.273 8.912 3.673 1.00 0.00 C ATOM 262 CZ PHE A 21 1.646 9.048 3.740 1.00 0.00 C ATOM 0 H PHE A 21 -1.219 10.653 1.088 1.00 0.00 H new ATOM 0 HA PHE A 21 0.446 10.344 -1.197 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.252 8.185 0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.309 8.021 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.357 8.953 0.448 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.422 8.685 2.397 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.468 9.167 2.629 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.314 8.900 4.579 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.134 9.143 4.699 1.00 0.00 H new ATOM 272 N PRO A 22 -0.987 9.711 -3.141 1.00 0.00 N ATOM 273 CA PRO A 22 -1.819 9.540 -4.336 1.00 0.00 C ATOM 274 C PRO A 22 -2.505 8.179 -4.375 1.00 0.00 C ATOM 275 O PRO A 22 -2.585 7.483 -3.362 1.00 0.00 O ATOM 276 CB PRO A 22 -0.819 9.668 -5.487 1.00 0.00 C ATOM 277 CG PRO A 22 0.491 9.273 -4.896 1.00 0.00 C ATOM 278 CD PRO A 22 0.450 9.722 -3.461 1.00 0.00 C ATOM 0 HA PRO A 22 -2.629 10.268 -4.375 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.089 9.019 -6.320 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.788 10.687 -5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.641 8.195 -4.964 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.317 9.744 -5.429 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.011 9.049 -2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.881 10.715 -3.338 1.00 0.00 H new ATOM 286 N VAL A 23 -2.998 7.803 -5.550 1.00 0.00 N ATOM 287 CA VAL A 23 -3.676 6.523 -5.721 1.00 0.00 C ATOM 288 C VAL A 23 -2.680 5.411 -6.030 1.00 0.00 C ATOM 289 O VAL A 23 -2.559 4.445 -5.276 1.00 0.00 O ATOM 290 CB VAL A 23 -4.722 6.588 -6.850 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.110 5.188 -7.300 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.945 7.371 -6.398 1.00 0.00 C ATOM 0 H VAL A 23 -2.941 8.366 -6.398 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.181 6.304 -4.780 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.281 7.107 -7.701 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.850 5.254 -8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.226 4.666 -7.667 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.532 4.639 -6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.674 7.407 -7.208 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.390 6.883 -5.531 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.649 8.385 -6.131 1.00 0.00 H new ATOM 302 N HIS A 24 -1.967 5.554 -7.143 1.00 0.00 N ATOM 303 CA HIS A 24 -0.980 4.561 -7.551 1.00 0.00 C ATOM 304 C HIS A 24 -0.124 4.127 -6.365 1.00 0.00 C ATOM 305 O HIS A 24 0.312 2.977 -6.287 1.00 0.00 O ATOM 306 CB HIS A 24 -0.088 5.123 -8.659 1.00 0.00 C ATOM 307 CG HIS A 24 0.057 6.613 -8.613 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.236 7.431 -9.683 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.466 7.432 -7.616 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.013 8.689 -9.347 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.414 8.717 -8.097 1.00 0.00 N ATOM 0 H HIS A 24 -2.054 6.348 -7.778 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.513 3.689 -7.931 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.900 4.668 -8.585 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.500 4.836 -9.626 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.573 7.114 -10.592 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.776 7.131 -6.626 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.155 9.548 -9.985 1.00 0.00 H new ATOM 320 N THR A 25 0.114 5.053 -5.442 1.00 0.00 N ATOM 321 CA THR A 25 0.919 4.767 -4.261 1.00 0.00 C ATOM 322 C THR A 25 0.115 3.993 -3.222 1.00 0.00 C ATOM 323 O THR A 25 0.461 2.866 -2.869 1.00 0.00 O ATOM 324 CB THR A 25 1.455 6.061 -3.619 1.00 0.00 C ATOM 325 OG1 THR A 25 2.507 6.607 -4.422 1.00 0.00 O ATOM 326 CG2 THR A 25 1.970 5.794 -2.213 1.00 0.00 C ATOM 0 H THR A 25 -0.240 6.009 -5.490 1.00 0.00 H new ATOM 0 HA THR A 25 1.761 4.159 -4.592 1.00 0.00 H new ATOM 0 HB THR A 25 0.635 6.777 -3.559 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.841 7.430 -4.008 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.343 6.722 -1.780 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.159 5.406 -1.596 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.777 5.062 -2.254 1.00 0.00 H new ATOM 334 N ALA A 26 -0.959 4.605 -2.736 1.00 0.00 N ATOM 335 CA ALA A 26 -1.814 3.972 -1.739 1.00 0.00 C ATOM 336 C ALA A 26 -2.155 2.541 -2.138 1.00 0.00 C ATOM 337 O ALA A 26 -2.324 1.670 -1.283 1.00 0.00 O ATOM 338 CB ALA A 26 -3.086 4.784 -1.542 1.00 0.00 C ATOM 0 H ALA A 26 -1.258 5.539 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.268 3.939 -0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.715 4.300 -0.795 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.828 5.788 -1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.627 4.847 -2.486 1.00 0.00 H new ATOM 344 N LEU A 27 -2.256 2.303 -3.442 1.00 0.00 N ATOM 345 CA LEU A 27 -2.578 0.976 -3.954 1.00 0.00 C ATOM 346 C LEU A 27 -1.402 0.021 -3.771 1.00 0.00 C ATOM 347 O LEU A 27 -1.587 -1.157 -3.463 1.00 0.00 O ATOM 348 CB LEU A 27 -2.957 1.057 -5.434 1.00 0.00 C ATOM 349 CG LEU A 27 -4.200 1.885 -5.764 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.125 2.417 -7.187 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.460 1.056 -5.568 1.00 0.00 C ATOM 0 H LEU A 27 -2.120 3.012 -4.163 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.426 0.592 -3.388 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.112 1.473 -5.983 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.111 0.044 -5.805 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.239 2.735 -5.082 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.018 3.004 -7.404 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.242 3.047 -7.294 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.061 1.582 -7.885 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.335 1.661 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.429 0.187 -6.225 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.520 0.725 -4.531 1.00 0.00 H new ATOM 363 N LYS A 28 -0.192 0.537 -3.960 1.00 0.00 N ATOM 364 CA LYS A 28 1.015 -0.267 -3.813 1.00 0.00 C ATOM 365 C LYS A 28 1.074 -0.910 -2.431 1.00 0.00 C ATOM 366 O LYS A 28 1.253 -2.122 -2.307 1.00 0.00 O ATOM 367 CB LYS A 28 2.258 0.596 -4.039 1.00 0.00 C ATOM 368 CG LYS A 28 2.675 0.693 -5.496 1.00 0.00 C ATOM 369 CD LYS A 28 3.935 1.524 -5.662 1.00 0.00 C ATOM 370 CE LYS A 28 3.956 2.244 -7.002 1.00 0.00 C ATOM 371 NZ LYS A 28 5.345 2.443 -7.503 1.00 0.00 N ATOM 0 H LYS A 28 -0.022 1.510 -4.216 1.00 0.00 H new ATOM 0 HA LYS A 28 0.989 -1.058 -4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.068 1.599 -3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.085 0.186 -3.460 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.843 -0.308 -5.894 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.867 1.136 -6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.000 2.254 -4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.810 0.880 -5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.385 1.670 -7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.464 3.211 -6.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.317 2.937 -8.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.883 3.013 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.807 1.519 -7.623 1.00 0.00 H new ATOM 385 N ALA A 29 0.922 -0.092 -1.395 1.00 0.00 N ATOM 386 CA ALA A 29 0.955 -0.582 -0.023 1.00 0.00 C ATOM 387 C ALA A 29 -0.220 -1.514 0.255 1.00 0.00 C ATOM 388 O ALA A 29 -0.051 -2.585 0.840 1.00 0.00 O ATOM 389 CB ALA A 29 0.949 0.584 0.955 1.00 0.00 C ATOM 0 H ALA A 29 0.775 0.914 -1.480 1.00 0.00 H new ATOM 0 HA ALA A 29 1.876 -1.150 0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.974 0.203 1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.824 1.210 0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.045 1.175 0.811 1.00 0.00 H new ATOM 395 N LEU A 30 -1.410 -1.100 -0.166 1.00 0.00 N ATOM 396 CA LEU A 30 -2.614 -1.898 0.039 1.00 0.00 C ATOM 397 C LEU A 30 -2.440 -3.302 -0.531 1.00 0.00 C ATOM 398 O LEU A 30 -2.562 -4.294 0.187 1.00 0.00 O ATOM 399 CB LEU A 30 -3.818 -1.216 -0.613 1.00 0.00 C ATOM 400 CG LEU A 30 -4.390 -0.009 0.131 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.432 0.698 -0.721 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.988 -0.438 1.463 1.00 0.00 C ATOM 0 H LEU A 30 -1.567 -0.217 -0.651 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.788 -1.981 1.112 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.531 -0.897 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.611 -1.955 -0.728 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.578 0.690 0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.828 1.554 -0.175 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.973 1.040 -1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.243 0.007 -0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.390 0.434 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.788 -1.157 1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.214 -0.898 2.078 1.00 0.00 H new ATOM 414 N ALA A 31 -2.152 -3.378 -1.826 1.00 0.00 N ATOM 415 CA ALA A 31 -1.957 -4.660 -2.491 1.00 0.00 C ATOM 416 C ALA A 31 -0.863 -5.473 -1.807 1.00 0.00 C ATOM 417 O ALA A 31 -0.924 -6.702 -1.765 1.00 0.00 O ATOM 418 CB ALA A 31 -1.618 -4.447 -3.959 1.00 0.00 C ATOM 0 H ALA A 31 -2.049 -2.567 -2.435 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.888 -5.222 -2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.475 -5.413 -4.443 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.434 -3.914 -4.447 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.702 -3.862 -4.040 1.00 0.00 H new ATOM 424 N ALA A 32 0.136 -4.780 -1.271 1.00 0.00 N ATOM 425 CA ALA A 32 1.242 -5.438 -0.587 1.00 0.00 C ATOM 426 C ALA A 32 0.822 -5.923 0.796 1.00 0.00 C ATOM 427 O ALA A 32 0.662 -7.123 1.023 1.00 0.00 O ATOM 428 CB ALA A 32 2.431 -4.495 -0.479 1.00 0.00 C ATOM 0 H ALA A 32 0.202 -3.762 -1.297 1.00 0.00 H new ATOM 0 HA ALA A 32 1.534 -6.308 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.250 -4.999 0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.754 -4.201 -1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.142 -3.608 0.084 1.00 0.00 H new ATOM 434 N THR A 33 0.644 -4.983 1.719 1.00 0.00 N ATOM 435 CA THR A 33 0.244 -5.314 3.081 1.00 0.00 C ATOM 436 C THR A 33 -0.875 -6.349 3.089 1.00 0.00 C ATOM 437 O THR A 33 -0.753 -7.405 3.709 1.00 0.00 O ATOM 438 CB THR A 33 -0.224 -4.064 3.849 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.382 -3.506 3.218 1.00 0.00 O ATOM 440 CG2 THR A 33 0.881 -3.019 3.907 1.00 0.00 C ATOM 0 H THR A 33 0.771 -3.986 1.548 1.00 0.00 H new ATOM 0 HA THR A 33 1.122 -5.728 3.576 1.00 0.00 H new ATOM 0 HB THR A 33 -0.474 -4.363 4.867 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.130 -3.121 2.353 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.527 -2.145 4.454 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.751 -3.437 4.414 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.158 -2.725 2.894 1.00 0.00 H new ATOM 448 N GLY A 34 -1.966 -6.040 2.394 1.00 0.00 N ATOM 449 CA GLY A 34 -3.091 -6.955 2.334 1.00 0.00 C ATOM 450 C GLY A 34 -4.421 -6.251 2.515 1.00 0.00 C ATOM 451 O GLY A 34 -5.372 -6.832 3.037 1.00 0.00 O ATOM 0 H GLY A 34 -2.091 -5.173 1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.084 -7.472 1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.978 -7.716 3.106 1.00 0.00 H new ATOM 455 N ARG A 35 -4.488 -4.996 2.084 1.00 0.00 N ATOM 456 CA ARG A 35 -5.710 -4.211 2.204 1.00 0.00 C ATOM 457 C ARG A 35 -6.270 -4.289 3.622 1.00 0.00 C ATOM 458 O ARG A 35 -7.473 -4.141 3.835 1.00 0.00 O ATOM 459 CB ARG A 35 -6.758 -4.703 1.203 1.00 0.00 C ATOM 460 CG ARG A 35 -6.367 -4.474 -0.248 1.00 0.00 C ATOM 461 CD ARG A 35 -6.998 -5.512 -1.164 1.00 0.00 C ATOM 462 NE ARG A 35 -6.586 -5.336 -2.554 1.00 0.00 N ATOM 463 CZ ARG A 35 -7.012 -4.343 -3.327 1.00 0.00 C ATOM 464 NH1 ARG A 35 -7.857 -3.441 -2.847 1.00 0.00 N ATOM 465 NH2 ARG A 35 -6.592 -4.251 -4.582 1.00 0.00 N ATOM 0 H ARG A 35 -3.710 -4.501 1.648 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.467 -3.171 1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.928 -5.768 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.703 -4.197 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.679 -3.476 -0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.282 -4.513 -0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.720 -6.510 -0.827 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.084 -5.444 -1.096 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.935 -6.013 -2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.181 -3.509 -1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.183 -2.680 -3.442 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.942 -4.943 -4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.920 -3.488 -5.175 1.00 0.00 H new ATOM 479 N LYS A 36 -5.388 -4.523 4.588 1.00 0.00 N ATOM 480 CA LYS A 36 -5.792 -4.621 5.986 1.00 0.00 C ATOM 481 C LYS A 36 -6.426 -3.318 6.461 1.00 0.00 C ATOM 482 O LYS A 36 -7.571 -3.301 6.915 1.00 0.00 O ATOM 483 CB LYS A 36 -4.587 -4.964 6.864 1.00 0.00 C ATOM 484 CG LYS A 36 -4.334 -6.456 6.994 1.00 0.00 C ATOM 485 CD LYS A 36 -3.794 -7.046 5.702 1.00 0.00 C ATOM 486 CE LYS A 36 -4.179 -8.510 5.553 1.00 0.00 C ATOM 487 NZ LYS A 36 -3.165 -9.274 4.776 1.00 0.00 N ATOM 0 H LYS A 36 -4.388 -4.648 4.428 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.532 -5.417 6.069 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.699 -4.488 6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.740 -4.542 7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.625 -6.636 7.802 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.261 -6.961 7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.178 -6.480 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.708 -6.951 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.293 -8.958 6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.147 -8.582 5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.548 -9.504 3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.305 -8.699 4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.932 -10.154 5.280 1.00 0.00 H new ATOM 501 N THR A 37 -5.675 -2.226 6.352 1.00 0.00 N ATOM 502 CA THR A 37 -6.164 -0.918 6.771 1.00 0.00 C ATOM 503 C THR A 37 -5.175 0.182 6.402 1.00 0.00 C ATOM 504 O THR A 37 -4.015 -0.090 6.096 1.00 0.00 O ATOM 505 CB THR A 37 -6.421 -0.873 8.289 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.000 0.385 8.651 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.129 -1.085 9.063 1.00 0.00 C ATOM 0 H THR A 37 -4.726 -2.222 5.977 1.00 0.00 H new ATOM 0 HA THR A 37 -7.104 -0.750 6.246 1.00 0.00 H new ATOM 0 HB THR A 37 -7.113 -1.676 8.542 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.162 0.405 9.617 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.336 -1.049 10.133 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.707 -2.057 8.807 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.417 -0.301 8.804 1.00 0.00 H new ATOM 515 N ALA A 38 -5.642 1.426 6.434 1.00 0.00 N ATOM 516 CA ALA A 38 -4.797 2.568 6.106 1.00 0.00 C ATOM 517 C ALA A 38 -3.472 2.504 6.858 1.00 0.00 C ATOM 518 O ALA A 38 -2.403 2.473 6.248 1.00 0.00 O ATOM 519 CB ALA A 38 -5.522 3.868 6.419 1.00 0.00 C ATOM 0 H ALA A 38 -6.601 1.669 6.684 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.581 2.534 5.038 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.879 4.712 6.169 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.439 3.924 5.832 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.768 3.901 7.480 1.00 0.00 H new ATOM 525 N GLU A 39 -3.550 2.486 8.185 1.00 0.00 N ATOM 526 CA GLU A 39 -2.355 2.428 9.019 1.00 0.00 C ATOM 527 C GLU A 39 -1.316 1.488 8.415 1.00 0.00 C ATOM 528 O GLU A 39 -0.194 1.896 8.116 1.00 0.00 O ATOM 529 CB GLU A 39 -2.715 1.968 10.433 1.00 0.00 C ATOM 530 CG GLU A 39 -3.740 2.856 11.119 1.00 0.00 C ATOM 531 CD GLU A 39 -4.277 2.245 12.399 1.00 0.00 C ATOM 532 OE1 GLU A 39 -4.356 1.001 12.474 1.00 0.00 O ATOM 533 OE2 GLU A 39 -4.620 3.010 13.324 1.00 0.00 O ATOM 0 H GLU A 39 -4.427 2.511 8.705 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.928 3.430 9.069 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.101 0.950 10.388 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.809 1.939 11.038 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.287 3.821 11.344 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.568 3.044 10.435 1.00 0.00 H new ATOM 540 N GLU A 40 -1.698 0.227 8.241 1.00 0.00 N ATOM 541 CA GLU A 40 -0.798 -0.772 7.675 1.00 0.00 C ATOM 542 C GLU A 40 -0.056 -0.212 6.465 1.00 0.00 C ATOM 543 O GLU A 40 1.161 -0.354 6.350 1.00 0.00 O ATOM 544 CB GLU A 40 -1.580 -2.025 7.272 1.00 0.00 C ATOM 545 CG GLU A 40 -1.685 -3.058 8.381 1.00 0.00 C ATOM 546 CD GLU A 40 -2.513 -2.573 9.555 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.244 -1.458 10.049 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.429 -3.308 9.979 1.00 0.00 O ATOM 0 H GLU A 40 -2.623 -0.127 8.483 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.066 -1.038 8.438 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.583 -1.733 6.962 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.099 -2.481 6.406 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.128 -3.970 7.982 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.684 -3.315 8.729 1.00 0.00 H new ATOM 555 N ALA A 41 -0.798 0.425 5.565 1.00 0.00 N ATOM 556 CA ALA A 41 -0.211 1.008 4.365 1.00 0.00 C ATOM 557 C ALA A 41 0.879 2.014 4.720 1.00 0.00 C ATOM 558 O ALA A 41 1.953 2.021 4.117 1.00 0.00 O ATOM 559 CB ALA A 41 -1.288 1.670 3.519 1.00 0.00 C ATOM 0 H ALA A 41 -1.807 0.550 5.644 1.00 0.00 H new ATOM 0 HA ALA A 41 0.247 0.205 3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.835 2.101 2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.030 0.926 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.772 2.457 4.097 1.00 0.00 H new ATOM 565 N LEU A 42 0.596 2.863 5.702 1.00 0.00 N ATOM 566 CA LEU A 42 1.552 3.876 6.137 1.00 0.00 C ATOM 567 C LEU A 42 2.875 3.235 6.545 1.00 0.00 C ATOM 568 O LEU A 42 3.945 3.803 6.326 1.00 0.00 O ATOM 569 CB LEU A 42 0.979 4.678 7.306 1.00 0.00 C ATOM 570 CG LEU A 42 0.117 5.885 6.933 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.985 7.022 6.418 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.925 5.495 5.895 1.00 0.00 C ATOM 0 H LEU A 42 -0.287 2.870 6.212 1.00 0.00 H new ATOM 0 HA LEU A 42 1.738 4.549 5.300 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.382 4.007 7.923 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.808 5.025 7.923 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.401 6.228 7.828 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.354 7.872 6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.693 7.319 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.531 6.691 5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.529 6.366 5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.426 5.126 4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.567 4.713 6.300 1.00 0.00 H new ATOM 584 N ALA A 43 2.794 2.048 7.138 1.00 0.00 N ATOM 585 CA ALA A 43 3.984 1.329 7.572 1.00 0.00 C ATOM 586 C ALA A 43 4.804 0.851 6.378 1.00 0.00 C ATOM 587 O ALA A 43 6.031 0.773 6.447 1.00 0.00 O ATOM 588 CB ALA A 43 3.597 0.150 8.454 1.00 0.00 C ATOM 0 H ALA A 43 1.916 1.565 7.328 1.00 0.00 H new ATOM 0 HA ALA A 43 4.601 2.016 8.152 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.496 -0.378 8.771 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.061 0.512 9.331 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.956 -0.530 7.892 1.00 0.00 H new ATOM 594 N TRP A 44 4.119 0.534 5.286 1.00 0.00 N ATOM 595 CA TRP A 44 4.785 0.063 4.077 1.00 0.00 C ATOM 596 C TRP A 44 5.290 1.235 3.242 1.00 0.00 C ATOM 597 O TRP A 44 6.279 1.114 2.518 1.00 0.00 O ATOM 598 CB TRP A 44 3.831 -0.797 3.246 1.00 0.00 C ATOM 599 CG TRP A 44 4.440 -1.298 1.971 1.00 0.00 C ATOM 600 CD1 TRP A 44 5.013 -2.519 1.761 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.536 -0.588 0.732 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.461 -2.612 0.466 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.179 -1.441 -0.187 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.140 0.683 0.307 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.435 -1.060 -1.502 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.395 1.059 -0.998 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.037 0.190 -1.890 1.00 0.00 C ATOM 0 H TRP A 44 3.103 0.594 5.212 1.00 0.00 H new ATOM 0 HA TRP A 44 5.641 -0.542 4.376 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.506 -1.648 3.844 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.940 -0.215 3.010 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.101 -3.298 2.504 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.928 -3.421 0.057 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.643 1.360 0.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.930 -1.728 -2.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.094 2.040 -1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.221 0.513 -2.904 1.00 0.00 H new ATOM 618 N LEU A 45 4.604 2.368 3.346 1.00 0.00 N ATOM 619 CA LEU A 45 4.984 3.563 2.601 1.00 0.00 C ATOM 620 C LEU A 45 6.198 4.237 3.233 1.00 0.00 C ATOM 621 O LEU A 45 7.064 4.763 2.533 1.00 0.00 O ATOM 622 CB LEU A 45 3.813 4.546 2.543 1.00 0.00 C ATOM 623 CG LEU A 45 2.549 4.043 1.845 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.368 4.948 2.162 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.768 3.956 0.342 1.00 0.00 C ATOM 0 H LEU A 45 3.782 2.484 3.939 1.00 0.00 H new ATOM 0 HA LEU A 45 5.247 3.260 1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.552 4.830 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.149 5.451 2.036 1.00 0.00 H new ATOM 0 HG LEU A 45 2.325 3.043 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.477 4.574 1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.197 4.959 3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.583 5.960 1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.858 3.596 -0.138 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.018 4.943 -0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.586 3.266 0.133 1.00 0.00 H new ATOM 637 N HIS A 46 6.255 4.216 4.561 1.00 0.00 N ATOM 638 CA HIS A 46 7.364 4.823 5.288 1.00 0.00 C ATOM 639 C HIS A 46 8.650 4.030 5.077 1.00 0.00 C ATOM 640 O HIS A 46 9.750 4.556 5.247 1.00 0.00 O ATOM 641 CB HIS A 46 7.040 4.904 6.780 1.00 0.00 C ATOM 642 CG HIS A 46 6.332 6.164 7.172 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.972 7.379 7.298 1.00 0.00 N ATOM 644 CD2 HIS A 46 5.030 6.394 7.464 1.00 0.00 C ATOM 645 CE1 HIS A 46 6.095 8.301 7.653 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.909 7.730 7.760 1.00 0.00 N ATOM 0 H HIS A 46 5.546 3.785 5.155 1.00 0.00 H new ATOM 0 HA HIS A 46 7.512 5.831 4.901 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.423 4.049 7.056 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.966 4.825 7.349 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.235 5.663 7.464 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.311 9.345 7.826 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.044 8.204 8.020 1.00 0.00 H new