USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 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= -1.74 K(o=-2.6,f=-3.4) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.871 USER MOD Single : A 19 MET CE :methyl 158:sc= -0.0681 (180deg=-0.792) USER MOD Single : A 28 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0112) USER MOD Single : A 33 THR OG1 : rot -75:sc= 0.741 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 46 HIS : no HD1:sc= -0.0138 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.588 2.428 1.487 1.00 0.00 N ATOM 114 CA LEU A 12 -9.255 2.280 2.061 1.00 0.00 C ATOM 115 C LEU A 12 -8.332 3.398 1.588 1.00 0.00 C ATOM 116 O LEU A 12 -7.333 3.709 2.237 1.00 0.00 O ATOM 117 CB LEU A 12 -8.664 0.920 1.684 1.00 0.00 C ATOM 118 CG LEU A 12 -8.947 -0.227 2.654 1.00 0.00 C ATOM 119 CD1 LEU A 12 -10.444 -0.463 2.780 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.241 -1.496 2.199 1.00 0.00 C ATOM 0 HA LEU A 12 -9.344 2.342 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.045 0.641 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.584 1.030 1.588 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.560 0.048 3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.626 -1.283 3.475 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.925 0.441 3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.856 -0.717 1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.453 -2.302 2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.597 -1.775 1.207 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.166 -1.321 2.162 1.00 0.00 H new ATOM 132 N LEU A 13 -8.673 4.000 0.454 1.00 0.00 N ATOM 133 CA LEU A 13 -7.876 5.086 -0.106 1.00 0.00 C ATOM 134 C LEU A 13 -8.189 6.406 0.590 1.00 0.00 C ATOM 135 O LEU A 13 -7.357 7.312 0.627 1.00 0.00 O ATOM 136 CB LEU A 13 -8.135 5.214 -1.608 1.00 0.00 C ATOM 137 CG LEU A 13 -7.533 4.119 -2.489 1.00 0.00 C ATOM 138 CD1 LEU A 13 -6.014 4.158 -2.426 1.00 0.00 C ATOM 139 CD2 LEU A 13 -8.051 2.751 -2.069 1.00 0.00 C ATOM 0 H LEU A 13 -9.496 3.754 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.824 4.852 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.213 5.231 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.747 6.176 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.838 4.300 -3.520 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.603 3.372 -3.059 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.660 5.128 -2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.688 4.003 -1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.612 1.984 -2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.776 2.561 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.136 2.727 -2.167 1.00 0.00 H new ATOM 151 N GLU A 14 -9.394 6.506 1.143 1.00 0.00 N ATOM 152 CA GLU A 14 -9.816 7.716 1.839 1.00 0.00 C ATOM 153 C GLU A 14 -8.702 8.242 2.740 1.00 0.00 C ATOM 154 O GLU A 14 -8.242 9.375 2.605 1.00 0.00 O ATOM 155 CB GLU A 14 -11.072 7.442 2.669 1.00 0.00 C ATOM 156 CG GLU A 14 -12.366 7.759 1.938 1.00 0.00 C ATOM 157 CD GLU A 14 -13.591 7.561 2.808 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.824 8.398 3.705 1.00 0.00 O ATOM 159 OE2 GLU A 14 -14.318 6.569 2.592 1.00 0.00 O ATOM 0 H GLU A 14 -10.094 5.765 1.123 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.043 8.475 1.090 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.080 6.393 2.965 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.028 8.032 3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.337 8.791 1.587 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.445 7.124 1.056 1.00 0.00 H new ATOM 166 N PRO A 15 -8.258 7.398 3.684 1.00 0.00 N ATOM 167 CA PRO A 15 -7.194 7.755 4.627 1.00 0.00 C ATOM 168 C PRO A 15 -5.833 7.868 3.949 1.00 0.00 C ATOM 169 O PRO A 15 -5.027 8.735 4.290 1.00 0.00 O ATOM 170 CB PRO A 15 -7.200 6.594 5.624 1.00 0.00 C ATOM 171 CG PRO A 15 -7.764 5.444 4.864 1.00 0.00 C ATOM 172 CD PRO A 15 -8.761 6.032 3.903 1.00 0.00 C ATOM 0 HA PRO A 15 -7.365 8.729 5.085 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.194 6.376 5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.808 6.827 6.499 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.980 4.906 4.332 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.242 4.730 5.534 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.805 5.466 2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.768 6.037 4.321 1.00 0.00 H new ATOM 180 N LEU A 16 -5.582 6.987 2.986 1.00 0.00 N ATOM 181 CA LEU A 16 -4.317 6.988 2.259 1.00 0.00 C ATOM 182 C LEU A 16 -4.265 8.140 1.260 1.00 0.00 C ATOM 183 O LEU A 16 -3.201 8.471 0.734 1.00 0.00 O ATOM 184 CB LEU A 16 -4.124 5.657 1.530 1.00 0.00 C ATOM 185 CG LEU A 16 -4.047 4.413 2.415 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.887 3.162 1.565 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.900 4.535 3.408 1.00 0.00 C ATOM 0 H LEU A 16 -6.237 6.263 2.691 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.511 7.120 2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.947 5.528 0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.208 5.717 0.942 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.979 4.331 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.834 2.287 2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.741 3.066 0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.971 3.235 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.860 3.641 4.030 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.960 4.643 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.057 5.409 4.040 1.00 0.00 H new ATOM 199 N LEU A 17 -5.418 8.748 1.006 1.00 0.00 N ATOM 200 CA LEU A 17 -5.503 9.866 0.072 1.00 0.00 C ATOM 201 C LEU A 17 -5.457 11.199 0.811 1.00 0.00 C ATOM 202 O LEU A 17 -4.716 12.105 0.432 1.00 0.00 O ATOM 203 CB LEU A 17 -6.789 9.770 -0.752 1.00 0.00 C ATOM 204 CG LEU A 17 -6.820 8.681 -1.824 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.216 8.552 -2.414 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.803 8.979 -2.917 1.00 0.00 C ATOM 0 H LEU A 17 -6.307 8.486 1.433 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.644 9.814 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.622 9.604 -0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.960 10.732 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.555 7.732 -1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.219 7.772 -3.175 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.922 8.292 -1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.509 9.500 -2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.839 8.193 -3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.037 9.938 -3.380 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.804 9.020 -2.483 1.00 0.00 H new ATOM 218 N ALA A 18 -6.253 11.310 1.870 1.00 0.00 N ATOM 219 CA ALA A 18 -6.300 12.530 2.666 1.00 0.00 C ATOM 220 C ALA A 18 -4.955 12.804 3.330 1.00 0.00 C ATOM 221 O ALA A 18 -4.637 13.946 3.660 1.00 0.00 O ATOM 222 CB ALA A 18 -7.398 12.434 3.714 1.00 0.00 C ATOM 0 H ALA A 18 -6.874 10.569 2.196 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.522 13.362 1.998 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.422 13.352 4.301 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.360 12.293 3.221 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.200 11.588 4.372 1.00 0.00 H new ATOM 228 N MET A 19 -4.169 11.750 3.523 1.00 0.00 N ATOM 229 CA MET A 19 -2.858 11.878 4.148 1.00 0.00 C ATOM 230 C MET A 19 -1.873 12.566 3.208 1.00 0.00 C ATOM 231 O MET A 19 -0.911 13.191 3.651 1.00 0.00 O ATOM 232 CB MET A 19 -2.323 10.502 4.548 1.00 0.00 C ATOM 233 CG MET A 19 -3.069 9.876 5.716 1.00 0.00 C ATOM 234 SD MET A 19 -2.347 10.306 7.311 1.00 0.00 S ATOM 235 CE MET A 19 -2.097 8.680 8.019 1.00 0.00 C ATOM 0 H MET A 19 -4.417 10.798 3.255 1.00 0.00 H new ATOM 0 HA MET A 19 -2.968 12.491 5.043 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.383 9.834 3.689 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.268 10.593 4.808 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.109 10.200 5.693 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.070 8.792 5.602 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.331 8.734 8.793 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.031 8.326 8.456 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.776 7.989 7.239 1.00 0.00 H new ATOM 245 N GLY A 20 -2.121 12.446 1.907 1.00 0.00 N ATOM 246 CA GLY A 20 -1.246 13.061 0.925 1.00 0.00 C ATOM 247 C GLY A 20 -0.834 12.096 -0.168 1.00 0.00 C ATOM 248 O GLY A 20 -0.655 12.492 -1.320 1.00 0.00 O ATOM 0 H GLY A 20 -2.912 11.934 1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.751 13.917 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.355 13.442 1.424 1.00 0.00 H new ATOM 252 N PHE A 21 -0.681 10.826 0.192 1.00 0.00 N ATOM 253 CA PHE A 21 -0.284 9.802 -0.768 1.00 0.00 C ATOM 254 C PHE A 21 -1.306 9.687 -1.895 1.00 0.00 C ATOM 255 O PHE A 21 -2.516 9.742 -1.678 1.00 0.00 O ATOM 256 CB PHE A 21 -0.126 8.450 -0.068 1.00 0.00 C ATOM 257 CG PHE A 21 0.525 8.547 1.283 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.905 8.592 1.400 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.243 8.595 2.435 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.506 8.680 2.641 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.353 8.683 3.679 1.00 0.00 C ATOM 262 CZ PHE A 21 1.729 8.727 3.782 1.00 0.00 C ATOM 0 H PHE A 21 -0.826 10.481 1.141 1.00 0.00 H new ATOM 0 HA PHE A 21 0.674 10.095 -1.198 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.108 7.990 0.043 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.466 7.789 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.518 8.558 0.511 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.320 8.563 2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.583 8.712 2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.257 8.717 4.569 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.197 8.798 4.753 1.00 0.00 H new ATOM 272 N PRO A 22 -0.808 9.525 -3.130 1.00 0.00 N ATOM 273 CA PRO A 22 -1.659 9.399 -4.317 1.00 0.00 C ATOM 274 C PRO A 22 -2.423 8.079 -4.345 1.00 0.00 C ATOM 275 O PRO A 22 -2.533 7.392 -3.329 1.00 0.00 O ATOM 276 CB PRO A 22 -0.663 9.466 -5.477 1.00 0.00 C ATOM 277 CG PRO A 22 0.626 8.997 -4.896 1.00 0.00 C ATOM 278 CD PRO A 22 0.625 9.451 -3.463 1.00 0.00 C ATOM 0 HA PRO A 22 -2.427 10.172 -4.352 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.978 8.832 -6.306 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.576 10.480 -5.866 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.712 7.912 -4.961 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.474 9.417 -5.438 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.152 8.748 -2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.115 10.418 -3.347 1.00 0.00 H new ATOM 286 N VAL A 23 -2.949 7.730 -5.515 1.00 0.00 N ATOM 287 CA VAL A 23 -3.701 6.492 -5.676 1.00 0.00 C ATOM 288 C VAL A 23 -2.772 5.318 -5.964 1.00 0.00 C ATOM 289 O VAL A 23 -2.767 4.323 -5.239 1.00 0.00 O ATOM 290 CB VAL A 23 -4.734 6.606 -6.812 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.213 5.227 -7.239 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.905 7.476 -6.382 1.00 0.00 C ATOM 0 H VAL A 23 -2.868 8.288 -6.365 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.224 6.315 -4.736 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.255 7.079 -7.669 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.942 5.328 -8.043 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.365 4.640 -7.591 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.676 4.724 -6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.625 7.546 -7.197 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.386 7.034 -5.510 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.544 8.473 -6.131 1.00 0.00 H new ATOM 302 N HIS A 24 -1.985 5.441 -7.028 1.00 0.00 N ATOM 303 CA HIS A 24 -1.049 4.390 -7.413 1.00 0.00 C ATOM 304 C HIS A 24 -0.184 3.972 -6.227 1.00 0.00 C ATOM 305 O HIS A 24 0.161 2.799 -6.080 1.00 0.00 O ATOM 306 CB HIS A 24 -0.162 4.865 -8.564 1.00 0.00 C ATOM 307 CG HIS A 24 0.110 6.338 -8.543 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.236 7.181 -9.577 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.697 7.116 -7.604 1.00 0.00 C ATOM 310 CE1 HIS A 24 0.128 8.415 -9.276 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.696 8.403 -8.084 1.00 0.00 N ATOM 0 H HIS A 24 -1.977 6.258 -7.639 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.626 3.526 -7.742 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.786 4.328 -8.526 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.638 4.605 -9.510 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.092 6.786 -6.655 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.015 9.286 -9.899 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.073 9.217 -7.599 1.00 0.00 H new ATOM 320 N THR A 25 0.163 4.939 -5.384 1.00 0.00 N ATOM 321 CA THR A 25 0.988 4.672 -4.213 1.00 0.00 C ATOM 322 C THR A 25 0.180 3.994 -3.113 1.00 0.00 C ATOM 323 O THR A 25 0.553 2.929 -2.623 1.00 0.00 O ATOM 324 CB THR A 25 1.607 5.968 -3.655 1.00 0.00 C ATOM 325 OG1 THR A 25 2.454 6.570 -4.639 1.00 0.00 O ATOM 326 CG2 THR A 25 2.409 5.684 -2.393 1.00 0.00 C ATOM 0 H THR A 25 -0.115 5.915 -5.491 1.00 0.00 H new ATOM 0 HA THR A 25 1.788 4.005 -4.536 1.00 0.00 H new ATOM 0 HB THR A 25 0.797 6.654 -3.406 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.842 7.394 -4.277 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.837 6.613 -2.017 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.755 5.253 -1.635 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.211 4.982 -2.622 1.00 0.00 H new ATOM 334 N ALA A 26 -0.930 4.617 -2.731 1.00 0.00 N ATOM 335 CA ALA A 26 -1.793 4.071 -1.691 1.00 0.00 C ATOM 336 C ALA A 26 -2.207 2.640 -2.016 1.00 0.00 C ATOM 337 O ALA A 26 -2.367 1.810 -1.120 1.00 0.00 O ATOM 338 CB ALA A 26 -3.022 4.950 -1.510 1.00 0.00 C ATOM 0 H ALA A 26 -1.253 5.500 -3.126 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.230 4.055 -0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.658 4.530 -0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.712 5.955 -1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.578 4.995 -2.446 1.00 0.00 H new ATOM 344 N LEU A 27 -2.379 2.357 -3.302 1.00 0.00 N ATOM 345 CA LEU A 27 -2.775 1.025 -3.746 1.00 0.00 C ATOM 346 C LEU A 27 -1.653 0.018 -3.515 1.00 0.00 C ATOM 347 O LEU A 27 -1.892 -1.103 -3.064 1.00 0.00 O ATOM 348 CB LEU A 27 -3.155 1.051 -5.227 1.00 0.00 C ATOM 349 CG LEU A 27 -4.366 1.909 -5.594 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.255 2.403 -7.028 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.655 1.125 -5.397 1.00 0.00 C ATOM 0 H LEU A 27 -2.251 3.032 -4.056 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.641 0.717 -3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.296 1.408 -5.796 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.348 0.028 -5.550 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.387 2.775 -4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.126 3.012 -7.271 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.351 3.002 -7.137 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.209 1.549 -7.704 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.506 1.752 -5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.643 0.240 -6.033 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.740 0.821 -4.354 1.00 0.00 H new ATOM 363 N LYS A 28 -0.427 0.425 -3.825 1.00 0.00 N ATOM 364 CA LYS A 28 0.734 -0.439 -3.648 1.00 0.00 C ATOM 365 C LYS A 28 0.857 -0.896 -2.198 1.00 0.00 C ATOM 366 O LYS A 28 1.002 -2.087 -1.923 1.00 0.00 O ATOM 367 CB LYS A 28 2.010 0.292 -4.073 1.00 0.00 C ATOM 368 CG LYS A 28 2.364 0.096 -5.537 1.00 0.00 C ATOM 369 CD LYS A 28 3.585 0.911 -5.929 1.00 0.00 C ATOM 370 CE LYS A 28 3.196 2.297 -6.421 1.00 0.00 C ATOM 371 NZ LYS A 28 2.850 2.294 -7.870 1.00 0.00 N ATOM 0 H LYS A 28 -0.212 1.349 -4.200 1.00 0.00 H new ATOM 0 HA LYS A 28 0.599 -1.319 -4.278 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.891 1.357 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.840 -0.055 -3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.554 -0.960 -5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.517 0.386 -6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.253 1.002 -5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.137 0.388 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.345 2.661 -5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.020 2.989 -6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.640 3.265 -8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.652 1.922 -8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.016 1.693 -8.027 1.00 0.00 H new ATOM 385 N ALA A 29 0.796 0.057 -1.275 1.00 0.00 N ATOM 386 CA ALA A 29 0.897 -0.248 0.147 1.00 0.00 C ATOM 387 C ALA A 29 -0.219 -1.190 0.587 1.00 0.00 C ATOM 388 O ALA A 29 0.012 -2.129 1.350 1.00 0.00 O ATOM 389 CB ALA A 29 0.862 1.034 0.966 1.00 0.00 C ATOM 0 H ALA A 29 0.677 1.048 -1.486 1.00 0.00 H new ATOM 0 HA ALA A 29 1.849 -0.750 0.319 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.938 0.791 2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.698 1.672 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.075 1.559 0.781 1.00 0.00 H new ATOM 395 N LEU A 30 -1.428 -0.934 0.101 1.00 0.00 N ATOM 396 CA LEU A 30 -2.581 -1.759 0.444 1.00 0.00 C ATOM 397 C LEU A 30 -2.391 -3.191 -0.046 1.00 0.00 C ATOM 398 O LEU A 30 -2.485 -4.141 0.731 1.00 0.00 O ATOM 399 CB LEU A 30 -3.855 -1.167 -0.160 1.00 0.00 C ATOM 400 CG LEU A 30 -4.404 0.085 0.527 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.498 0.720 -0.317 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.928 -0.255 1.915 1.00 0.00 C ATOM 0 H LEU A 30 -1.636 -0.162 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.674 -1.775 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.661 -0.928 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.630 -1.934 -0.147 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.592 0.804 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.877 1.609 0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.092 0.999 -1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.311 0.007 -0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.315 0.647 2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.727 -0.992 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.118 -0.664 2.519 1.00 0.00 H new ATOM 414 N ALA A 31 -2.121 -3.338 -1.339 1.00 0.00 N ATOM 415 CA ALA A 31 -1.913 -4.653 -1.931 1.00 0.00 C ATOM 416 C ALA A 31 -0.719 -5.359 -1.297 1.00 0.00 C ATOM 417 O ALA A 31 -0.712 -6.581 -1.156 1.00 0.00 O ATOM 418 CB ALA A 31 -1.718 -4.530 -3.435 1.00 0.00 C ATOM 0 H ALA A 31 -2.041 -2.562 -1.996 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.801 -5.255 -1.739 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.564 -5.520 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.603 -4.075 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.848 -3.906 -3.639 1.00 0.00 H new ATOM 424 N ALA A 32 0.289 -4.580 -0.917 1.00 0.00 N ATOM 425 CA ALA A 32 1.487 -5.131 -0.297 1.00 0.00 C ATOM 426 C ALA A 32 1.194 -5.635 1.113 1.00 0.00 C ATOM 427 O ALA A 32 1.480 -6.786 1.444 1.00 0.00 O ATOM 428 CB ALA A 32 2.594 -4.087 -0.267 1.00 0.00 C ATOM 0 H ALA A 32 0.299 -3.566 -1.028 1.00 0.00 H new ATOM 0 HA ALA A 32 1.819 -5.979 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.483 -4.512 0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.831 -3.778 -1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.263 -3.222 0.307 1.00 0.00 H new ATOM 434 N THR A 33 0.622 -4.765 1.940 1.00 0.00 N ATOM 435 CA THR A 33 0.292 -5.121 3.314 1.00 0.00 C ATOM 436 C THR A 33 -0.684 -6.291 3.360 1.00 0.00 C ATOM 437 O THR A 33 -0.454 -7.277 4.059 1.00 0.00 O ATOM 438 CB THR A 33 -0.319 -3.927 4.072 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.468 -3.439 3.372 1.00 0.00 O ATOM 440 CG2 THR A 33 0.699 -2.808 4.230 1.00 0.00 C ATOM 0 H THR A 33 0.378 -3.809 1.682 1.00 0.00 H new ATOM 0 HA THR A 33 1.225 -5.411 3.798 1.00 0.00 H new ATOM 0 HB THR A 33 -0.616 -4.268 5.064 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.180 -2.938 2.580 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.245 -1.976 4.768 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.559 -3.175 4.789 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.023 -2.470 3.246 1.00 0.00 H new ATOM 448 N GLY A 34 -1.775 -6.175 2.609 1.00 0.00 N ATOM 449 CA GLY A 34 -2.769 -7.232 2.578 1.00 0.00 C ATOM 450 C GLY A 34 -4.177 -6.708 2.779 1.00 0.00 C ATOM 451 O GLY A 34 -5.021 -7.386 3.366 1.00 0.00 O ATOM 0 H GLY A 34 -1.988 -5.369 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.711 -7.753 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.542 -7.963 3.354 1.00 0.00 H new ATOM 455 N ARG A 35 -4.432 -5.498 2.293 1.00 0.00 N ATOM 456 CA ARG A 35 -5.747 -4.882 2.426 1.00 0.00 C ATOM 457 C ARG A 35 -6.324 -5.127 3.817 1.00 0.00 C ATOM 458 O ARG A 35 -7.524 -5.355 3.972 1.00 0.00 O ATOM 459 CB ARG A 35 -6.700 -5.432 1.363 1.00 0.00 C ATOM 460 CG ARG A 35 -6.265 -5.128 -0.061 1.00 0.00 C ATOM 461 CD ARG A 35 -5.253 -6.146 -0.564 1.00 0.00 C ATOM 462 NE ARG A 35 -5.862 -7.452 -0.799 1.00 0.00 N ATOM 463 CZ ARG A 35 -5.167 -8.580 -0.899 1.00 0.00 C ATOM 464 NH1 ARG A 35 -3.846 -8.561 -0.783 1.00 0.00 N ATOM 465 NH2 ARG A 35 -5.793 -9.730 -1.113 1.00 0.00 N ATOM 0 H ARG A 35 -3.745 -4.924 1.803 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.634 -3.807 2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.783 -6.512 1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.694 -5.015 1.527 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.136 -5.125 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.830 -4.129 -0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.803 -5.784 -1.489 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.448 -6.247 0.164 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.877 -7.501 -0.891 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.361 -7.679 -0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.315 -9.428 -0.860 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.809 -9.749 -1.201 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.258 -10.595 -1.190 1.00 0.00 H new ATOM 479 N LYS A 36 -5.462 -5.079 4.827 1.00 0.00 N ATOM 480 CA LYS A 36 -5.884 -5.295 6.205 1.00 0.00 C ATOM 481 C LYS A 36 -6.459 -4.015 6.805 1.00 0.00 C ATOM 482 O LYS A 36 -7.662 -3.919 7.053 1.00 0.00 O ATOM 483 CB LYS A 36 -4.705 -5.781 7.051 1.00 0.00 C ATOM 484 CG LYS A 36 -4.258 -7.193 6.715 1.00 0.00 C ATOM 485 CD LYS A 36 -3.432 -7.799 7.838 1.00 0.00 C ATOM 486 CE LYS A 36 -3.102 -9.258 7.564 1.00 0.00 C ATOM 487 NZ LYS A 36 -1.933 -9.722 8.361 1.00 0.00 N ATOM 0 H LYS A 36 -4.465 -4.892 4.716 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.663 -6.058 6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.865 -5.100 6.914 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.982 -5.737 8.104 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.132 -7.817 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.671 -7.181 5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.508 -7.233 7.958 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.979 -7.719 8.777 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.969 -9.876 7.797 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.893 -9.390 6.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.740 -10.721 8.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.099 -9.149 8.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.142 -9.620 9.375 1.00 0.00 H new ATOM 501 N THR A 37 -5.593 -3.033 7.033 1.00 0.00 N ATOM 502 CA THR A 37 -6.015 -1.759 7.603 1.00 0.00 C ATOM 503 C THR A 37 -5.277 -0.595 6.953 1.00 0.00 C ATOM 504 O THR A 37 -4.197 -0.769 6.390 1.00 0.00 O ATOM 505 CB THR A 37 -5.778 -1.718 9.124 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.853 -0.368 9.595 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.421 -2.308 9.476 1.00 0.00 C ATOM 0 H THR A 37 -4.595 -3.095 6.832 1.00 0.00 H new ATOM 0 HA THR A 37 -7.083 -1.663 7.407 1.00 0.00 H new ATOM 0 HB THR A 37 -6.552 -2.314 9.606 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.703 -0.351 10.563 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.276 -2.268 10.556 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.377 -3.345 9.142 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.636 -1.735 8.983 1.00 0.00 H new ATOM 515 N ALA A 38 -5.866 0.594 7.035 1.00 0.00 N ATOM 516 CA ALA A 38 -5.262 1.788 6.457 1.00 0.00 C ATOM 517 C ALA A 38 -3.867 2.027 7.025 1.00 0.00 C ATOM 518 O ALA A 38 -2.935 2.348 6.289 1.00 0.00 O ATOM 519 CB ALA A 38 -6.149 2.999 6.702 1.00 0.00 C ATOM 0 H ALA A 38 -6.761 0.756 7.496 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.166 1.633 5.382 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.686 3.884 6.265 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.124 2.835 6.242 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.274 3.147 7.775 1.00 0.00 H new ATOM 525 N GLU A 39 -3.733 1.869 8.338 1.00 0.00 N ATOM 526 CA GLU A 39 -2.451 2.070 9.003 1.00 0.00 C ATOM 527 C GLU A 39 -1.358 1.236 8.342 1.00 0.00 C ATOM 528 O GLU A 39 -0.340 1.767 7.899 1.00 0.00 O ATOM 529 CB GLU A 39 -2.558 1.708 10.486 1.00 0.00 C ATOM 530 CG GLU A 39 -1.212 1.547 11.172 1.00 0.00 C ATOM 531 CD GLU A 39 -1.338 1.023 12.590 1.00 0.00 C ATOM 532 OE1 GLU A 39 -2.189 1.545 13.341 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.588 0.092 12.948 1.00 0.00 O ATOM 0 H GLU A 39 -4.495 1.603 8.961 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.185 3.123 8.912 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.128 2.482 11.000 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.120 0.779 10.585 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.591 0.865 10.591 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.700 2.509 11.188 1.00 0.00 H new ATOM 540 N GLU A 40 -1.577 -0.074 8.280 1.00 0.00 N ATOM 541 CA GLU A 40 -0.610 -0.982 7.675 1.00 0.00 C ATOM 542 C GLU A 40 0.032 -0.350 6.443 1.00 0.00 C ATOM 543 O GLU A 40 1.248 -0.414 6.262 1.00 0.00 O ATOM 544 CB GLU A 40 -1.286 -2.300 7.291 1.00 0.00 C ATOM 545 CG GLU A 40 -1.249 -3.346 8.393 1.00 0.00 C ATOM 546 CD GLU A 40 -0.021 -4.233 8.314 1.00 0.00 C ATOM 547 OE1 GLU A 40 0.103 -4.987 7.326 1.00 0.00 O ATOM 548 OE2 GLU A 40 0.815 -4.174 9.240 1.00 0.00 O ATOM 0 H GLU A 40 -2.415 -0.530 8.641 1.00 0.00 H new ATOM 0 HA GLU A 40 0.171 -1.182 8.409 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.324 -2.102 7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.800 -2.703 6.403 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.271 -2.848 9.362 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.144 -3.965 8.332 1.00 0.00 H new ATOM 555 N ALA A 41 -0.794 0.258 5.599 1.00 0.00 N ATOM 556 CA ALA A 41 -0.307 0.903 4.385 1.00 0.00 C ATOM 557 C ALA A 41 0.757 1.946 4.706 1.00 0.00 C ATOM 558 O ALA A 41 1.776 2.041 4.021 1.00 0.00 O ATOM 559 CB ALA A 41 -1.462 1.540 3.627 1.00 0.00 C ATOM 0 H ALA A 41 -1.803 0.318 5.733 1.00 0.00 H new ATOM 0 HA ALA A 41 0.150 0.139 3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.084 2.018 2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.187 0.772 3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.944 2.287 4.258 1.00 0.00 H new ATOM 565 N LEU A 42 0.515 2.729 5.752 1.00 0.00 N ATOM 566 CA LEU A 42 1.453 3.767 6.165 1.00 0.00 C ATOM 567 C LEU A 42 2.803 3.164 6.537 1.00 0.00 C ATOM 568 O LEU A 42 3.852 3.732 6.236 1.00 0.00 O ATOM 569 CB LEU A 42 0.887 4.552 7.350 1.00 0.00 C ATOM 570 CG LEU A 42 0.040 5.776 7.001 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.927 6.930 6.559 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.972 5.434 5.918 1.00 0.00 C ATOM 0 H LEU A 42 -0.323 2.665 6.330 1.00 0.00 H new ATOM 0 HA LEU A 42 1.599 4.446 5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.281 3.875 7.952 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.719 4.877 7.975 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.504 6.084 7.894 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.307 7.793 6.315 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.612 7.192 7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.499 6.633 5.680 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.566 6.317 5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.448 5.100 5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.629 4.639 6.272 1.00 0.00 H new ATOM 584 N ALA A 43 2.769 2.009 7.193 1.00 0.00 N ATOM 585 CA ALA A 43 3.990 1.326 7.603 1.00 0.00 C ATOM 586 C ALA A 43 4.787 0.852 6.393 1.00 0.00 C ATOM 587 O ALA A 43 6.004 0.685 6.466 1.00 0.00 O ATOM 588 CB ALA A 43 3.658 0.151 8.512 1.00 0.00 C ATOM 0 H ALA A 43 1.909 1.526 7.452 1.00 0.00 H new ATOM 0 HA ALA A 43 4.606 2.036 8.155 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.579 -0.350 8.810 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.138 0.513 9.399 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.019 -0.553 7.978 1.00 0.00 H new ATOM 594 N TRP A 44 4.093 0.638 5.281 1.00 0.00 N ATOM 595 CA TRP A 44 4.737 0.182 4.054 1.00 0.00 C ATOM 596 C TRP A 44 5.182 1.365 3.201 1.00 0.00 C ATOM 597 O TRP A 44 6.141 1.264 2.435 1.00 0.00 O ATOM 598 CB TRP A 44 3.785 -0.709 3.255 1.00 0.00 C ATOM 599 CG TRP A 44 4.390 -1.241 1.990 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.863 -2.504 1.776 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.588 -0.523 0.768 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.343 -2.614 0.493 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.186 -1.413 -0.146 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.318 0.785 0.355 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.517 -1.036 -1.445 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.647 1.158 -0.934 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.241 0.250 -1.822 1.00 0.00 C ATOM 0 H TRP A 44 3.085 0.773 5.203 1.00 0.00 H new ATOM 0 HA TRP A 44 5.619 -0.396 4.329 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.472 -1.546 3.879 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.888 -0.141 3.009 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.860 -3.299 2.507 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.750 -3.454 0.083 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.860 1.491 1.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.975 -1.734 -2.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.443 2.166 -1.263 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.486 0.572 -2.823 1.00 0.00 H new ATOM 618 N LEU A 45 4.481 2.485 3.339 1.00 0.00 N ATOM 619 CA LEU A 45 4.805 3.688 2.580 1.00 0.00 C ATOM 620 C LEU A 45 6.002 4.411 3.191 1.00 0.00 C ATOM 621 O LEU A 45 6.830 4.976 2.476 1.00 0.00 O ATOM 622 CB LEU A 45 3.598 4.626 2.534 1.00 0.00 C ATOM 623 CG LEU A 45 2.371 4.105 1.785 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.154 4.965 2.089 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.637 4.064 0.288 1.00 0.00 C ATOM 0 H LEU A 45 3.685 2.585 3.969 1.00 0.00 H new ATOM 0 HA LEU A 45 5.064 3.389 1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.303 4.856 3.558 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.909 5.564 2.073 1.00 0.00 H new ATOM 0 HG LEU A 45 2.166 3.090 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.291 4.579 1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.950 4.942 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.347 5.992 1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.753 3.691 -0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.868 5.068 -0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.481 3.404 0.086 1.00 0.00 H new ATOM 637 N HIS A 46 6.087 4.387 4.517 1.00 0.00 N ATOM 638 CA HIS A 46 7.185 5.038 5.224 1.00 0.00 C ATOM 639 C HIS A 46 8.488 4.268 5.031 1.00 0.00 C ATOM 640 O HIS A 46 9.574 4.797 5.269 1.00 0.00 O ATOM 641 CB HIS A 46 6.862 5.153 6.714 1.00 0.00 C ATOM 642 CG HIS A 46 6.120 6.403 7.072 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.745 7.612 7.295 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.796 6.629 7.243 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.839 8.527 7.590 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.648 7.956 7.564 1.00 0.00 N ATOM 0 H HIS A 46 5.410 3.924 5.123 1.00 0.00 H new ATOM 0 HA HIS A 46 7.310 6.038 4.809 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.269 4.290 7.016 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.791 5.117 7.282 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.004 5.901 7.145 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.038 9.565 7.814 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.762 8.425 7.752 1.00 0.00 H new