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= -1.68 K(o=-2.1,f=-3!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.39 USER MOD Single : A 19 MET CE :methyl 162:sc= -0.0217 (180deg=-0.377) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.242) USER MOD Single : A 33 THR OG1 : rot -75:sc= -0.255 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.663 USER MOD Single : A 46 HIS : no HD1:sc= -0.308 X(o=-0.31,f=0.069) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.428 2.306 1.259 1.00 0.00 N ATOM 114 CA LEU A 12 -9.090 2.154 1.822 1.00 0.00 C ATOM 115 C LEU A 12 -8.190 3.313 1.406 1.00 0.00 C ATOM 116 O LEU A 12 -7.217 3.635 2.090 1.00 0.00 O ATOM 117 CB LEU A 12 -8.473 0.828 1.373 1.00 0.00 C ATOM 118 CG LEU A 12 -9.171 -0.438 1.870 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.786 -1.632 1.009 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.828 -0.698 3.330 1.00 0.00 C ATOM 0 HA LEU A 12 -9.177 2.157 2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.459 0.807 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.435 0.802 1.706 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.248 -0.291 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.292 -2.524 1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.082 -1.447 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.707 -1.781 1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.334 -1.603 3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.750 -0.824 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.154 0.147 3.936 1.00 0.00 H new ATOM 132 N LEU A 13 -8.522 3.939 0.282 1.00 0.00 N ATOM 133 CA LEU A 13 -7.745 5.065 -0.225 1.00 0.00 C ATOM 134 C LEU A 13 -8.116 6.354 0.503 1.00 0.00 C ATOM 135 O LEU A 13 -7.312 7.282 0.588 1.00 0.00 O ATOM 136 CB LEU A 13 -7.972 5.232 -1.728 1.00 0.00 C ATOM 137 CG LEU A 13 -7.349 4.160 -2.624 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.833 4.278 -2.622 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.778 2.772 -2.172 1.00 0.00 C ATOM 0 H LEU A 13 -9.324 3.686 -0.295 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.690 4.857 -0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.046 5.253 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.578 6.203 -2.029 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.704 4.314 -3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.407 3.507 -3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.544 5.261 -2.994 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.459 4.150 -1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.325 2.022 -2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.453 2.607 -1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.864 2.691 -2.226 1.00 0.00 H new ATOM 151 N GLU A 14 -9.336 6.401 1.027 1.00 0.00 N ATOM 152 CA GLU A 14 -9.812 7.576 1.749 1.00 0.00 C ATOM 153 C GLU A 14 -8.725 8.127 2.667 1.00 0.00 C ATOM 154 O GLU A 14 -8.310 9.282 2.557 1.00 0.00 O ATOM 155 CB GLU A 14 -11.058 7.230 2.566 1.00 0.00 C ATOM 156 CG GLU A 14 -12.361 7.510 1.837 1.00 0.00 C ATOM 157 CD GLU A 14 -12.747 8.976 1.874 1.00 0.00 C ATOM 158 OE1 GLU A 14 -12.107 9.777 1.161 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.689 9.323 2.617 1.00 0.00 O ATOM 0 H GLU A 14 -10.013 5.640 0.966 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.068 8.342 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.023 6.175 2.837 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.042 7.799 3.496 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.269 7.189 0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.158 6.917 2.285 1.00 0.00 H new ATOM 166 N PRO A 15 -8.252 7.284 3.596 1.00 0.00 N ATOM 167 CA PRO A 15 -7.207 7.664 4.552 1.00 0.00 C ATOM 168 C PRO A 15 -5.849 7.845 3.884 1.00 0.00 C ATOM 169 O PRO A 15 -5.096 8.760 4.222 1.00 0.00 O ATOM 170 CB PRO A 15 -7.171 6.483 5.526 1.00 0.00 C ATOM 171 CG PRO A 15 -7.685 5.327 4.739 1.00 0.00 C ATOM 172 CD PRO A 15 -8.700 5.894 3.785 1.00 0.00 C ATOM 0 HA PRO A 15 -7.419 8.621 5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.159 6.298 5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.792 6.673 6.402 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.877 4.832 4.200 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.137 4.581 5.392 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.716 5.346 2.843 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.708 5.849 4.197 1.00 0.00 H new ATOM 180 N LEU A 16 -5.540 6.969 2.934 1.00 0.00 N ATOM 181 CA LEU A 16 -4.271 7.033 2.218 1.00 0.00 C ATOM 182 C LEU A 16 -4.254 8.206 1.243 1.00 0.00 C ATOM 183 O LEU A 16 -3.202 8.583 0.726 1.00 0.00 O ATOM 184 CB LEU A 16 -4.022 5.725 1.464 1.00 0.00 C ATOM 185 CG LEU A 16 -3.928 4.463 2.323 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.600 3.254 1.461 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.885 4.639 3.417 1.00 0.00 C ATOM 0 H LEU A 16 -6.151 6.206 2.642 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.477 7.181 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.825 5.588 0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.096 5.825 0.899 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.896 4.295 2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.537 2.365 2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.382 3.116 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.645 3.413 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.832 3.731 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.912 4.832 2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.163 5.480 4.053 1.00 0.00 H new ATOM 199 N LEU A 17 -5.427 8.781 0.997 1.00 0.00 N ATOM 200 CA LEU A 17 -5.547 9.914 0.086 1.00 0.00 C ATOM 201 C LEU A 17 -5.542 11.232 0.852 1.00 0.00 C ATOM 202 O LEU A 17 -4.839 12.173 0.485 1.00 0.00 O ATOM 203 CB LEU A 17 -6.830 9.795 -0.739 1.00 0.00 C ATOM 204 CG LEU A 17 -6.829 8.724 -1.831 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.226 8.547 -2.406 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.840 9.084 -2.930 1.00 0.00 C ATOM 0 H LEU A 17 -6.308 8.481 1.416 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.688 9.902 -0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.658 9.592 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.030 10.760 -1.205 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.519 7.779 -1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.206 7.781 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.910 8.243 -1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.565 9.490 -2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.853 8.311 -3.698 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.120 10.040 -3.372 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.838 9.159 -2.507 1.00 0.00 H new ATOM 218 N ALA A 18 -6.330 11.293 1.921 1.00 0.00 N ATOM 219 CA ALA A 18 -6.413 12.494 2.742 1.00 0.00 C ATOM 220 C ALA A 18 -5.079 12.791 3.417 1.00 0.00 C ATOM 221 O ALA A 18 -4.811 13.926 3.811 1.00 0.00 O ATOM 222 CB ALA A 18 -7.513 12.347 3.784 1.00 0.00 C ATOM 0 H ALA A 18 -6.920 10.524 2.238 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.655 13.333 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.563 13.252 4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.469 12.191 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.295 11.493 4.425 1.00 0.00 H new ATOM 228 N MET A 19 -4.245 11.765 3.546 1.00 0.00 N ATOM 229 CA MET A 19 -2.937 11.917 4.173 1.00 0.00 C ATOM 230 C MET A 19 -1.965 12.628 3.237 1.00 0.00 C ATOM 231 O MET A 19 -1.005 13.255 3.683 1.00 0.00 O ATOM 232 CB MET A 19 -2.375 10.551 4.570 1.00 0.00 C ATOM 233 CG MET A 19 -3.118 9.900 5.726 1.00 0.00 C ATOM 234 SD MET A 19 -2.437 10.356 7.332 1.00 0.00 S ATOM 235 CE MET A 19 -2.172 8.740 8.058 1.00 0.00 C ATOM 0 H MET A 19 -4.451 10.819 3.225 1.00 0.00 H new ATOM 0 HA MET A 19 -3.060 12.524 5.070 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.411 9.887 3.706 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.325 10.664 4.841 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.169 10.188 5.686 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.080 8.816 5.614 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.477 8.826 8.893 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.122 8.341 8.415 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.756 8.068 7.308 1.00 0.00 H new ATOM 245 N GLY A 20 -2.220 12.525 1.936 1.00 0.00 N ATOM 246 CA GLY A 20 -1.358 13.162 0.958 1.00 0.00 C ATOM 247 C GLY A 20 -0.927 12.212 -0.141 1.00 0.00 C ATOM 248 O GLY A 20 -0.715 12.626 -1.281 1.00 0.00 O ATOM 0 H GLY A 20 -3.008 12.012 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.880 14.011 0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.475 13.557 1.460 1.00 0.00 H new ATOM 252 N PHE A 21 -0.795 10.935 0.201 1.00 0.00 N ATOM 253 CA PHE A 21 -0.383 9.923 -0.765 1.00 0.00 C ATOM 254 C PHE A 21 -1.418 9.780 -1.877 1.00 0.00 C ATOM 255 O PHE A 21 -2.626 9.809 -1.642 1.00 0.00 O ATOM 256 CB PHE A 21 -0.176 8.577 -0.069 1.00 0.00 C ATOM 257 CG PHE A 21 0.532 8.687 1.251 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.914 8.780 1.305 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.183 8.698 2.437 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.568 8.881 2.518 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.466 8.799 3.654 1.00 0.00 C ATOM 262 CZ PHE A 21 1.843 8.892 3.694 1.00 0.00 C ATOM 0 H PHE A 21 -0.967 10.576 1.140 1.00 0.00 H new ATOM 0 HA PHE A 21 0.560 10.243 -1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.146 8.104 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.396 7.922 -0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.486 8.773 0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.260 8.627 2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.645 8.951 2.547 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.103 8.805 4.572 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.352 8.973 4.643 1.00 0.00 H new ATOM 272 N PRO A 22 -0.935 9.622 -3.118 1.00 0.00 N ATOM 273 CA PRO A 22 -1.800 9.471 -4.292 1.00 0.00 C ATOM 274 C PRO A 22 -2.535 8.135 -4.302 1.00 0.00 C ATOM 275 O PRO A 22 -2.616 7.451 -3.281 1.00 0.00 O ATOM 276 CB PRO A 22 -0.822 9.553 -5.466 1.00 0.00 C ATOM 277 CG PRO A 22 0.485 9.115 -4.902 1.00 0.00 C ATOM 278 CD PRO A 22 0.494 9.578 -3.471 1.00 0.00 C ATOM 0 HA PRO A 22 -2.585 10.227 -4.320 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.135 8.908 -6.287 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.763 10.567 -5.862 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.593 8.032 -4.963 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.316 9.550 -5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.045 8.890 -2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.964 10.556 -3.368 1.00 0.00 H new ATOM 286 N VAL A 23 -3.069 7.767 -5.462 1.00 0.00 N ATOM 287 CA VAL A 23 -3.796 6.511 -5.606 1.00 0.00 C ATOM 288 C VAL A 23 -2.846 5.358 -5.910 1.00 0.00 C ATOM 289 O VAL A 23 -2.777 4.383 -5.161 1.00 0.00 O ATOM 290 CB VAL A 23 -4.853 6.599 -6.723 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.284 5.208 -7.161 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.050 7.416 -6.259 1.00 0.00 C ATOM 0 H VAL A 23 -3.012 8.321 -6.316 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.297 6.325 -4.656 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.409 7.102 -7.582 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.031 5.290 -7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.419 4.660 -7.535 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.711 4.675 -6.312 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.787 7.468 -7.060 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.497 6.942 -5.385 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.724 8.423 -5.999 1.00 0.00 H new ATOM 302 N HIS A 24 -2.115 5.477 -7.014 1.00 0.00 N ATOM 303 CA HIS A 24 -1.167 4.444 -7.417 1.00 0.00 C ATOM 304 C HIS A 24 -0.293 4.019 -6.240 1.00 0.00 C ATOM 305 O HIS A 24 0.025 2.840 -6.082 1.00 0.00 O ATOM 306 CB HIS A 24 -0.289 4.947 -8.563 1.00 0.00 C ATOM 307 CG HIS A 24 -0.065 6.428 -8.541 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.492 7.269 -9.547 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.543 7.217 -7.625 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.154 8.511 -9.252 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.475 8.507 -8.091 1.00 0.00 N ATOM 0 H HIS A 24 -2.161 6.277 -7.645 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.735 3.578 -7.757 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.676 4.441 -8.520 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.751 4.672 -9.511 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.997 6.893 -6.700 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.357 9.382 -9.857 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.850 9.329 -7.617 1.00 0.00 H new ATOM 320 N THR A 25 0.094 4.988 -5.416 1.00 0.00 N ATOM 321 CA THR A 25 0.932 4.715 -4.256 1.00 0.00 C ATOM 322 C THR A 25 0.143 4.005 -3.162 1.00 0.00 C ATOM 323 O THR A 25 0.512 2.915 -2.726 1.00 0.00 O ATOM 324 CB THR A 25 1.533 6.012 -3.680 1.00 0.00 C ATOM 325 OG1 THR A 25 2.425 6.603 -4.632 1.00 0.00 O ATOM 326 CG2 THR A 25 2.279 5.733 -2.384 1.00 0.00 C ATOM 0 H THR A 25 -0.160 5.969 -5.531 1.00 0.00 H new ATOM 0 HA THR A 25 1.740 4.067 -4.595 1.00 0.00 H new ATOM 0 HB THR A 25 0.717 6.703 -3.470 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.802 7.428 -4.259 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.695 6.663 -1.996 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.591 5.310 -1.652 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.087 5.026 -2.574 1.00 0.00 H new ATOM 334 N ALA A 26 -0.946 4.629 -2.724 1.00 0.00 N ATOM 335 CA ALA A 26 -1.789 4.055 -1.683 1.00 0.00 C ATOM 336 C ALA A 26 -2.173 2.618 -2.018 1.00 0.00 C ATOM 337 O ALA A 26 -2.306 1.776 -1.129 1.00 0.00 O ATOM 338 CB ALA A 26 -3.035 4.904 -1.485 1.00 0.00 C ATOM 0 H ALA A 26 -1.265 5.532 -3.074 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.219 4.044 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.655 4.463 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.745 5.913 -1.192 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.599 4.945 -2.417 1.00 0.00 H new ATOM 344 N LEU A 27 -2.351 2.343 -3.306 1.00 0.00 N ATOM 345 CA LEU A 27 -2.721 1.007 -3.759 1.00 0.00 C ATOM 346 C LEU A 27 -1.577 0.022 -3.542 1.00 0.00 C ATOM 347 O LEU A 27 -1.784 -1.088 -3.051 1.00 0.00 O ATOM 348 CB LEU A 27 -3.109 1.038 -5.239 1.00 0.00 C ATOM 349 CG LEU A 27 -4.363 1.840 -5.587 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.260 2.407 -6.995 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.606 0.972 -5.449 1.00 0.00 C ATOM 0 H LEU A 27 -2.245 3.028 -4.055 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.577 0.675 -3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.272 1.447 -5.805 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.252 0.012 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.445 2.672 -4.888 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.161 2.975 -7.225 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.392 3.062 -7.061 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.153 1.590 -7.709 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.489 1.559 -5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.532 0.120 -6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.688 0.615 -4.423 1.00 0.00 H new ATOM 363 N LYS A 28 -0.369 0.436 -3.908 1.00 0.00 N ATOM 364 CA LYS A 28 0.810 -0.407 -3.751 1.00 0.00 C ATOM 365 C LYS A 28 0.956 -0.874 -2.306 1.00 0.00 C ATOM 366 O LYS A 28 1.132 -2.063 -2.043 1.00 0.00 O ATOM 367 CB LYS A 28 2.067 0.352 -4.182 1.00 0.00 C ATOM 368 CG LYS A 28 2.417 0.166 -5.648 1.00 0.00 C ATOM 369 CD LYS A 28 3.561 1.072 -6.068 1.00 0.00 C ATOM 370 CE LYS A 28 3.053 2.414 -6.574 1.00 0.00 C ATOM 371 NZ LYS A 28 2.615 2.340 -7.995 1.00 0.00 N ATOM 0 H LYS A 28 -0.181 1.352 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 28 0.686 -1.283 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.926 1.414 -3.983 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.908 0.022 -3.572 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.690 -0.874 -5.829 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.541 0.377 -6.262 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.230 1.231 -5.222 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.144 0.585 -6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.220 2.744 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.840 3.161 -6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.519 3.302 -8.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.321 1.815 -8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.699 1.851 -8.051 1.00 0.00 H new ATOM 385 N ALA A 29 0.880 0.070 -1.374 1.00 0.00 N ATOM 386 CA ALA A 29 1.001 -0.246 0.044 1.00 0.00 C ATOM 387 C ALA A 29 -0.111 -1.188 0.493 1.00 0.00 C ATOM 388 O ALA A 29 0.134 -2.153 1.219 1.00 0.00 O ATOM 389 CB ALA A 29 0.980 1.030 0.873 1.00 0.00 C ATOM 0 H ALA A 29 0.735 1.059 -1.575 1.00 0.00 H new ATOM 0 HA ALA A 29 1.955 -0.751 0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.071 0.779 1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.813 1.669 0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.041 1.558 0.705 1.00 0.00 H new ATOM 395 N LEU A 30 -1.334 -0.903 0.058 1.00 0.00 N ATOM 396 CA LEU A 30 -2.484 -1.725 0.416 1.00 0.00 C ATOM 397 C LEU A 30 -2.294 -3.163 -0.056 1.00 0.00 C ATOM 398 O LEU A 30 -2.414 -4.105 0.727 1.00 0.00 O ATOM 399 CB LEU A 30 -3.761 -1.142 -0.192 1.00 0.00 C ATOM 400 CG LEU A 30 -4.386 0.034 0.561 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.573 0.590 -0.210 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.808 -0.392 1.959 1.00 0.00 C ATOM 0 H LEU A 30 -1.554 -0.109 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.573 -1.727 1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.541 -0.820 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.502 -1.938 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.638 0.821 0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.005 1.426 0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.242 0.933 -1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.324 -0.190 -0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.250 0.457 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.540 -1.196 1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.936 -0.742 2.511 1.00 0.00 H new ATOM 414 N ALA A 31 -1.995 -3.324 -1.341 1.00 0.00 N ATOM 415 CA ALA A 31 -1.783 -4.647 -1.916 1.00 0.00 C ATOM 416 C ALA A 31 -0.618 -5.360 -1.238 1.00 0.00 C ATOM 417 O ALA A 31 -0.660 -6.571 -1.023 1.00 0.00 O ATOM 418 CB ALA A 31 -1.539 -4.538 -3.413 1.00 0.00 C ATOM 0 H ALA A 31 -1.894 -2.555 -2.003 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.683 -5.238 -1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.382 -5.533 -3.829 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.404 -4.077 -3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.656 -3.926 -3.594 1.00 0.00 H new ATOM 424 N ALA A 32 0.421 -4.601 -0.905 1.00 0.00 N ATOM 425 CA ALA A 32 1.597 -5.161 -0.250 1.00 0.00 C ATOM 426 C ALA A 32 1.246 -5.720 1.125 1.00 0.00 C ATOM 427 O ALA A 32 1.404 -6.914 1.380 1.00 0.00 O ATOM 428 CB ALA A 32 2.687 -4.107 -0.132 1.00 0.00 C ATOM 0 H ALA A 32 0.472 -3.597 -1.078 1.00 0.00 H new ATOM 0 HA ALA A 32 1.967 -5.983 -0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.559 -4.539 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.966 -3.759 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.318 -3.267 0.456 1.00 0.00 H new ATOM 434 N THR A 33 0.771 -4.848 2.009 1.00 0.00 N ATOM 435 CA THR A 33 0.400 -5.254 3.359 1.00 0.00 C ATOM 436 C THR A 33 -0.623 -6.384 3.332 1.00 0.00 C ATOM 437 O THR A 33 -0.430 -7.425 3.958 1.00 0.00 O ATOM 438 CB THR A 33 -0.178 -4.073 4.161 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.407 -3.634 3.572 1.00 0.00 O ATOM 440 CG2 THR A 33 0.809 -2.916 4.208 1.00 0.00 C ATOM 0 H THR A 33 0.634 -3.856 1.814 1.00 0.00 H new ATOM 0 HA THR A 33 1.311 -5.604 3.846 1.00 0.00 H new ATOM 0 HB THR A 33 -0.365 -4.412 5.180 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.216 -3.124 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.379 -2.094 4.780 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.733 -3.245 4.684 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.024 -2.579 3.194 1.00 0.00 H new ATOM 448 N GLY A 34 -1.713 -6.172 2.600 1.00 0.00 N ATOM 449 CA GLY A 34 -2.750 -7.182 2.505 1.00 0.00 C ATOM 450 C GLY A 34 -4.133 -6.620 2.766 1.00 0.00 C ATOM 451 O GLY A 34 -4.931 -7.224 3.484 1.00 0.00 O ATOM 0 H GLY A 34 -1.896 -5.319 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.725 -7.631 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.544 -7.978 3.220 1.00 0.00 H new ATOM 455 N ARG A 35 -4.418 -5.460 2.184 1.00 0.00 N ATOM 456 CA ARG A 35 -5.714 -4.814 2.360 1.00 0.00 C ATOM 457 C ARG A 35 -6.234 -5.019 3.780 1.00 0.00 C ATOM 458 O ARG A 35 -7.430 -5.223 3.991 1.00 0.00 O ATOM 459 CB ARG A 35 -6.723 -5.365 1.351 1.00 0.00 C ATOM 460 CG ARG A 35 -6.316 -5.149 -0.097 1.00 0.00 C ATOM 461 CD ARG A 35 -5.444 -6.285 -0.607 1.00 0.00 C ATOM 462 NE ARG A 35 -6.208 -7.514 -0.807 1.00 0.00 N ATOM 463 CZ ARG A 35 -5.653 -8.684 -1.104 1.00 0.00 C ATOM 464 NH1 ARG A 35 -4.337 -8.784 -1.233 1.00 0.00 N ATOM 465 NH2 ARG A 35 -6.415 -9.757 -1.272 1.00 0.00 N ATOM 0 H ARG A 35 -3.769 -4.948 1.586 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.586 -3.745 2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.854 -6.433 1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.690 -4.892 1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.208 -5.067 -0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.777 -4.206 -0.187 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.978 -5.990 -1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.638 -6.471 0.103 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.223 -7.472 -0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.748 -7.961 -1.104 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.914 -9.684 -1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.428 -9.684 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.988 -10.655 -1.500 1.00 0.00 H new ATOM 479 N LYS A 36 -5.329 -4.962 4.751 1.00 0.00 N ATOM 480 CA LYS A 36 -5.695 -5.140 6.151 1.00 0.00 C ATOM 481 C LYS A 36 -6.345 -3.878 6.708 1.00 0.00 C ATOM 482 O LYS A 36 -7.530 -3.872 7.042 1.00 0.00 O ATOM 483 CB LYS A 36 -4.460 -5.499 6.980 1.00 0.00 C ATOM 484 CG LYS A 36 -4.054 -6.958 6.866 1.00 0.00 C ATOM 485 CD LYS A 36 -3.348 -7.440 8.122 1.00 0.00 C ATOM 486 CE LYS A 36 -3.143 -8.947 8.103 1.00 0.00 C ATOM 487 NZ LYS A 36 -2.530 -9.440 9.368 1.00 0.00 N ATOM 0 H LYS A 36 -4.335 -4.794 4.594 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.416 -5.956 6.212 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.626 -4.873 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.655 -5.266 8.027 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.938 -7.570 6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.397 -7.088 6.006 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.383 -6.942 8.212 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.933 -7.162 8.999 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.102 -9.442 7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.505 -9.216 7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.407 -10.471 9.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.604 -8.987 9.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.151 -9.206 10.169 1.00 0.00 H new ATOM 501 N THR A 37 -5.562 -2.807 6.803 1.00 0.00 N ATOM 502 CA THR A 37 -6.062 -1.539 7.319 1.00 0.00 C ATOM 503 C THR A 37 -5.339 -0.361 6.676 1.00 0.00 C ATOM 504 O THR A 37 -4.322 -0.535 6.005 1.00 0.00 O ATOM 505 CB THR A 37 -5.902 -1.452 8.849 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.047 -0.095 9.280 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.544 -1.985 9.282 1.00 0.00 C ATOM 0 H THR A 37 -4.580 -2.793 6.529 1.00 0.00 H new ATOM 0 HA THR A 37 -7.122 -1.492 7.069 1.00 0.00 H new ATOM 0 HB THR A 37 -6.678 -2.064 9.309 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.946 -0.048 10.254 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.454 -1.913 10.366 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.448 -3.027 8.978 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.756 -1.396 8.813 1.00 0.00 H new ATOM 515 N ALA A 38 -5.870 0.839 6.887 1.00 0.00 N ATOM 516 CA ALA A 38 -5.273 2.047 6.330 1.00 0.00 C ATOM 517 C ALA A 38 -3.896 2.307 6.932 1.00 0.00 C ATOM 518 O ALA A 38 -2.997 2.803 6.255 1.00 0.00 O ATOM 519 CB ALA A 38 -6.186 3.242 6.560 1.00 0.00 C ATOM 0 H ALA A 38 -6.712 1.001 7.439 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.150 1.900 5.257 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.727 4.137 6.139 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.146 3.065 6.076 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.339 3.382 7.630 1.00 0.00 H new ATOM 525 N GLU A 39 -3.740 1.969 8.208 1.00 0.00 N ATOM 526 CA GLU A 39 -2.473 2.168 8.901 1.00 0.00 C ATOM 527 C GLU A 39 -1.370 1.319 8.273 1.00 0.00 C ATOM 528 O GLU A 39 -0.319 1.832 7.894 1.00 0.00 O ATOM 529 CB GLU A 39 -2.617 1.821 10.384 1.00 0.00 C ATOM 530 CG GLU A 39 -1.315 1.920 11.161 1.00 0.00 C ATOM 531 CD GLU A 39 -1.091 3.299 11.751 1.00 0.00 C ATOM 532 OE1 GLU A 39 -1.130 4.285 10.985 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.875 3.393 12.977 1.00 0.00 O ATOM 0 H GLU A 39 -4.475 1.556 8.782 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.198 3.218 8.806 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.351 2.488 10.835 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.009 0.808 10.475 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.318 1.182 11.963 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.483 1.671 10.502 1.00 0.00 H new ATOM 540 N GLU A 40 -1.621 0.018 8.170 1.00 0.00 N ATOM 541 CA GLU A 40 -0.649 -0.903 7.590 1.00 0.00 C ATOM 542 C GLU A 40 0.033 -0.280 6.376 1.00 0.00 C ATOM 543 O GLU A 40 1.245 -0.400 6.202 1.00 0.00 O ATOM 544 CB GLU A 40 -1.331 -2.213 7.189 1.00 0.00 C ATOM 545 CG GLU A 40 -1.331 -3.260 8.290 1.00 0.00 C ATOM 546 CD GLU A 40 -0.115 -4.164 8.236 1.00 0.00 C ATOM 547 OE1 GLU A 40 1.013 -3.653 8.397 1.00 0.00 O ATOM 548 OE2 GLU A 40 -0.292 -5.384 8.033 1.00 0.00 O ATOM 0 H GLU A 40 -2.487 -0.422 8.480 1.00 0.00 H new ATOM 0 HA GLU A 40 0.110 -1.113 8.344 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.360 -2.003 6.899 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.829 -2.621 6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.366 -2.762 9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.233 -3.866 8.210 1.00 0.00 H new ATOM 555 N ALA A 41 -0.755 0.386 5.538 1.00 0.00 N ATOM 556 CA ALA A 41 -0.228 1.030 4.341 1.00 0.00 C ATOM 557 C ALA A 41 0.824 2.074 4.697 1.00 0.00 C ATOM 558 O ALA A 41 1.843 2.201 4.016 1.00 0.00 O ATOM 559 CB ALA A 41 -1.357 1.666 3.543 1.00 0.00 C ATOM 0 H ALA A 41 -1.761 0.494 5.666 1.00 0.00 H new ATOM 0 HA ALA A 41 0.250 0.266 3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.949 2.143 2.652 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.072 0.898 3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.860 2.413 4.157 1.00 0.00 H new ATOM 565 N LEU A 42 0.572 2.820 5.767 1.00 0.00 N ATOM 566 CA LEU A 42 1.499 3.855 6.214 1.00 0.00 C ATOM 567 C LEU A 42 2.840 3.249 6.615 1.00 0.00 C ATOM 568 O LEU A 42 3.895 3.827 6.357 1.00 0.00 O ATOM 569 CB LEU A 42 0.902 4.627 7.392 1.00 0.00 C ATOM 570 CG LEU A 42 0.068 5.858 7.035 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.970 7.013 6.627 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.918 5.529 5.923 1.00 0.00 C ATOM 0 H LEU A 42 -0.266 2.728 6.341 1.00 0.00 H new ATOM 0 HA LEU A 42 1.666 4.542 5.384 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.277 3.945 7.968 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.717 4.942 8.044 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.497 6.160 7.917 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.359 7.880 6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.636 7.264 7.453 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.562 6.723 5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.503 6.416 5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.372 5.202 5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.585 4.733 6.252 1.00 0.00 H new ATOM 584 N ALA A 43 2.790 2.080 7.245 1.00 0.00 N ATOM 585 CA ALA A 43 4.001 1.393 7.678 1.00 0.00 C ATOM 586 C ALA A 43 4.791 0.869 6.483 1.00 0.00 C ATOM 587 O ALA A 43 6.003 0.670 6.568 1.00 0.00 O ATOM 588 CB ALA A 43 3.652 0.253 8.623 1.00 0.00 C ATOM 0 H ALA A 43 1.924 1.589 7.467 1.00 0.00 H new ATOM 0 HA ALA A 43 4.627 2.111 8.208 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.566 -0.251 8.938 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.136 0.650 9.497 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.003 -0.458 8.111 1.00 0.00 H new ATOM 594 N TRP A 44 4.098 0.646 5.373 1.00 0.00 N ATOM 595 CA TRP A 44 4.736 0.144 4.161 1.00 0.00 C ATOM 596 C TRP A 44 5.210 1.293 3.279 1.00 0.00 C ATOM 597 O TRP A 44 6.152 1.144 2.500 1.00 0.00 O ATOM 598 CB TRP A 44 3.767 -0.748 3.382 1.00 0.00 C ATOM 599 CG TRP A 44 4.347 -1.283 2.108 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.806 -2.550 1.885 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.531 -0.566 0.883 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.265 -2.664 0.595 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.106 -1.461 -0.041 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.264 0.743 0.475 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.419 -1.086 -1.345 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.576 1.115 -0.819 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.147 0.203 -1.717 1.00 0.00 C ATOM 0 H TRP A 44 3.094 0.805 5.286 1.00 0.00 H new ATOM 0 HA TRP A 44 5.605 -0.445 4.455 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.465 -1.583 4.014 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.866 -0.180 3.152 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.808 -3.345 2.615 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.660 -3.507 0.179 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.821 1.452 1.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.860 -1.787 -2.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.376 2.126 -1.144 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.377 0.524 -2.722 1.00 0.00 H new ATOM 618 N LEU A 45 4.551 2.440 3.405 1.00 0.00 N ATOM 619 CA LEU A 45 4.906 3.617 2.618 1.00 0.00 C ATOM 620 C LEU A 45 6.115 4.328 3.218 1.00 0.00 C ATOM 621 O LEU A 45 6.940 4.888 2.495 1.00 0.00 O ATOM 622 CB LEU A 45 3.720 4.579 2.541 1.00 0.00 C ATOM 623 CG LEU A 45 2.494 4.074 1.780 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.247 4.826 2.216 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.704 4.211 0.279 1.00 0.00 C ATOM 0 H LEU A 45 3.768 2.580 4.044 1.00 0.00 H new ATOM 0 HA LEU A 45 5.164 3.287 1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.414 4.829 3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.058 5.504 2.073 1.00 0.00 H new ATOM 0 HG LEU A 45 2.356 3.018 2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.385 4.452 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.086 4.676 3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.374 5.890 2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.821 3.847 -0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.869 5.259 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.573 3.625 -0.022 1.00 0.00 H new ATOM 637 N HIS A 46 6.214 4.301 4.543 1.00 0.00 N ATOM 638 CA HIS A 46 7.324 4.941 5.240 1.00 0.00 C ATOM 639 C HIS A 46 8.604 4.124 5.089 1.00 0.00 C ATOM 640 O HIS A 46 9.696 4.600 5.399 1.00 0.00 O ATOM 641 CB HIS A 46 6.990 5.118 6.721 1.00 0.00 C ATOM 642 CG HIS A 46 6.230 6.375 7.017 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.826 7.616 7.089 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.913 6.577 7.258 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.910 8.527 7.364 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.740 7.922 7.471 1.00 0.00 N ATOM 0 H HIS A 46 5.539 3.843 5.156 1.00 0.00 H new ATOM 0 HA HIS A 46 7.485 5.922 4.792 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.406 4.262 7.058 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.916 5.119 7.296 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.142 5.821 7.279 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.087 9.586 7.481 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.853 8.380 7.678 1.00 0.00 H new