USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 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= -1.75 K(o=-2.6,f=-3.4!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.863 USER MOD Single : A 19 MET CE :methyl -107:sc= -0.29 (180deg=-1.76!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -78:sc= 0.324 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0404 USER MOD Single : A 46 HIS : no HD1:sc= -0.101 X(o=-0.1,f=0.017) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.407 2.291 1.542 1.00 0.00 N ATOM 114 CA LEU A 12 -9.076 2.185 2.132 1.00 0.00 C ATOM 115 C LEU A 12 -8.176 3.318 1.650 1.00 0.00 C ATOM 116 O LEU A 12 -7.169 3.638 2.285 1.00 0.00 O ATOM 117 CB LEU A 12 -8.448 0.835 1.783 1.00 0.00 C ATOM 118 CG LEU A 12 -8.719 -0.305 2.765 1.00 0.00 C ATOM 119 CD1 LEU A 12 -10.212 -0.565 2.883 1.00 0.00 C ATOM 120 CD2 LEU A 12 -7.988 -1.568 2.331 1.00 0.00 C ATOM 0 HA LEU A 12 -9.178 2.262 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.807 0.533 0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.369 0.969 1.701 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.344 -0.011 3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.385 -1.380 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.711 0.336 3.241 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.612 -0.838 1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.192 -2.369 3.041 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.332 -1.865 1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.916 -1.375 2.300 1.00 0.00 H new ATOM 132 N LEU A 13 -8.544 3.922 0.526 1.00 0.00 N ATOM 133 CA LEU A 13 -7.771 5.022 -0.040 1.00 0.00 C ATOM 134 C LEU A 13 -8.128 6.343 0.633 1.00 0.00 C ATOM 135 O LEU A 13 -7.308 7.257 0.702 1.00 0.00 O ATOM 136 CB LEU A 13 -8.017 5.122 -1.547 1.00 0.00 C ATOM 137 CG LEU A 13 -7.365 4.038 -2.406 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.850 4.098 -2.283 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.880 2.662 -2.011 1.00 0.00 C ATOM 0 H LEU A 13 -9.373 3.669 -0.012 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.715 4.819 0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.093 5.098 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.660 6.093 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.632 4.218 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.404 3.319 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.496 5.073 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.563 3.944 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.405 1.903 -2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.645 2.472 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.960 2.623 -2.153 1.00 0.00 H new ATOM 151 N GLU A 14 -9.358 6.434 1.130 1.00 0.00 N ATOM 152 CA GLU A 14 -9.823 7.643 1.800 1.00 0.00 C ATOM 153 C GLU A 14 -8.743 8.205 2.720 1.00 0.00 C ATOM 154 O GLU A 14 -8.301 9.345 2.577 1.00 0.00 O ATOM 155 CB GLU A 14 -11.092 7.352 2.603 1.00 0.00 C ATOM 156 CG GLU A 14 -12.375 7.633 1.838 1.00 0.00 C ATOM 157 CD GLU A 14 -13.557 6.850 2.374 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.830 6.942 3.589 1.00 0.00 O ATOM 159 OE2 GLU A 14 -14.210 6.144 1.577 1.00 0.00 O ATOM 0 H GLU A 14 -10.050 5.686 1.081 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.048 8.387 1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.085 6.307 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.082 7.953 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.597 8.699 1.888 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.228 7.387 0.786 1.00 0.00 H new ATOM 166 N PRO A 15 -8.307 7.386 3.689 1.00 0.00 N ATOM 167 CA PRO A 15 -7.274 7.779 4.652 1.00 0.00 C ATOM 168 C PRO A 15 -5.899 7.907 4.007 1.00 0.00 C ATOM 169 O PRO A 15 -5.133 8.818 4.328 1.00 0.00 O ATOM 170 CB PRO A 15 -7.284 6.635 5.668 1.00 0.00 C ATOM 171 CG PRO A 15 -7.806 5.462 4.913 1.00 0.00 C ATOM 172 CD PRO A 15 -8.789 6.014 3.918 1.00 0.00 C ATOM 0 HA PRO A 15 -7.474 8.757 5.089 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.284 6.442 6.057 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.919 6.870 6.522 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.998 4.931 4.410 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.287 4.749 5.583 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.798 5.432 2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.806 6.005 4.310 1.00 0.00 H new ATOM 180 N LEU A 16 -5.590 6.991 3.095 1.00 0.00 N ATOM 181 CA LEU A 16 -4.306 7.002 2.404 1.00 0.00 C ATOM 182 C LEU A 16 -4.245 8.137 1.387 1.00 0.00 C ATOM 183 O LEU A 16 -3.174 8.472 0.877 1.00 0.00 O ATOM 184 CB LEU A 16 -4.070 5.662 1.704 1.00 0.00 C ATOM 185 CG LEU A 16 -3.958 4.440 2.616 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.714 3.183 1.795 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.847 4.636 3.637 1.00 0.00 C ATOM 0 H LEU A 16 -6.212 6.231 2.817 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.523 7.161 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.886 5.493 1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.155 5.738 1.117 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.900 4.323 3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.637 2.323 2.460 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.543 3.033 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.787 3.290 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.782 3.756 4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.898 4.779 3.120 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.064 5.513 4.247 1.00 0.00 H new ATOM 199 N LEU A 17 -5.399 8.728 1.098 1.00 0.00 N ATOM 200 CA LEU A 17 -5.477 9.829 0.143 1.00 0.00 C ATOM 201 C LEU A 17 -5.469 11.174 0.862 1.00 0.00 C ATOM 202 O LEU A 17 -4.720 12.080 0.497 1.00 0.00 O ATOM 203 CB LEU A 17 -6.739 9.701 -0.711 1.00 0.00 C ATOM 204 CG LEU A 17 -6.726 8.595 -1.767 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.099 8.449 -2.405 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.671 8.882 -2.826 1.00 0.00 C ATOM 0 H LEU A 17 -6.294 8.464 1.511 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.602 9.779 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.587 9.532 -0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.912 10.653 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.475 7.654 -1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.070 7.657 -3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.832 8.197 -1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.381 9.388 -2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.676 8.085 -3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.892 9.832 -3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.689 8.934 -2.356 1.00 0.00 H new ATOM 218 N ALA A 18 -6.307 11.297 1.886 1.00 0.00 N ATOM 219 CA ALA A 18 -6.394 12.530 2.659 1.00 0.00 C ATOM 220 C ALA A 18 -5.074 12.832 3.361 1.00 0.00 C ATOM 221 O ALA A 18 -4.820 13.967 3.763 1.00 0.00 O ATOM 222 CB ALA A 18 -7.525 12.439 3.672 1.00 0.00 C ATOM 0 H ALA A 18 -6.936 10.558 2.200 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.604 13.348 1.970 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.578 13.366 4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.469 12.279 3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.340 11.606 4.350 1.00 0.00 H new ATOM 228 N MET A 19 -4.239 11.808 3.507 1.00 0.00 N ATOM 229 CA MET A 19 -2.945 11.965 4.161 1.00 0.00 C ATOM 230 C MET A 19 -1.948 12.655 3.235 1.00 0.00 C ATOM 231 O MET A 19 -0.994 13.283 3.692 1.00 0.00 O ATOM 232 CB MET A 19 -2.400 10.603 4.593 1.00 0.00 C ATOM 233 CG MET A 19 -3.147 9.994 5.768 1.00 0.00 C ATOM 234 SD MET A 19 -2.441 10.464 7.359 1.00 0.00 S ATOM 235 CE MET A 19 -1.786 8.892 7.917 1.00 0.00 C ATOM 0 H MET A 19 -4.435 10.861 3.181 1.00 0.00 H new ATOM 0 HA MET A 19 -3.085 12.589 5.044 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.448 9.917 3.747 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.348 10.709 4.858 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.191 10.307 5.731 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.136 8.908 5.677 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.410 8.503 8.721 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.780 8.185 7.087 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.768 9.031 8.282 1.00 0.00 H new ATOM 245 N GLY A 20 -2.176 12.533 1.931 1.00 0.00 N ATOM 246 CA GLY A 20 -1.289 13.150 0.962 1.00 0.00 C ATOM 247 C GLY A 20 -0.828 12.176 -0.104 1.00 0.00 C ATOM 248 O GLY A 20 -0.560 12.568 -1.240 1.00 0.00 O ATOM 0 H GLY A 20 -2.959 12.018 1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.800 13.988 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.420 13.558 1.478 1.00 0.00 H new ATOM 252 N PHE A 21 -0.734 10.901 0.261 1.00 0.00 N ATOM 253 CA PHE A 21 -0.299 9.869 -0.672 1.00 0.00 C ATOM 254 C PHE A 21 -1.284 9.732 -1.829 1.00 0.00 C ATOM 255 O PHE A 21 -2.501 9.793 -1.652 1.00 0.00 O ATOM 256 CB PHE A 21 -0.154 8.527 0.051 1.00 0.00 C ATOM 257 CG PHE A 21 0.454 8.646 1.419 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.830 8.644 1.582 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.350 8.761 2.541 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.392 8.752 2.840 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.206 8.870 3.802 1.00 0.00 C ATOM 262 CZ PHE A 21 1.579 8.866 3.951 1.00 0.00 C ATOM 0 H PHE A 21 -0.953 10.558 1.196 1.00 0.00 H new ATOM 0 HA PHE A 21 0.670 10.164 -1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.136 8.062 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.461 7.862 -0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.470 8.557 0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.424 8.766 2.429 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.466 8.747 2.954 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.432 8.958 4.669 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.016 8.952 4.935 1.00 0.00 H new ATOM 272 N PRO A 22 -0.747 9.542 -3.043 1.00 0.00 N ATOM 273 CA PRO A 22 -1.559 9.393 -4.254 1.00 0.00 C ATOM 274 C PRO A 22 -2.325 8.074 -4.279 1.00 0.00 C ATOM 275 O PRO A 22 -2.470 7.409 -3.253 1.00 0.00 O ATOM 276 CB PRO A 22 -0.526 9.432 -5.382 1.00 0.00 C ATOM 277 CG PRO A 22 0.743 8.974 -4.750 1.00 0.00 C ATOM 278 CD PRO A 22 0.696 9.459 -3.328 1.00 0.00 C ATOM 0 HA PRO A 22 -2.322 10.167 -4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.815 8.780 -6.206 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.424 10.437 -5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.829 7.888 -4.789 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.608 9.381 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.200 8.769 -2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.184 10.427 -3.217 1.00 0.00 H new ATOM 286 N VAL A 23 -2.813 7.701 -5.458 1.00 0.00 N ATOM 287 CA VAL A 23 -3.562 6.461 -5.617 1.00 0.00 C ATOM 288 C VAL A 23 -2.630 5.288 -5.900 1.00 0.00 C ATOM 289 O VAL A 23 -2.633 4.290 -5.178 1.00 0.00 O ATOM 290 CB VAL A 23 -4.593 6.570 -6.756 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.066 5.188 -7.183 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.768 7.436 -6.330 1.00 0.00 C ATOM 0 H VAL A 23 -2.703 8.240 -6.317 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.087 6.286 -4.678 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.113 7.044 -7.612 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.794 5.285 -7.988 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.215 4.604 -7.532 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.529 4.684 -6.335 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.486 7.502 -7.147 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.249 6.993 -5.458 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.412 8.435 -6.079 1.00 0.00 H new ATOM 302 N HIS A 24 -1.833 5.414 -6.956 1.00 0.00 N ATOM 303 CA HIS A 24 -0.894 4.364 -7.335 1.00 0.00 C ATOM 304 C HIS A 24 -0.048 3.935 -6.140 1.00 0.00 C ATOM 305 O HIS A 24 0.282 2.758 -5.990 1.00 0.00 O ATOM 306 CB HIS A 24 0.012 4.845 -8.469 1.00 0.00 C ATOM 307 CG HIS A 24 0.260 6.322 -8.451 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.089 7.156 -9.493 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.824 7.114 -7.510 1.00 0.00 C ATOM 310 CE1 HIS A 24 0.252 8.397 -9.193 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.807 8.399 -7.995 1.00 0.00 N ATOM 0 H HIS A 24 -1.818 6.233 -7.564 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.469 3.504 -7.679 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.967 4.324 -8.406 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.438 4.572 -9.423 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.215 6.795 -6.555 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.102 9.263 -9.821 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.165 9.221 -7.509 1.00 0.00 H new ATOM 320 N THR A 25 0.300 4.897 -5.291 1.00 0.00 N ATOM 321 CA THR A 25 1.108 4.619 -4.111 1.00 0.00 C ATOM 322 C THR A 25 0.278 3.952 -3.020 1.00 0.00 C ATOM 323 O THR A 25 0.618 2.869 -2.543 1.00 0.00 O ATOM 324 CB THR A 25 1.738 5.906 -3.546 1.00 0.00 C ATOM 325 OG1 THR A 25 2.564 6.525 -4.539 1.00 0.00 O ATOM 326 CG2 THR A 25 2.566 5.604 -2.306 1.00 0.00 C ATOM 0 H THR A 25 0.034 5.876 -5.399 1.00 0.00 H new ATOM 0 HA THR A 25 1.902 3.941 -4.425 1.00 0.00 H new ATOM 0 HB THR A 25 0.933 6.587 -3.269 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.959 7.343 -4.172 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.001 6.528 -1.925 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.928 5.161 -1.541 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.363 4.906 -2.562 1.00 0.00 H new ATOM 334 N ALA A 26 -0.812 4.604 -2.630 1.00 0.00 N ATOM 335 CA ALA A 26 -1.692 4.072 -1.598 1.00 0.00 C ATOM 336 C ALA A 26 -2.114 2.642 -1.919 1.00 0.00 C ATOM 337 O ALA A 26 -2.303 1.822 -1.019 1.00 0.00 O ATOM 338 CB ALA A 26 -2.916 4.962 -1.437 1.00 0.00 C ATOM 0 H ALA A 26 -1.107 5.502 -3.014 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.141 4.058 -0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.565 4.552 -0.663 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.601 5.966 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.460 5.006 -2.380 1.00 0.00 H new ATOM 344 N LEU A 27 -2.261 2.349 -3.206 1.00 0.00 N ATOM 345 CA LEU A 27 -2.661 1.017 -3.647 1.00 0.00 C ATOM 346 C LEU A 27 -1.549 0.003 -3.396 1.00 0.00 C ATOM 347 O LEU A 27 -1.795 -1.093 -2.894 1.00 0.00 O ATOM 348 CB LEU A 27 -3.023 1.037 -5.133 1.00 0.00 C ATOM 349 CG LEU A 27 -4.225 1.900 -5.520 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.105 2.368 -6.962 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.522 1.131 -5.313 1.00 0.00 C ATOM 0 H LEU A 27 -2.109 3.016 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.536 0.718 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.155 1.386 -5.693 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.218 0.013 -5.453 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.240 2.779 -4.875 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.969 2.980 -7.219 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.195 2.957 -7.079 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.064 1.502 -7.623 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.367 1.760 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.516 0.234 -5.933 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.613 0.847 -4.265 1.00 0.00 H new ATOM 363 N LYS A 28 -0.324 0.378 -3.748 1.00 0.00 N ATOM 364 CA LYS A 28 0.828 -0.496 -3.559 1.00 0.00 C ATOM 365 C LYS A 28 0.944 -0.936 -2.103 1.00 0.00 C ATOM 366 O LYS A 28 1.077 -2.124 -1.813 1.00 0.00 O ATOM 367 CB LYS A 28 2.111 0.217 -3.991 1.00 0.00 C ATOM 368 CG LYS A 28 2.467 -0.003 -5.451 1.00 0.00 C ATOM 369 CD LYS A 28 3.665 0.835 -5.865 1.00 0.00 C ATOM 370 CE LYS A 28 3.239 2.198 -6.388 1.00 0.00 C ATOM 371 NZ LYS A 28 4.230 2.759 -7.347 1.00 0.00 N ATOM 0 H LYS A 28 -0.103 1.282 -4.166 1.00 0.00 H new ATOM 0 HA LYS A 28 0.686 -1.382 -4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.001 1.286 -3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.936 -0.129 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.684 -1.058 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.611 0.249 -6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.332 0.964 -5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.229 0.309 -6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.269 2.112 -6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.114 2.885 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.903 3.688 -7.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.150 2.865 -6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.330 2.116 -8.158 1.00 0.00 H new ATOM 385 N ALA A 29 0.890 0.030 -1.192 1.00 0.00 N ATOM 386 CA ALA A 29 0.985 -0.258 0.234 1.00 0.00 C ATOM 387 C ALA A 29 -0.148 -1.172 0.686 1.00 0.00 C ATOM 388 O ALA A 29 0.059 -2.089 1.483 1.00 0.00 O ATOM 389 CB ALA A 29 0.975 1.035 1.036 1.00 0.00 C ATOM 0 H ALA A 29 0.781 1.019 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 29 1.927 -0.776 0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.046 0.804 2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.823 1.653 0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.048 1.575 0.844 1.00 0.00 H new ATOM 395 N LEU A 30 -1.347 -0.918 0.174 1.00 0.00 N ATOM 396 CA LEU A 30 -2.515 -1.718 0.526 1.00 0.00 C ATOM 397 C LEU A 30 -2.331 -3.169 0.094 1.00 0.00 C ATOM 398 O LEU A 30 -2.423 -4.086 0.910 1.00 0.00 O ATOM 399 CB LEU A 30 -3.771 -1.136 -0.125 1.00 0.00 C ATOM 400 CG LEU A 30 -4.335 0.131 0.519 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.405 0.750 -0.368 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.897 -0.176 1.899 1.00 0.00 C ATOM 0 H LEU A 30 -1.536 -0.164 -0.487 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.629 -1.692 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.548 -0.920 -1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.548 -1.901 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.523 0.850 0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.795 1.651 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.972 1.008 -1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.216 0.036 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.294 0.738 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.695 -0.913 1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.105 -0.573 2.534 1.00 0.00 H new ATOM 414 N ALA A 31 -2.068 -3.370 -1.193 1.00 0.00 N ATOM 415 CA ALA A 31 -1.867 -4.709 -1.732 1.00 0.00 C ATOM 416 C ALA A 31 -0.649 -5.376 -1.102 1.00 0.00 C ATOM 417 O ALA A 31 -0.625 -6.592 -0.911 1.00 0.00 O ATOM 418 CB ALA A 31 -1.717 -4.652 -3.245 1.00 0.00 C ATOM 0 H ALA A 31 -1.989 -2.622 -1.882 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.744 -5.308 -1.488 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.567 -5.659 -3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.618 -4.223 -3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.858 -4.032 -3.502 1.00 0.00 H new ATOM 424 N ALA A 32 0.361 -4.573 -0.783 1.00 0.00 N ATOM 425 CA ALA A 32 1.582 -5.087 -0.174 1.00 0.00 C ATOM 426 C ALA A 32 1.310 -5.634 1.223 1.00 0.00 C ATOM 427 O ALA A 32 1.711 -6.751 1.553 1.00 0.00 O ATOM 428 CB ALA A 32 2.643 -3.998 -0.119 1.00 0.00 C ATOM 0 H ALA A 32 0.358 -3.565 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 32 1.950 -5.906 -0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.549 -4.396 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.866 -3.656 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.275 -3.161 0.474 1.00 0.00 H new ATOM 434 N THR A 33 0.626 -4.841 2.042 1.00 0.00 N ATOM 435 CA THR A 33 0.303 -5.245 3.404 1.00 0.00 C ATOM 436 C THR A 33 -0.702 -6.391 3.414 1.00 0.00 C ATOM 437 O THR A 33 -0.466 -7.430 4.029 1.00 0.00 O ATOM 438 CB THR A 33 -0.271 -4.069 4.218 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.434 -3.544 3.568 1.00 0.00 O ATOM 440 CG2 THR A 33 0.766 -2.967 4.380 1.00 0.00 C ATOM 0 H THR A 33 0.285 -3.915 1.785 1.00 0.00 H new ATOM 0 HA THR A 33 1.234 -5.577 3.864 1.00 0.00 H new ATOM 0 HB THR A 33 -0.544 -4.439 5.206 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.161 -2.983 2.812 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.339 -2.147 4.958 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.638 -3.362 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.065 -2.601 3.398 1.00 0.00 H new ATOM 448 N GLY A 34 -1.823 -6.196 2.727 1.00 0.00 N ATOM 449 CA GLY A 34 -2.846 -7.223 2.669 1.00 0.00 C ATOM 450 C GLY A 34 -4.243 -6.661 2.846 1.00 0.00 C ATOM 451 O GLY A 34 -5.093 -7.283 3.483 1.00 0.00 O ATOM 0 H GLY A 34 -2.041 -5.345 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.784 -7.739 1.711 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.656 -7.965 3.444 1.00 0.00 H new ATOM 455 N ARG A 35 -4.480 -5.481 2.283 1.00 0.00 N ATOM 456 CA ARG A 35 -5.783 -4.834 2.385 1.00 0.00 C ATOM 457 C ARG A 35 -6.379 -5.028 3.776 1.00 0.00 C ATOM 458 O ARG A 35 -7.587 -5.208 3.926 1.00 0.00 O ATOM 459 CB ARG A 35 -6.737 -5.392 1.327 1.00 0.00 C ATOM 460 CG ARG A 35 -6.304 -5.098 -0.099 1.00 0.00 C ATOM 461 CD ARG A 35 -5.360 -6.168 -0.626 1.00 0.00 C ATOM 462 NE ARG A 35 -6.029 -7.456 -0.790 1.00 0.00 N ATOM 463 CZ ARG A 35 -5.501 -8.479 -1.453 1.00 0.00 C ATOM 464 NH1 ARG A 35 -4.304 -8.365 -2.011 1.00 0.00 N ATOM 465 NH2 ARG A 35 -6.172 -9.619 -1.559 1.00 0.00 N ATOM 0 H ARG A 35 -3.787 -4.953 1.752 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.645 -3.766 2.214 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.820 -6.471 1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.731 -4.974 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.182 -5.037 -0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.812 -4.126 -0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.949 -5.849 -1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.520 -6.280 0.060 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.952 -7.577 -0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.786 -7.490 -1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.901 -9.152 -2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.094 -9.710 -1.131 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.766 -10.404 -2.068 1.00 0.00 H new ATOM 479 N LYS A 36 -5.522 -4.990 4.791 1.00 0.00 N ATOM 480 CA LYS A 36 -5.962 -5.161 6.171 1.00 0.00 C ATOM 481 C LYS A 36 -6.560 -3.867 6.715 1.00 0.00 C ATOM 482 O LYS A 36 -7.744 -3.810 7.050 1.00 0.00 O ATOM 483 CB LYS A 36 -4.791 -5.604 7.051 1.00 0.00 C ATOM 484 CG LYS A 36 -4.288 -7.001 6.735 1.00 0.00 C ATOM 485 CD LYS A 36 -5.276 -8.065 7.184 1.00 0.00 C ATOM 486 CE LYS A 36 -4.891 -9.440 6.660 1.00 0.00 C ATOM 487 NZ LYS A 36 -5.506 -10.532 7.464 1.00 0.00 N ATOM 0 H LYS A 36 -4.518 -4.842 4.684 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.732 -5.932 6.188 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.971 -4.896 6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.098 -5.565 8.096 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.116 -7.093 5.663 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.329 -7.163 7.227 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.318 -8.088 8.273 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.275 -7.807 6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.205 -9.533 5.620 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.806 -9.544 6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.220 -11.453 7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.187 -10.458 8.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.542 -10.448 7.428 1.00 0.00 H new ATOM 501 N THR A 37 -5.734 -2.829 6.800 1.00 0.00 N ATOM 502 CA THR A 37 -6.181 -1.536 7.303 1.00 0.00 C ATOM 503 C THR A 37 -5.291 -0.409 6.792 1.00 0.00 C ATOM 504 O THR A 37 -4.122 -0.626 6.471 1.00 0.00 O ATOM 505 CB THR A 37 -6.195 -1.506 8.843 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.622 -0.220 9.304 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.815 -1.819 9.402 1.00 0.00 C ATOM 0 H THR A 37 -4.752 -2.859 6.527 1.00 0.00 H new ATOM 0 HA THR A 37 -7.196 -1.388 6.935 1.00 0.00 H new ATOM 0 HB THR A 37 -6.893 -2.266 9.193 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.630 -0.210 10.284 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.849 -1.792 10.491 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.506 -2.811 9.073 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.100 -1.078 9.043 1.00 0.00 H new ATOM 515 N ALA A 38 -5.850 0.794 6.719 1.00 0.00 N ATOM 516 CA ALA A 38 -5.104 1.956 6.250 1.00 0.00 C ATOM 517 C ALA A 38 -3.740 2.042 6.925 1.00 0.00 C ATOM 518 O ALA A 38 -2.708 2.086 6.256 1.00 0.00 O ATOM 519 CB ALA A 38 -5.900 3.229 6.498 1.00 0.00 C ATOM 0 H ALA A 38 -6.817 0.990 6.978 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.942 1.845 5.178 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.331 4.089 6.143 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.848 3.175 5.963 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.091 3.336 7.566 1.00 0.00 H new ATOM 525 N GLU A 39 -3.743 2.066 8.254 1.00 0.00 N ATOM 526 CA GLU A 39 -2.504 2.149 9.019 1.00 0.00 C ATOM 527 C GLU A 39 -1.412 1.297 8.380 1.00 0.00 C ATOM 528 O GLU A 39 -0.361 1.806 7.991 1.00 0.00 O ATOM 529 CB GLU A 39 -2.739 1.698 10.462 1.00 0.00 C ATOM 530 CG GLU A 39 -3.759 2.544 11.206 1.00 0.00 C ATOM 531 CD GLU A 39 -4.355 1.824 12.400 1.00 0.00 C ATOM 532 OE1 GLU A 39 -3.690 1.774 13.456 1.00 0.00 O ATOM 533 OE2 GLU A 39 -5.487 1.311 12.278 1.00 0.00 O ATOM 0 H GLU A 39 -4.589 2.029 8.823 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.176 3.188 9.019 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.073 0.660 10.460 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.792 1.727 11.002 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.285 3.466 11.542 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.558 2.828 10.522 1.00 0.00 H new ATOM 540 N GLU A 40 -1.669 -0.003 8.275 1.00 0.00 N ATOM 541 CA GLU A 40 -0.708 -0.926 7.684 1.00 0.00 C ATOM 542 C GLU A 40 -0.047 -0.311 6.454 1.00 0.00 C ATOM 543 O GLU A 40 1.173 -0.360 6.301 1.00 0.00 O ATOM 544 CB GLU A 40 -1.395 -2.240 7.304 1.00 0.00 C ATOM 545 CG GLU A 40 -1.379 -3.278 8.414 1.00 0.00 C ATOM 546 CD GLU A 40 -0.161 -4.179 8.352 1.00 0.00 C ATOM 547 OE1 GLU A 40 0.963 -3.673 8.555 1.00 0.00 O ATOM 548 OE2 GLU A 40 -0.332 -5.390 8.102 1.00 0.00 O ATOM 0 H GLU A 40 -2.534 -0.440 8.591 1.00 0.00 H new ATOM 0 HA GLU A 40 0.064 -1.129 8.426 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.429 -2.033 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.905 -2.655 6.423 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.404 -2.773 9.379 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.281 -3.887 8.350 1.00 0.00 H new ATOM 555 N ALA A 41 -0.863 0.269 5.579 1.00 0.00 N ATOM 556 CA ALA A 41 -0.360 0.895 4.363 1.00 0.00 C ATOM 557 C ALA A 41 0.726 1.918 4.682 1.00 0.00 C ATOM 558 O ALA A 41 1.765 1.962 4.022 1.00 0.00 O ATOM 559 CB ALA A 41 -1.498 1.553 3.598 1.00 0.00 C ATOM 0 H ALA A 41 -1.876 0.318 5.690 1.00 0.00 H new ATOM 0 HA ALA A 41 0.081 0.117 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.107 2.016 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.239 0.800 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.964 2.315 4.223 1.00 0.00 H new ATOM 565 N LEU A 42 0.479 2.738 5.697 1.00 0.00 N ATOM 566 CA LEU A 42 1.436 3.762 6.103 1.00 0.00 C ATOM 567 C LEU A 42 2.773 3.136 6.489 1.00 0.00 C ATOM 568 O LEU A 42 3.835 3.674 6.177 1.00 0.00 O ATOM 569 CB LEU A 42 0.881 4.570 7.277 1.00 0.00 C ATOM 570 CG LEU A 42 0.013 5.775 6.912 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.867 6.893 6.337 1.00 0.00 C ATOM 572 CD2 LEU A 42 -1.074 5.370 5.927 1.00 0.00 C ATOM 0 H LEU A 42 -0.375 2.714 6.254 1.00 0.00 H new ATOM 0 HA LEU A 42 1.599 4.428 5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.293 3.902 7.906 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.719 4.920 7.879 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.466 6.142 7.820 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.232 7.742 6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.608 7.201 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.375 6.538 5.440 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.682 6.240 5.678 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.615 4.977 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.705 4.603 6.376 1.00 0.00 H new ATOM 584 N ALA A 43 2.712 1.994 7.166 1.00 0.00 N ATOM 585 CA ALA A 43 3.917 1.292 7.590 1.00 0.00 C ATOM 586 C ALA A 43 4.735 0.831 6.389 1.00 0.00 C ATOM 587 O ALA A 43 5.950 0.656 6.484 1.00 0.00 O ATOM 588 CB ALA A 43 3.554 0.106 8.471 1.00 0.00 C ATOM 0 H ALA A 43 1.841 1.535 7.433 1.00 0.00 H new ATOM 0 HA ALA A 43 4.528 1.986 8.167 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.463 -0.409 8.780 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.019 0.458 9.353 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.920 -0.582 7.912 1.00 0.00 H new ATOM 594 N TRP A 44 4.062 0.637 5.261 1.00 0.00 N ATOM 595 CA TRP A 44 4.728 0.195 4.040 1.00 0.00 C ATOM 596 C TRP A 44 5.179 1.387 3.204 1.00 0.00 C ATOM 597 O TRP A 44 6.186 1.318 2.498 1.00 0.00 O ATOM 598 CB TRP A 44 3.794 -0.696 3.219 1.00 0.00 C ATOM 599 CG TRP A 44 4.438 -1.254 1.987 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.916 -2.522 1.814 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.676 -0.563 0.756 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.437 -2.661 0.550 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.301 -1.474 -0.119 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.421 0.735 0.306 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.674 -1.124 -1.414 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.792 1.080 -0.979 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.412 0.154 -1.828 1.00 0.00 C ATOM 0 H TRP A 44 3.056 0.778 5.166 1.00 0.00 H new ATOM 0 HA TRP A 44 5.610 -0.380 4.324 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.447 -1.519 3.843 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.914 -0.121 2.932 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.888 -3.301 2.561 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.857 -3.510 0.172 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.942 1.456 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.153 -1.836 -2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.601 2.081 -1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.688 0.454 -2.828 1.00 0.00 H new ATOM 618 N LEU A 45 4.429 2.481 3.288 1.00 0.00 N ATOM 619 CA LEU A 45 4.753 3.690 2.539 1.00 0.00 C ATOM 620 C LEU A 45 5.978 4.384 3.127 1.00 0.00 C ATOM 621 O LEU A 45 6.823 4.900 2.395 1.00 0.00 O ATOM 622 CB LEU A 45 3.561 4.648 2.539 1.00 0.00 C ATOM 623 CG LEU A 45 2.289 4.137 1.860 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.082 4.944 2.312 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.434 4.193 0.346 1.00 0.00 C ATOM 0 H LEU A 45 3.593 2.555 3.867 1.00 0.00 H new ATOM 0 HA LEU A 45 4.980 3.402 1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.322 4.898 3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.864 5.573 2.049 1.00 0.00 H new ATOM 0 HG LEU A 45 2.136 3.098 2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.186 4.566 1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.967 4.853 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.226 5.992 2.050 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.520 3.826 -0.121 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.612 5.223 0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.274 3.571 0.038 1.00 0.00 H new ATOM 637 N HIS A 46 6.068 4.390 4.453 1.00 0.00 N ATOM 638 CA HIS A 46 7.191 5.018 5.140 1.00 0.00 C ATOM 639 C HIS A 46 8.496 4.295 4.821 1.00 0.00 C ATOM 640 O HIS A 46 9.579 4.866 4.943 1.00 0.00 O ATOM 641 CB HIS A 46 6.953 5.025 6.650 1.00 0.00 C ATOM 642 CG HIS A 46 6.203 6.228 7.133 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.815 7.430 7.422 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.885 6.411 7.376 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.904 8.299 7.823 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.725 7.706 7.804 1.00 0.00 N ATOM 0 H HIS A 46 5.377 3.967 5.073 1.00 0.00 H new ATOM 0 HA HIS A 46 7.271 6.047 4.788 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.400 4.127 6.926 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.914 4.977 7.161 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.104 5.675 7.256 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.092 9.321 8.117 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.839 8.139 8.065 1.00 0.00 H new