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= -1.71 K(o=-2.5,f=-3.4!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.822 USER MOD Single : A 19 MET CE :methyl -117:sc= -0.268 (180deg=-2.43!) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.039) USER MOD Single : A 33 THR OG1 : rot -73:sc= 0.167 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.205 USER MOD Single : A 46 HIS : no HD1:sc= -0.282 X(o=-0.28,f=0.065) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.233 2.333 1.636 1.00 0.00 N ATOM 114 CA LEU A 12 -8.838 2.244 2.051 1.00 0.00 C ATOM 115 C LEU A 12 -8.043 3.446 1.550 1.00 0.00 C ATOM 116 O LEU A 12 -7.134 3.928 2.227 1.00 0.00 O ATOM 117 CB LEU A 12 -8.211 0.951 1.528 1.00 0.00 C ATOM 118 CG LEU A 12 -8.916 -0.346 1.927 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.593 -1.456 0.938 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.522 -0.755 3.338 1.00 0.00 C ATOM 0 HA LEU A 12 -8.809 2.240 3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.176 1.002 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.180 0.903 1.878 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.992 -0.172 1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.104 -2.371 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.927 -1.165 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.517 -1.629 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.033 -1.680 3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.444 -0.910 3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.806 0.031 4.037 1.00 0.00 H new ATOM 132 N LEU A 13 -8.394 3.927 0.363 1.00 0.00 N ATOM 133 CA LEU A 13 -7.715 5.076 -0.228 1.00 0.00 C ATOM 134 C LEU A 13 -8.104 6.366 0.486 1.00 0.00 C ATOM 135 O LEU A 13 -7.306 7.297 0.585 1.00 0.00 O ATOM 136 CB LEU A 13 -8.052 5.182 -1.717 1.00 0.00 C ATOM 137 CG LEU A 13 -7.352 4.180 -2.636 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.843 4.351 -2.562 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.748 2.756 -2.273 1.00 0.00 C ATOM 0 H LEU A 13 -9.144 3.540 -0.210 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.641 4.930 -0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.129 5.062 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.805 6.189 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.669 4.374 -3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.362 3.629 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.576 5.361 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.508 4.185 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.240 2.057 -2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.461 2.550 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.827 2.640 -2.380 1.00 0.00 H new ATOM 151 N GLU A 14 -9.336 6.411 0.984 1.00 0.00 N ATOM 152 CA GLU A 14 -9.830 7.587 1.691 1.00 0.00 C ATOM 153 C GLU A 14 -8.770 8.137 2.640 1.00 0.00 C ATOM 154 O GLU A 14 -8.348 9.290 2.539 1.00 0.00 O ATOM 155 CB GLU A 14 -11.101 7.244 2.472 1.00 0.00 C ATOM 156 CG GLU A 14 -12.382 7.528 1.706 1.00 0.00 C ATOM 157 CD GLU A 14 -12.789 8.987 1.772 1.00 0.00 C ATOM 158 OE1 GLU A 14 -11.904 9.842 1.983 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.994 9.274 1.611 1.00 0.00 O ATOM 0 H GLU A 14 -10.009 5.648 0.911 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.062 8.353 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.077 6.189 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.110 7.812 3.402 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.250 7.238 0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.186 6.912 2.108 1.00 0.00 H new ATOM 166 N PRO A 15 -8.328 7.295 3.585 1.00 0.00 N ATOM 167 CA PRO A 15 -7.311 7.674 4.571 1.00 0.00 C ATOM 168 C PRO A 15 -5.932 7.848 3.944 1.00 0.00 C ATOM 169 O PRO A 15 -5.186 8.760 4.304 1.00 0.00 O ATOM 170 CB PRO A 15 -7.309 6.496 5.549 1.00 0.00 C ATOM 171 CG PRO A 15 -7.803 5.339 4.750 1.00 0.00 C ATOM 172 CD PRO A 15 -8.786 5.907 3.764 1.00 0.00 C ATOM 0 HA PRO A 15 -7.534 8.633 5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.309 6.308 5.941 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.955 6.691 6.405 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.981 4.839 4.238 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.278 4.596 5.391 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.775 5.356 2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.806 5.867 4.145 1.00 0.00 H new ATOM 180 N LEU A 16 -5.599 6.970 3.005 1.00 0.00 N ATOM 181 CA LEU A 16 -4.309 7.027 2.326 1.00 0.00 C ATOM 182 C LEU A 16 -4.257 8.201 1.353 1.00 0.00 C ATOM 183 O LEU A 16 -3.186 8.579 0.876 1.00 0.00 O ATOM 184 CB LEU A 16 -4.045 5.719 1.580 1.00 0.00 C ATOM 185 CG LEU A 16 -3.990 4.455 2.439 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.713 3.234 1.575 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.933 4.593 3.524 1.00 0.00 C ATOM 0 H LEU A 16 -6.205 6.210 2.696 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.535 7.170 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.823 5.589 0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.099 5.813 1.047 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.960 4.323 2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.677 2.344 2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.506 3.124 0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.757 3.357 1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.908 3.684 4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.958 4.750 3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.175 5.443 4.162 1.00 0.00 H new ATOM 199 N LEU A 17 -5.420 8.775 1.065 1.00 0.00 N ATOM 200 CA LEU A 17 -5.507 9.909 0.150 1.00 0.00 C ATOM 201 C LEU A 17 -5.519 11.227 0.917 1.00 0.00 C ATOM 202 O LEU A 17 -4.797 12.163 0.573 1.00 0.00 O ATOM 203 CB LEU A 17 -6.765 9.796 -0.713 1.00 0.00 C ATOM 204 CG LEU A 17 -6.729 8.739 -1.817 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.098 8.597 -2.464 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.678 9.091 -2.859 1.00 0.00 C ATOM 0 H LEU A 17 -6.315 8.475 1.451 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.628 9.894 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.611 9.582 -0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.954 10.766 -1.172 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.460 7.782 -1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.053 7.840 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.827 8.297 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.396 9.551 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.667 8.327 -3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.915 10.058 -3.303 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.698 9.140 -2.385 1.00 0.00 H new ATOM 218 N ALA A 18 -6.341 11.293 1.959 1.00 0.00 N ATOM 219 CA ALA A 18 -6.443 12.495 2.777 1.00 0.00 C ATOM 220 C ALA A 18 -5.122 12.797 3.477 1.00 0.00 C ATOM 221 O ALA A 18 -4.886 13.921 3.919 1.00 0.00 O ATOM 222 CB ALA A 18 -7.562 12.346 3.797 1.00 0.00 C ATOM 0 H ALA A 18 -6.946 10.528 2.257 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.675 13.333 2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.627 13.251 4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.508 12.187 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.354 11.493 4.443 1.00 0.00 H new ATOM 228 N MET A 19 -4.266 11.786 3.574 1.00 0.00 N ATOM 229 CA MET A 19 -2.968 11.944 4.221 1.00 0.00 C ATOM 230 C MET A 19 -1.985 12.660 3.300 1.00 0.00 C ATOM 231 O MET A 19 -1.053 13.316 3.761 1.00 0.00 O ATOM 232 CB MET A 19 -2.405 10.579 4.624 1.00 0.00 C ATOM 233 CG MET A 19 -3.143 9.937 5.787 1.00 0.00 C ATOM 234 SD MET A 19 -2.447 10.393 7.387 1.00 0.00 S ATOM 235 CE MET A 19 -1.656 8.857 7.862 1.00 0.00 C ATOM 0 H MET A 19 -4.447 10.849 3.213 1.00 0.00 H new ATOM 0 HA MET A 19 -3.108 12.550 5.116 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.446 9.910 3.764 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.354 10.693 4.890 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.192 10.232 5.754 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.113 8.853 5.678 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.123 8.472 8.769 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.766 8.128 7.059 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.597 9.035 8.047 1.00 0.00 H new ATOM 245 N GLY A 20 -2.202 12.530 1.994 1.00 0.00 N ATOM 246 CA GLY A 20 -1.327 13.170 1.030 1.00 0.00 C ATOM 247 C GLY A 20 -0.853 12.214 -0.047 1.00 0.00 C ATOM 248 O GLY A 20 -0.547 12.629 -1.165 1.00 0.00 O ATOM 0 H GLY A 20 -2.968 11.993 1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.852 14.004 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.463 13.586 1.548 1.00 0.00 H new ATOM 252 N PHE A 21 -0.790 10.930 0.290 1.00 0.00 N ATOM 253 CA PHE A 21 -0.347 9.912 -0.656 1.00 0.00 C ATOM 254 C PHE A 21 -1.336 9.775 -1.810 1.00 0.00 C ATOM 255 O PHE A 21 -2.552 9.832 -1.629 1.00 0.00 O ATOM 256 CB PHE A 21 -0.181 8.566 0.051 1.00 0.00 C ATOM 257 CG PHE A 21 0.462 8.674 1.404 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.842 8.661 1.533 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.312 8.790 2.547 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.436 8.760 2.777 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.276 8.890 3.794 1.00 0.00 C ATOM 262 CZ PHE A 21 1.653 8.876 3.908 1.00 0.00 C ATOM 0 H PHE A 21 -1.040 10.570 1.211 1.00 0.00 H new ATOM 0 HA PHE A 21 0.616 10.223 -1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.160 8.098 0.159 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.420 7.907 -0.576 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.460 8.573 0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.389 8.802 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.512 8.747 2.864 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.339 8.979 4.677 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.116 8.956 4.880 1.00 0.00 H new ATOM 272 N PRO A 22 -0.802 9.590 -3.027 1.00 0.00 N ATOM 273 CA PRO A 22 -1.619 9.441 -4.235 1.00 0.00 C ATOM 274 C PRO A 22 -2.381 8.120 -4.260 1.00 0.00 C ATOM 275 O PRO A 22 -2.520 7.452 -3.235 1.00 0.00 O ATOM 276 CB PRO A 22 -0.590 9.486 -5.367 1.00 0.00 C ATOM 277 CG PRO A 22 0.682 9.030 -4.741 1.00 0.00 C ATOM 278 CD PRO A 22 0.639 9.512 -3.317 1.00 0.00 C ATOM 0 HA PRO A 22 -2.385 10.213 -4.306 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.881 8.836 -6.192 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.493 10.493 -5.774 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.770 7.944 -4.783 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.544 9.441 -5.266 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.148 8.822 -2.644 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.124 10.482 -3.206 1.00 0.00 H new ATOM 286 N VAL A 23 -2.872 7.748 -5.438 1.00 0.00 N ATOM 287 CA VAL A 23 -3.618 6.505 -5.597 1.00 0.00 C ATOM 288 C VAL A 23 -2.687 5.342 -5.918 1.00 0.00 C ATOM 289 O VAL A 23 -2.658 4.340 -5.203 1.00 0.00 O ATOM 290 CB VAL A 23 -4.676 6.625 -6.711 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.136 5.246 -7.159 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.855 7.462 -6.238 1.00 0.00 C ATOM 0 H VAL A 23 -2.767 8.289 -6.296 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.119 6.313 -4.648 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.224 7.127 -7.566 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.883 5.350 -7.946 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.283 4.684 -7.540 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.572 4.715 -6.313 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.592 7.536 -7.037 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.310 6.990 -5.367 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.508 8.460 -5.970 1.00 0.00 H new ATOM 302 N HIS A 24 -1.925 5.482 -6.998 1.00 0.00 N ATOM 303 CA HIS A 24 -0.990 4.442 -7.414 1.00 0.00 C ATOM 304 C HIS A 24 -0.125 3.989 -6.242 1.00 0.00 C ATOM 305 O HIS A 24 0.199 2.808 -6.115 1.00 0.00 O ATOM 306 CB HIS A 24 -0.104 4.949 -8.552 1.00 0.00 C ATOM 307 CG HIS A 24 0.141 6.426 -8.508 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.241 7.283 -9.518 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.732 7.198 -7.566 1.00 0.00 C ATOM 310 CE1 HIS A 24 0.105 8.518 -9.201 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.697 8.494 -8.020 1.00 0.00 N ATOM 0 H HIS A 24 -1.936 6.305 -7.601 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.568 3.588 -7.767 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.853 4.429 -8.515 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.569 4.694 -9.504 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.153 6.858 -6.631 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.067 9.397 -9.804 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.068 9.306 -7.526 1.00 0.00 H new ATOM 320 N THR A 25 0.248 4.936 -5.387 1.00 0.00 N ATOM 321 CA THR A 25 1.078 4.635 -4.227 1.00 0.00 C ATOM 322 C THR A 25 0.268 3.943 -3.137 1.00 0.00 C ATOM 323 O THR A 25 0.602 2.839 -2.709 1.00 0.00 O ATOM 324 CB THR A 25 1.714 5.912 -3.646 1.00 0.00 C ATOM 325 OG1 THR A 25 2.505 6.564 -4.646 1.00 0.00 O ATOM 326 CG2 THR A 25 2.582 5.583 -2.440 1.00 0.00 C ATOM 0 H THR A 25 -0.012 5.918 -5.476 1.00 0.00 H new ATOM 0 HA THR A 25 1.869 3.967 -4.568 1.00 0.00 H new ATOM 0 HB THR A 25 0.913 6.578 -3.326 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.904 7.376 -4.269 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.021 6.500 -2.046 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.971 5.113 -1.669 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.377 4.900 -2.739 1.00 0.00 H new ATOM 334 N ALA A 26 -0.800 4.599 -2.692 1.00 0.00 N ATOM 335 CA ALA A 26 -1.659 4.045 -1.654 1.00 0.00 C ATOM 336 C ALA A 26 -2.084 2.621 -1.995 1.00 0.00 C ATOM 337 O ALA A 26 -2.264 1.786 -1.108 1.00 0.00 O ATOM 338 CB ALA A 26 -2.881 4.929 -1.452 1.00 0.00 C ATOM 0 H ALA A 26 -1.090 5.515 -3.035 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.090 4.013 -0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.514 4.503 -0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.562 5.928 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.444 4.991 -2.384 1.00 0.00 H new ATOM 344 N LEU A 27 -2.245 2.350 -3.286 1.00 0.00 N ATOM 345 CA LEU A 27 -2.650 1.026 -3.745 1.00 0.00 C ATOM 346 C LEU A 27 -1.531 0.010 -3.535 1.00 0.00 C ATOM 347 O LEU A 27 -1.767 -1.100 -3.059 1.00 0.00 O ATOM 348 CB LEU A 27 -3.040 1.074 -5.223 1.00 0.00 C ATOM 349 CG LEU A 27 -4.258 1.931 -5.569 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.172 2.428 -7.003 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.543 1.144 -5.351 1.00 0.00 C ATOM 0 H LEU A 27 -2.101 3.030 -4.033 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.514 0.714 -3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.187 1.445 -5.791 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.230 0.055 -5.561 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.269 2.797 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.048 3.036 -7.231 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.271 3.029 -7.126 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.136 1.576 -7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.400 1.769 -5.602 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.540 0.259 -5.988 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.610 0.839 -4.307 1.00 0.00 H new ATOM 363 N LYS A 28 -0.312 0.399 -3.891 1.00 0.00 N ATOM 364 CA LYS A 28 0.845 -0.474 -3.739 1.00 0.00 C ATOM 365 C LYS A 28 0.984 -0.947 -2.296 1.00 0.00 C ATOM 366 O LYS A 28 1.125 -2.141 -2.035 1.00 0.00 O ATOM 367 CB LYS A 28 2.120 0.253 -4.174 1.00 0.00 C ATOM 368 CG LYS A 28 2.453 0.070 -5.645 1.00 0.00 C ATOM 369 CD LYS A 28 3.664 0.894 -6.049 1.00 0.00 C ATOM 370 CE LYS A 28 3.261 2.280 -6.527 1.00 0.00 C ATOM 371 NZ LYS A 28 2.827 2.271 -7.951 1.00 0.00 N ATOM 0 H LYS A 28 -0.100 1.315 -4.287 1.00 0.00 H new ATOM 0 HA LYS A 28 0.696 -1.346 -4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.011 1.317 -3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.956 -0.106 -3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.645 -0.984 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.595 0.360 -6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.343 0.984 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.208 0.379 -6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.451 2.658 -5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.101 2.964 -6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.642 3.245 -8.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.577 1.855 -8.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.959 1.706 -8.046 1.00 0.00 H new ATOM 385 N ALA A 29 0.943 -0.002 -1.362 1.00 0.00 N ATOM 386 CA ALA A 29 1.061 -0.323 0.055 1.00 0.00 C ATOM 387 C ALA A 29 -0.082 -1.223 0.511 1.00 0.00 C ATOM 388 O ALA A 29 0.126 -2.177 1.261 1.00 0.00 O ATOM 389 CB ALA A 29 1.094 0.952 0.884 1.00 0.00 C ATOM 0 H ALA A 29 0.829 0.992 -1.561 1.00 0.00 H new ATOM 0 HA ALA A 29 1.996 -0.864 0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.182 0.697 1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.949 1.559 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.175 1.515 0.722 1.00 0.00 H new ATOM 395 N LEU A 30 -1.291 -0.914 0.054 1.00 0.00 N ATOM 396 CA LEU A 30 -2.469 -1.695 0.416 1.00 0.00 C ATOM 397 C LEU A 30 -2.314 -3.148 -0.022 1.00 0.00 C ATOM 398 O LEU A 30 -2.442 -4.067 0.786 1.00 0.00 O ATOM 399 CB LEU A 30 -3.721 -1.089 -0.220 1.00 0.00 C ATOM 400 CG LEU A 30 -4.299 0.143 0.478 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.269 0.871 -0.440 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.985 -0.252 1.777 1.00 0.00 C ATOM 0 H LEU A 30 -1.481 -0.128 -0.568 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.572 -1.671 1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.488 -0.822 -1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.494 -1.857 -0.257 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.479 0.820 0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.670 1.745 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.747 1.189 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.086 0.202 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.390 0.637 2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.795 -0.950 1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.262 -0.727 2.440 1.00 0.00 H new ATOM 414 N ALA A 31 -2.036 -3.346 -1.307 1.00 0.00 N ATOM 415 CA ALA A 31 -1.860 -4.687 -1.851 1.00 0.00 C ATOM 416 C ALA A 31 -0.705 -5.410 -1.167 1.00 0.00 C ATOM 417 O ALA A 31 -0.744 -6.627 -0.983 1.00 0.00 O ATOM 418 CB ALA A 31 -1.627 -4.620 -3.353 1.00 0.00 C ATOM 0 H ALA A 31 -1.928 -2.596 -1.990 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.772 -5.252 -1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.497 -5.628 -3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.485 -4.151 -3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.731 -4.033 -3.556 1.00 0.00 H new ATOM 424 N ALA A 32 0.321 -4.654 -0.791 1.00 0.00 N ATOM 425 CA ALA A 32 1.486 -5.224 -0.125 1.00 0.00 C ATOM 426 C ALA A 32 1.131 -5.720 1.272 1.00 0.00 C ATOM 427 O ALA A 32 1.379 -6.877 1.614 1.00 0.00 O ATOM 428 CB ALA A 32 2.607 -4.198 -0.054 1.00 0.00 C ATOM 0 H ALA A 32 0.369 -3.646 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 32 1.827 -6.078 -0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.471 -4.637 0.446 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.887 -3.894 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.268 -3.327 0.506 1.00 0.00 H new ATOM 434 N THR A 33 0.551 -4.837 2.080 1.00 0.00 N ATOM 435 CA THR A 33 0.164 -5.185 3.441 1.00 0.00 C ATOM 436 C THR A 33 -0.872 -6.304 3.449 1.00 0.00 C ATOM 437 O THR A 33 -0.743 -7.276 4.191 1.00 0.00 O ATOM 438 CB THR A 33 -0.406 -3.967 4.192 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.547 -3.453 3.496 1.00 0.00 O ATOM 440 CG2 THR A 33 0.645 -2.876 4.329 1.00 0.00 C ATOM 0 H THR A 33 0.339 -3.875 1.814 1.00 0.00 H new ATOM 0 HA THR A 33 1.066 -5.526 3.949 1.00 0.00 H new ATOM 0 HB THR A 33 -0.704 -4.289 5.190 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.253 -2.986 2.686 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.220 -2.026 4.863 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.500 -3.262 4.884 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.970 -2.557 3.339 1.00 0.00 H new ATOM 448 N GLY A 34 -1.900 -6.158 2.618 1.00 0.00 N ATOM 449 CA GLY A 34 -2.943 -7.164 2.546 1.00 0.00 C ATOM 450 C GLY A 34 -4.328 -6.579 2.738 1.00 0.00 C ATOM 451 O GLY A 34 -5.173 -7.173 3.408 1.00 0.00 O ATOM 0 H GLY A 34 -2.029 -5.361 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.894 -7.665 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.764 -7.923 3.307 1.00 0.00 H new ATOM 455 N ARG A 35 -4.561 -5.409 2.151 1.00 0.00 N ATOM 456 CA ARG A 35 -5.852 -4.742 2.264 1.00 0.00 C ATOM 457 C ARG A 35 -6.416 -4.884 3.675 1.00 0.00 C ATOM 458 O ARG A 35 -7.626 -5.017 3.861 1.00 0.00 O ATOM 459 CB ARG A 35 -6.839 -5.319 1.248 1.00 0.00 C ATOM 460 CG ARG A 35 -6.467 -5.027 -0.196 1.00 0.00 C ATOM 461 CD ARG A 35 -7.126 -6.010 -1.151 1.00 0.00 C ATOM 462 NE ARG A 35 -7.021 -5.576 -2.542 1.00 0.00 N ATOM 463 CZ ARG A 35 -7.694 -4.547 -3.044 1.00 0.00 C ATOM 464 NH1 ARG A 35 -8.516 -3.849 -2.272 1.00 0.00 N ATOM 465 NH2 ARG A 35 -7.545 -4.214 -4.319 1.00 0.00 N ATOM 0 H ARG A 35 -3.873 -4.904 1.593 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.705 -3.682 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.901 -6.398 1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.831 -4.914 1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.769 -4.011 -0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.384 -5.077 -0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.661 -6.990 -1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.177 -6.124 -0.885 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.396 -6.092 -3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.632 -4.102 -1.291 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.032 -3.059 -2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.913 -4.748 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.062 -3.424 -4.703 1.00 0.00 H new ATOM 479 N LYS A 36 -5.532 -4.855 4.666 1.00 0.00 N ATOM 480 CA LYS A 36 -5.940 -4.980 6.060 1.00 0.00 C ATOM 481 C LYS A 36 -6.550 -3.677 6.567 1.00 0.00 C ATOM 482 O LYS A 36 -7.739 -3.617 6.882 1.00 0.00 O ATOM 483 CB LYS A 36 -4.742 -5.367 6.931 1.00 0.00 C ATOM 484 CG LYS A 36 -4.311 -6.814 6.764 1.00 0.00 C ATOM 485 CD LYS A 36 -3.490 -7.291 7.950 1.00 0.00 C ATOM 486 CE LYS A 36 -3.003 -8.719 7.752 1.00 0.00 C ATOM 487 NZ LYS A 36 -1.822 -9.025 8.606 1.00 0.00 N ATOM 0 H LYS A 36 -4.527 -4.746 4.529 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.695 -5.763 6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.902 -4.716 6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.991 -5.189 7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.192 -7.446 6.652 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.726 -6.917 5.850 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.635 -6.630 8.091 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.091 -7.233 8.857 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.810 -9.414 7.985 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.743 -8.872 6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.520 -10.007 8.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.043 -8.379 8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.077 -8.903 9.607 1.00 0.00 H new ATOM 501 N THR A 37 -5.729 -2.634 6.643 1.00 0.00 N ATOM 502 CA THR A 37 -6.188 -1.332 7.111 1.00 0.00 C ATOM 503 C THR A 37 -5.278 -0.216 6.612 1.00 0.00 C ATOM 504 O THR A 37 -4.182 -0.472 6.113 1.00 0.00 O ATOM 505 CB THR A 37 -6.252 -1.279 8.649 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.817 -0.034 9.073 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.866 -1.444 9.253 1.00 0.00 C ATOM 0 H THR A 37 -4.742 -2.666 6.386 1.00 0.00 H new ATOM 0 HA THR A 37 -7.190 -1.186 6.708 1.00 0.00 H new ATOM 0 HB THR A 37 -6.882 -2.099 8.993 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.856 -0.009 10.052 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.936 -1.403 10.340 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.450 -2.405 8.952 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.218 -0.642 8.901 1.00 0.00 H new ATOM 515 N ALA A 38 -5.738 1.023 6.750 1.00 0.00 N ATOM 516 CA ALA A 38 -4.964 2.179 6.315 1.00 0.00 C ATOM 517 C ALA A 38 -3.616 2.235 7.026 1.00 0.00 C ATOM 518 O ALA A 38 -2.567 2.289 6.384 1.00 0.00 O ATOM 519 CB ALA A 38 -5.745 3.461 6.561 1.00 0.00 C ATOM 0 H ALA A 38 -6.643 1.252 7.160 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.779 2.079 5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.154 4.316 6.231 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.681 3.430 6.003 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.960 3.557 7.625 1.00 0.00 H new ATOM 525 N GLU A 39 -3.651 2.222 8.355 1.00 0.00 N ATOM 526 CA GLU A 39 -2.431 2.272 9.152 1.00 0.00 C ATOM 527 C GLU A 39 -1.353 1.372 8.555 1.00 0.00 C ATOM 528 O GLU A 39 -0.220 1.801 8.343 1.00 0.00 O ATOM 529 CB GLU A 39 -2.720 1.853 10.595 1.00 0.00 C ATOM 530 CG GLU A 39 -3.845 2.641 11.244 1.00 0.00 C ATOM 531 CD GLU A 39 -4.109 2.211 12.674 1.00 0.00 C ATOM 532 OE1 GLU A 39 -4.656 1.105 12.869 1.00 0.00 O ATOM 533 OE2 GLU A 39 -3.768 2.978 13.598 1.00 0.00 O ATOM 0 H GLU A 39 -4.511 2.177 8.902 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.066 3.299 9.146 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.973 0.793 10.613 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.814 1.974 11.188 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.597 3.702 11.228 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.755 2.518 10.657 1.00 0.00 H new ATOM 540 N GLU A 40 -1.717 0.122 8.286 1.00 0.00 N ATOM 541 CA GLU A 40 -0.780 -0.839 7.715 1.00 0.00 C ATOM 542 C GLU A 40 -0.087 -0.258 6.486 1.00 0.00 C ATOM 543 O GLU A 40 1.136 -0.323 6.362 1.00 0.00 O ATOM 544 CB GLU A 40 -1.508 -2.132 7.340 1.00 0.00 C ATOM 545 CG GLU A 40 -1.542 -3.157 8.461 1.00 0.00 C ATOM 546 CD GLU A 40 -0.353 -4.097 8.430 1.00 0.00 C ATOM 547 OE1 GLU A 40 0.690 -3.756 9.027 1.00 0.00 O ATOM 548 OE2 GLU A 40 -0.465 -5.174 7.808 1.00 0.00 O ATOM 0 H GLU A 40 -2.652 -0.249 8.454 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.023 -1.061 8.467 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.530 -1.892 7.047 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.022 -2.573 6.470 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.566 -2.640 9.420 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.461 -3.738 8.389 1.00 0.00 H new ATOM 555 N ALA A 41 -0.877 0.308 5.580 1.00 0.00 N ATOM 556 CA ALA A 41 -0.340 0.902 4.362 1.00 0.00 C ATOM 557 C ALA A 41 0.739 1.930 4.682 1.00 0.00 C ATOM 558 O ALA A 41 1.761 2.006 3.998 1.00 0.00 O ATOM 559 CB ALA A 41 -1.457 1.541 3.550 1.00 0.00 C ATOM 0 H ALA A 41 -1.892 0.368 5.666 1.00 0.00 H new ATOM 0 HA ALA A 41 0.116 0.108 3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.042 1.981 2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.192 0.782 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.939 2.319 4.143 1.00 0.00 H new ATOM 565 N LEU A 42 0.507 2.720 5.725 1.00 0.00 N ATOM 566 CA LEU A 42 1.460 3.745 6.135 1.00 0.00 C ATOM 567 C LEU A 42 2.793 3.121 6.534 1.00 0.00 C ATOM 568 O LEU A 42 3.857 3.662 6.233 1.00 0.00 O ATOM 569 CB LEU A 42 0.895 4.557 7.302 1.00 0.00 C ATOM 570 CG LEU A 42 0.034 5.763 6.926 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.896 6.874 6.347 1.00 0.00 C ATOM 572 CD2 LEU A 42 -1.051 5.358 5.938 1.00 0.00 C ATOM 0 H LEU A 42 -0.333 2.670 6.302 1.00 0.00 H new ATOM 0 HA LEU A 42 1.630 4.408 5.287 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.299 3.891 7.927 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.728 4.907 7.912 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.447 6.137 7.830 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.266 7.724 6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.635 7.184 7.086 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.406 6.511 5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.654 6.229 5.682 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.590 4.958 5.035 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.687 4.596 6.388 1.00 0.00 H new ATOM 584 N ALA A 43 2.728 1.979 7.210 1.00 0.00 N ATOM 585 CA ALA A 43 3.929 1.279 7.646 1.00 0.00 C ATOM 586 C ALA A 43 4.735 0.776 6.453 1.00 0.00 C ATOM 587 O ALA A 43 5.943 0.560 6.554 1.00 0.00 O ATOM 588 CB ALA A 43 3.563 0.121 8.563 1.00 0.00 C ATOM 0 H ALA A 43 1.855 1.519 7.468 1.00 0.00 H new ATOM 0 HA ALA A 43 4.549 1.984 8.200 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.471 -0.392 8.881 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.037 0.502 9.438 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.919 -0.577 8.028 1.00 0.00 H new ATOM 594 N TRP A 44 4.060 0.592 5.324 1.00 0.00 N ATOM 595 CA TRP A 44 4.714 0.114 4.112 1.00 0.00 C ATOM 596 C TRP A 44 5.195 1.281 3.256 1.00 0.00 C ATOM 597 O TRP A 44 6.181 1.164 2.528 1.00 0.00 O ATOM 598 CB TRP A 44 3.757 -0.766 3.305 1.00 0.00 C ATOM 599 CG TRP A 44 4.361 -1.294 2.039 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.878 -2.541 1.835 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.511 -0.588 0.802 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.341 -2.654 0.546 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.127 -1.470 -0.108 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.184 0.701 0.374 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.421 -1.100 -1.418 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.477 1.066 -0.926 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.090 0.168 -1.810 1.00 0.00 C ATOM 0 H TRP A 44 3.060 0.767 5.223 1.00 0.00 H new ATOM 0 HA TRP A 44 5.581 -0.478 4.406 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.437 -1.604 3.924 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.864 -0.191 3.061 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.917 -3.324 2.578 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.774 -3.485 0.142 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.710 1.400 1.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.894 -1.790 -2.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.229 2.060 -1.267 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.305 0.483 -2.820 1.00 0.00 H new ATOM 618 N LEU A 45 4.493 2.405 3.349 1.00 0.00 N ATOM 619 CA LEU A 45 4.850 3.594 2.583 1.00 0.00 C ATOM 620 C LEU A 45 6.060 4.293 3.195 1.00 0.00 C ATOM 621 O LEU A 45 6.918 4.812 2.479 1.00 0.00 O ATOM 622 CB LEU A 45 3.665 4.560 2.522 1.00 0.00 C ATOM 623 CG LEU A 45 2.449 4.081 1.730 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.192 4.803 2.191 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.668 4.289 0.238 1.00 0.00 C ATOM 0 H LEU A 45 3.674 2.518 3.947 1.00 0.00 H new ATOM 0 HA LEU A 45 5.108 3.281 1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.347 4.778 3.541 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.009 5.499 2.088 1.00 0.00 H new ATOM 0 HG LEU A 45 2.318 3.014 1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.337 4.448 1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.025 4.603 3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.312 5.876 2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.792 3.942 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.825 5.349 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.544 3.725 -0.083 1.00 0.00 H new ATOM 637 N HIS A 46 6.123 4.302 4.522 1.00 0.00 N ATOM 638 CA HIS A 46 7.230 4.935 5.231 1.00 0.00 C ATOM 639 C HIS A 46 8.550 4.239 4.909 1.00 0.00 C ATOM 640 O HIS A 46 9.626 4.786 5.150 1.00 0.00 O ATOM 641 CB HIS A 46 6.980 4.908 6.739 1.00 0.00 C ATOM 642 CG HIS A 46 6.233 6.104 7.243 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.848 7.165 7.873 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.913 6.404 7.206 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.939 8.065 8.203 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.757 7.627 7.809 1.00 0.00 N ATOM 0 H HIS A 46 5.421 3.878 5.129 1.00 0.00 H new ATOM 0 HA HIS A 46 7.296 5.972 4.900 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.420 4.007 6.990 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.937 4.843 7.257 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.129 5.795 6.781 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.130 9.000 8.709 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.872 8.118 7.933 1.00 0.00 H new