USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 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 Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 0.578 (180deg=0.512) USER MOD Single : A 12 HIS : no HD1:sc= -0.0648 X(o=-0.065,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -1.47! USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0.513 (180deg=0.505) USER MOD Single : A 19 SER OG : rot -62:sc= 0.458 USER MOD Single : B 9 LYS NZ :NH3+ 130:sc= 0.0125 (180deg=-0.00453) USER MOD Single : B 19 GLN : amide:sc= -0.0727 K(o=-0.073,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.565 -5.002 -3.557 1.00 0.00 N ATOM 83 CA GLU B 6 6.699 -5.198 -2.398 1.00 0.00 C ATOM 84 C GLU B 6 5.245 -5.507 -2.715 1.00 0.00 C ATOM 85 O GLU B 6 4.539 -4.757 -3.376 1.00 0.00 O ATOM 86 CB GLU B 6 6.790 -4.124 -1.323 1.00 0.00 C ATOM 87 CG GLU B 6 7.959 -4.245 -0.386 1.00 0.00 C ATOM 88 CD GLU B 6 7.790 -3.407 0.857 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.016 -2.183 0.819 1.00 0.00 O ATOM 90 OE2 GLU B 6 7.453 -3.972 1.925 1.00 0.00 O ATOM 0 HA GLU B 6 7.132 -6.105 -1.976 1.00 0.00 H new ATOM 0 HB2 GLU B 6 6.836 -3.150 -1.810 1.00 0.00 H new ATOM 0 HB3 GLU B 6 5.872 -4.144 -0.736 1.00 0.00 H new ATOM 0 HG2 GLU B 6 8.087 -5.290 -0.102 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.869 -3.942 -0.904 1.00 0.00 H new ATOM 97 N VAL B 7 4.814 -6.605 -2.227 1.00 0.00 N ATOM 98 CA VAL B 7 3.440 -6.989 -2.285 1.00 0.00 C ATOM 99 C VAL B 7 3.017 -7.312 -0.877 1.00 0.00 C ATOM 100 O VAL B 7 3.592 -8.181 -0.228 1.00 0.00 O ATOM 101 CB VAL B 7 3.153 -8.166 -3.285 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.043 -9.371 -3.028 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.676 -8.570 -3.238 1.00 0.00 C ATOM 0 H VAL B 7 5.414 -7.286 -1.762 1.00 0.00 H new ATOM 0 HA VAL B 7 2.849 -6.166 -2.687 1.00 0.00 H new ATOM 0 HB VAL B 7 3.387 -7.799 -4.284 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.806 -10.157 -3.745 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.088 -9.082 -3.139 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.874 -9.739 -2.016 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.500 -9.387 -3.938 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.420 -8.895 -2.230 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.056 -7.716 -3.513 1.00 0.00 H new ATOM 113 N ILE B 8 2.085 -6.575 -0.376 1.00 0.00 N ATOM 114 CA ILE B 8 1.696 -6.728 0.990 1.00 0.00 C ATOM 115 C ILE B 8 0.264 -7.183 1.086 1.00 0.00 C ATOM 116 O ILE B 8 -0.501 -7.094 0.121 1.00 0.00 O ATOM 117 CB ILE B 8 1.871 -5.414 1.799 1.00 0.00 C ATOM 118 CG1 ILE B 8 0.913 -4.331 1.283 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.326 -4.938 1.749 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.026 -2.993 1.989 1.00 0.00 C ATOM 0 H ILE B 8 1.575 -5.857 -0.891 1.00 0.00 H new ATOM 0 HA ILE B 8 2.353 -7.483 1.421 1.00 0.00 H new ATOM 0 HB ILE B 8 1.621 -5.613 2.841 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.096 -4.181 0.219 1.00 0.00 H new ATOM 0 HG13 ILE B 8 -0.110 -4.693 1.383 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.427 -4.016 2.322 1.00 0.00 H new ATOM 0 HG22 ILE B 8 3.974 -5.703 2.176 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.614 -4.755 0.714 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.312 -2.292 1.557 1.00 0.00 H new ATOM 0 HD12 ILE B 8 0.812 -3.122 3.050 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.036 -2.602 1.868 1.00 0.00 H new ATOM 132 N LYS B 9 -0.079 -7.650 2.238 1.00 0.00 N ATOM 133 CA LYS B 9 -1.412 -8.110 2.549 1.00 0.00 C ATOM 134 C LYS B 9 -1.867 -7.447 3.837 1.00 0.00 C ATOM 135 O LYS B 9 -1.781 -8.029 4.931 1.00 0.00 O ATOM 136 CB LYS B 9 -1.465 -9.642 2.684 1.00 0.00 C ATOM 137 CG LYS B 9 -1.277 -10.398 1.375 1.00 0.00 C ATOM 138 CD LYS B 9 -1.223 -11.918 1.577 1.00 0.00 C ATOM 139 CE LYS B 9 -2.476 -12.489 2.254 1.00 0.00 C ATOM 140 NZ LYS B 9 -3.715 -12.207 1.496 1.00 0.00 N ATOM 0 H LYS B 9 0.571 -7.729 3.020 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.080 -7.837 1.732 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -0.694 -9.959 3.386 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -2.425 -9.923 3.117 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -2.095 -10.154 0.697 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -0.356 -10.065 0.896 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -1.090 -12.401 0.609 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -0.349 -12.166 2.179 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -2.363 -13.567 2.368 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -2.565 -12.070 3.256 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -4.256 -13.087 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.291 -11.516 2.017 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -3.470 -11.820 0.562 1.00 0.00 H new ATOM 154 N LEU B 10 -2.231 -6.203 3.724 1.00 0.00 N ATOM 155 CA LEU B 10 -2.663 -5.410 4.858 1.00 0.00 C ATOM 156 C LEU B 10 -4.061 -4.958 4.662 1.00 0.00 C ATOM 157 O LEU B 10 -4.645 -5.165 3.595 1.00 0.00 O ATOM 158 CB LEU B 10 -1.752 -4.192 5.109 1.00 0.00 C ATOM 159 CG LEU B 10 -0.486 -4.409 5.962 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.409 -5.493 5.404 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.298 -3.121 6.080 1.00 0.00 C ATOM 0 H LEU B 10 -2.240 -5.698 2.838 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.600 -6.051 5.737 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.441 -3.800 4.141 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.351 -3.418 5.588 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.823 -4.731 6.947 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.286 -5.605 6.042 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.138 -6.435 5.370 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.726 -5.221 4.397 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.188 -3.291 6.685 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.593 -2.783 5.087 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.322 -2.360 6.553 1.00 0.00 H new ATOM 173 N CYS B 11 -4.585 -4.331 5.656 1.00 0.00 N ATOM 174 CA CYS B 11 -5.947 -3.880 5.636 1.00 0.00 C ATOM 175 C CYS B 11 -6.066 -2.657 6.525 1.00 0.00 C ATOM 176 O CYS B 11 -5.126 -2.351 7.287 1.00 0.00 O ATOM 177 CB CYS B 11 -6.852 -4.951 6.237 1.00 0.00 C ATOM 178 SG CYS B 11 -6.774 -6.643 5.515 1.00 0.00 S ATOM 0 H CYS B 11 -4.083 -4.111 6.516 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.234 -3.663 4.607 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.620 -5.029 7.299 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.882 -4.601 6.161 1.00 0.00 H new ATOM 183 N GLY B 12 -7.183 -1.959 6.389 1.00 0.00 N ATOM 184 CA GLY B 12 -7.579 -0.867 7.266 1.00 0.00 C ATOM 185 C GLY B 12 -6.517 0.136 7.609 1.00 0.00 C ATOM 186 O GLY B 12 -5.935 0.788 6.749 1.00 0.00 O ATOM 0 H GLY B 12 -7.857 -2.141 5.646 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.409 -0.338 6.798 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.956 -1.295 8.195 1.00 0.00 H new ATOM 190 N ARG B 13 -6.257 0.231 8.873 1.00 0.00 N ATOM 191 CA ARG B 13 -5.337 1.207 9.415 1.00 0.00 C ATOM 192 C ARG B 13 -3.891 0.843 9.107 1.00 0.00 C ATOM 193 O ARG B 13 -3.059 1.720 8.948 1.00 0.00 O ATOM 194 CB ARG B 13 -5.556 1.373 10.919 1.00 0.00 C ATOM 195 CG ARG B 13 -5.119 0.189 11.757 1.00 0.00 C ATOM 196 CD ARG B 13 -5.588 0.318 13.183 1.00 0.00 C ATOM 197 NE ARG B 13 -7.043 0.231 13.278 1.00 0.00 N ATOM 198 CZ ARG B 13 -7.710 -0.814 13.799 1.00 0.00 C ATOM 199 NH1 ARG B 13 -7.049 -1.906 14.191 1.00 0.00 N ATOM 200 NH2 ARG B 13 -9.038 -0.779 13.900 1.00 0.00 N ATOM 0 H ARG B 13 -6.680 -0.373 9.578 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.539 2.163 8.932 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.016 2.258 11.255 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -6.615 1.558 11.100 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -5.515 -0.730 11.325 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -4.032 0.109 11.736 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -5.135 -0.467 13.788 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -5.252 1.270 13.593 1.00 0.00 H new ATOM 0 HE ARG B 13 -7.590 1.016 12.925 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -6.034 -1.950 14.096 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -7.559 -2.696 14.586 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -9.552 0.042 13.582 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -9.540 -1.574 14.296 1.00 0.00 H new ATOM 214 N GLU B 14 -3.604 -0.452 8.954 1.00 0.00 N ATOM 215 CA GLU B 14 -2.250 -0.876 8.652 1.00 0.00 C ATOM 216 C GLU B 14 -1.954 -0.527 7.228 1.00 0.00 C ATOM 217 O GLU B 14 -0.828 -0.184 6.871 1.00 0.00 O ATOM 218 CB GLU B 14 -2.085 -2.372 8.860 1.00 0.00 C ATOM 219 CG GLU B 14 -2.182 -2.823 10.299 1.00 0.00 C ATOM 220 CD GLU B 14 -1.957 -4.308 10.451 1.00 0.00 C ATOM 221 OE1 GLU B 14 -0.787 -4.746 10.472 1.00 0.00 O ATOM 222 OE2 GLU B 14 -2.945 -5.074 10.572 1.00 0.00 O ATOM 0 H GLU B 14 -4.284 -1.208 9.034 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.557 -0.369 9.323 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.846 -2.892 8.278 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.117 -2.676 8.463 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.447 -2.284 10.897 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -3.165 -2.565 10.693 1.00 0.00 H new ATOM 229 N LEU B 15 -2.995 -0.576 6.430 1.00 0.00 N ATOM 230 CA LEU B 15 -2.912 -0.264 5.033 1.00 0.00 C ATOM 231 C LEU B 15 -2.588 1.215 4.882 1.00 0.00 C ATOM 232 O LEU B 15 -1.715 1.586 4.116 1.00 0.00 O ATOM 233 CB LEU B 15 -4.258 -0.543 4.385 1.00 0.00 C ATOM 234 CG LEU B 15 -4.237 -0.871 2.917 1.00 0.00 C ATOM 235 CD1 LEU B 15 -3.576 -2.207 2.732 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.637 -0.899 2.360 1.00 0.00 C ATOM 0 H LEU B 15 -3.931 -0.837 6.741 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.139 -0.868 4.558 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.727 -1.373 4.914 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.895 0.329 4.531 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.678 -0.104 2.380 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.554 -2.458 1.672 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.557 -2.165 3.117 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.137 -2.969 3.273 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.601 -1.138 1.297 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.221 -1.656 2.883 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.103 0.077 2.497 1.00 0.00 H new ATOM 248 N VAL B 16 -3.232 2.033 5.705 1.00 0.00 N ATOM 249 CA VAL B 16 -3.006 3.477 5.710 1.00 0.00 C ATOM 250 C VAL B 16 -1.619 3.769 6.257 1.00 0.00 C ATOM 251 O VAL B 16 -0.926 4.636 5.749 1.00 0.00 O ATOM 252 CB VAL B 16 -4.086 4.228 6.545 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.852 5.734 6.537 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.472 3.919 6.017 1.00 0.00 C ATOM 0 H VAL B 16 -3.923 1.718 6.386 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.081 3.838 4.684 1.00 0.00 H new ATOM 0 HB VAL B 16 -4.007 3.878 7.574 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.624 6.225 7.129 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.873 5.952 6.964 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.891 6.103 5.512 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.215 4.451 6.611 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.544 4.236 4.977 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.656 2.847 6.083 1.00 0.00 H new ATOM 264 N ARG B 17 -1.209 3.017 7.276 1.00 0.00 N ATOM 265 CA ARG B 17 0.141 3.132 7.828 1.00 0.00 C ATOM 266 C ARG B 17 1.189 2.889 6.758 1.00 0.00 C ATOM 267 O ARG B 17 2.145 3.652 6.626 1.00 0.00 O ATOM 268 CB ARG B 17 0.366 2.185 9.010 1.00 0.00 C ATOM 269 CG ARG B 17 -0.334 2.579 10.293 1.00 0.00 C ATOM 270 CD ARG B 17 0.153 1.735 11.456 1.00 0.00 C ATOM 271 NE ARG B 17 1.598 1.918 11.695 1.00 0.00 N ATOM 272 CZ ARG B 17 2.269 1.512 12.789 1.00 0.00 C ATOM 273 NH1 ARG B 17 1.654 0.816 13.745 1.00 0.00 N ATOM 274 NH2 ARG B 17 3.563 1.774 12.902 1.00 0.00 N ATOM 0 H ARG B 17 -1.793 2.320 7.738 1.00 0.00 H new ATOM 0 HA ARG B 17 0.242 4.152 8.198 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.032 1.187 8.724 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.437 2.120 9.204 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.152 3.633 10.502 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.411 2.458 10.176 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -0.401 2.001 12.356 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.052 0.684 11.254 1.00 0.00 H new ATOM 0 HE ARG B 17 2.134 2.393 10.969 1.00 0.00 H new ATOM 0 HH11 ARG B 17 0.665 0.586 13.652 1.00 0.00 H new ATOM 0 HH12 ARG B 17 2.173 0.514 14.570 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.047 2.282 12.162 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.075 1.468 13.729 1.00 0.00 H new ATOM 288 N ALA B 18 0.973 1.853 5.975 1.00 0.00 N ATOM 289 CA ALA B 18 1.861 1.501 4.880 1.00 0.00 C ATOM 290 C ALA B 18 1.847 2.593 3.818 1.00 0.00 C ATOM 291 O ALA B 18 2.875 2.911 3.233 1.00 0.00 O ATOM 292 CB ALA B 18 1.461 0.163 4.278 1.00 0.00 C ATOM 0 H ALA B 18 0.174 1.227 6.078 1.00 0.00 H new ATOM 0 HA ALA B 18 2.875 1.410 5.270 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.137 -0.084 3.459 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.518 -0.612 5.043 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.441 0.225 3.900 1.00 0.00 H new ATOM 298 N GLN B 19 0.675 3.159 3.588 1.00 0.00 N ATOM 299 CA GLN B 19 0.492 4.263 2.649 1.00 0.00 C ATOM 300 C GLN B 19 1.282 5.491 3.097 1.00 0.00 C ATOM 301 O GLN B 19 2.080 6.045 2.340 1.00 0.00 O ATOM 302 CB GLN B 19 -0.979 4.654 2.576 1.00 0.00 C ATOM 303 CG GLN B 19 -1.873 3.648 1.920 1.00 0.00 C ATOM 304 CD GLN B 19 -3.239 4.186 1.625 1.00 0.00 C ATOM 305 OE1 GLN B 19 -4.140 4.132 2.457 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.418 4.664 0.422 1.00 0.00 N ATOM 0 H GLN B 19 -0.186 2.866 4.049 1.00 0.00 H new ATOM 0 HA GLN B 19 0.846 3.928 1.674 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.342 4.834 3.588 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.062 5.597 2.036 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.412 3.311 0.991 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.964 2.775 2.566 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -2.640 4.690 -0.238 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.335 5.011 0.143 1.00 0.00 H new ATOM 315 N ILE B 20 1.014 5.920 4.318 1.00 0.00 N ATOM 316 CA ILE B 20 1.694 7.060 4.950 1.00 0.00 C ATOM 317 C ILE B 20 3.211 6.861 4.904 1.00 0.00 C ATOM 318 O ILE B 20 3.969 7.781 4.556 1.00 0.00 O ATOM 319 CB ILE B 20 1.235 7.252 6.441 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.276 7.559 6.538 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.046 8.334 7.152 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.719 8.831 5.839 1.00 0.00 C ATOM 0 H ILE B 20 0.309 5.487 4.915 1.00 0.00 H new ATOM 0 HA ILE B 20 1.423 7.956 4.391 1.00 0.00 H new ATOM 0 HB ILE B 20 1.422 6.305 6.948 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.830 6.720 6.117 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.551 7.626 7.591 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.697 8.434 8.180 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.100 8.057 7.153 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.921 9.284 6.632 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.794 8.959 5.964 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.199 9.685 6.273 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.482 8.764 4.777 1.00 0.00 H new ATOM 334 N ALA B 21 3.641 5.661 5.221 1.00 0.00 N ATOM 335 CA ALA B 21 5.041 5.331 5.202 1.00 0.00 C ATOM 336 C ALA B 21 5.599 5.379 3.783 1.00 0.00 C ATOM 337 O ALA B 21 6.593 6.043 3.536 1.00 0.00 O ATOM 338 CB ALA B 21 5.283 3.970 5.831 1.00 0.00 C ATOM 0 H ALA B 21 3.031 4.892 5.498 1.00 0.00 H new ATOM 0 HA ALA B 21 5.569 6.079 5.794 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.349 3.742 5.805 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.939 3.981 6.865 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.736 3.209 5.274 1.00 0.00 H new ATOM 344 N ILE B 22 4.921 4.727 2.847 1.00 0.00 N ATOM 345 CA ILE B 22 5.397 4.630 1.469 1.00 0.00 C ATOM 346 C ILE B 22 5.460 6.030 0.804 1.00 0.00 C ATOM 347 O ILE B 22 6.466 6.395 0.175 1.00 0.00 O ATOM 348 CB ILE B 22 4.507 3.604 0.606 1.00 0.00 C ATOM 349 CG1 ILE B 22 5.321 2.897 -0.500 1.00 0.00 C ATOM 350 CG2 ILE B 22 3.245 4.230 0.009 1.00 0.00 C ATOM 351 CD1 ILE B 22 6.014 3.792 -1.513 1.00 0.00 C ATOM 0 H ILE B 22 4.034 4.254 3.017 1.00 0.00 H new ATOM 0 HA ILE B 22 6.410 4.229 1.495 1.00 0.00 H new ATOM 0 HB ILE B 22 4.183 2.856 1.330 1.00 0.00 H new ATOM 0 HG12 ILE B 22 6.077 2.275 -0.021 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.652 2.227 -1.039 1.00 0.00 H new ATOM 0 HG21 ILE B 22 2.698 3.477 -0.558 1.00 0.00 H new ATOM 0 HG22 ILE B 22 2.613 4.610 0.812 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.524 5.050 -0.652 1.00 0.00 H new ATOM 0 HD11 ILE B 22 6.551 3.177 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.271 4.397 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.718 4.446 -0.999 1.00 0.00 H new ATOM 525 N ALA A 5 -11.411 -0.134 -3.420 1.00 0.00 N ATOM 526 CA ALA A 5 -10.935 -1.188 -4.307 1.00 0.00 C ATOM 527 C ALA A 5 -9.582 -1.687 -3.832 1.00 0.00 C ATOM 528 O ALA A 5 -9.371 -2.891 -3.694 1.00 0.00 O ATOM 529 CB ALA A 5 -10.849 -0.690 -5.743 1.00 0.00 C ATOM 0 HA ALA A 5 -11.646 -2.014 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.491 -1.494 -6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.836 -0.370 -6.077 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.158 0.151 -5.796 1.00 0.00 H new ATOM 535 N LEU A 6 -8.688 -0.748 -3.538 1.00 0.00 N ATOM 536 CA LEU A 6 -7.365 -1.075 -3.033 1.00 0.00 C ATOM 537 C LEU A 6 -7.495 -1.780 -1.677 1.00 0.00 C ATOM 538 O LEU A 6 -6.921 -2.844 -1.471 1.00 0.00 O ATOM 539 CB LEU A 6 -6.514 0.204 -2.893 1.00 0.00 C ATOM 540 CG LEU A 6 -5.044 0.011 -2.490 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.276 -0.711 -3.586 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.390 1.348 -2.162 1.00 0.00 C ATOM 0 H LEU A 6 -8.861 0.252 -3.643 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.867 -1.742 -3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.540 0.736 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.988 0.850 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.018 -0.606 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.237 -0.837 -3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.724 -1.689 -3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.315 -0.125 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.350 1.185 -1.880 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.431 1.997 -3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.921 1.819 -1.335 1.00 0.00 H new ATOM 554 N ALA A 7 -8.310 -1.197 -0.793 1.00 0.00 N ATOM 555 CA ALA A 7 -8.560 -1.723 0.547 1.00 0.00 C ATOM 556 C ALA A 7 -8.998 -3.177 0.507 1.00 0.00 C ATOM 557 O ALA A 7 -8.435 -4.017 1.217 1.00 0.00 O ATOM 558 CB ALA A 7 -9.593 -0.872 1.275 1.00 0.00 C ATOM 0 H ALA A 7 -8.820 -0.336 -0.993 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.620 -1.677 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.765 -1.281 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.226 0.151 1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.528 -0.876 0.715 1.00 0.00 H new ATOM 564 N ASN A 8 -9.977 -3.477 -0.338 1.00 0.00 N ATOM 565 CA ASN A 8 -10.455 -4.849 -0.500 1.00 0.00 C ATOM 566 C ASN A 8 -9.383 -5.721 -1.098 1.00 0.00 C ATOM 567 O ASN A 8 -9.115 -6.801 -0.600 1.00 0.00 O ATOM 568 CB ASN A 8 -11.724 -4.932 -1.370 1.00 0.00 C ATOM 569 CG ASN A 8 -13.001 -4.520 -0.658 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.686 -5.348 -0.055 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.338 -3.260 -0.713 1.00 0.00 N ATOM 0 H ASN A 8 -10.456 -2.791 -0.922 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.708 -5.207 0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.591 -4.298 -2.247 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.837 -5.955 -1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.188 -2.939 -0.249 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.751 -2.597 -1.220 1.00 0.00 H new ATOM 578 N LYS A 9 -8.728 -5.218 -2.128 1.00 0.00 N ATOM 579 CA LYS A 9 -7.723 -5.975 -2.858 1.00 0.00 C ATOM 580 C LYS A 9 -6.581 -6.406 -1.958 1.00 0.00 C ATOM 581 O LYS A 9 -6.230 -7.583 -1.930 1.00 0.00 O ATOM 582 CB LYS A 9 -7.183 -5.174 -4.049 1.00 0.00 C ATOM 583 CG LYS A 9 -6.251 -5.962 -4.953 1.00 0.00 C ATOM 584 CD LYS A 9 -5.739 -5.114 -6.103 1.00 0.00 C ATOM 585 CE LYS A 9 -4.856 -5.928 -7.036 1.00 0.00 C ATOM 586 NZ LYS A 9 -3.622 -6.419 -6.375 1.00 0.00 N ATOM 0 H LYS A 9 -8.876 -4.274 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.213 -6.873 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.024 -4.810 -4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.654 -4.298 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.408 -6.334 -4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.775 -6.832 -5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.582 -4.705 -6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.175 -4.267 -5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.423 -6.778 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.584 -5.317 -7.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.135 -7.089 -7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.994 -5.616 -6.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.871 -6.897 -5.486 1.00 0.00 H new ATOM 600 N CYS A 10 -6.028 -5.478 -1.217 1.00 0.00 N ATOM 601 CA CYS A 10 -4.900 -5.771 -0.341 1.00 0.00 C ATOM 602 C CYS A 10 -5.329 -6.677 0.796 1.00 0.00 C ATOM 603 O CYS A 10 -4.551 -7.510 1.269 1.00 0.00 O ATOM 604 CB CYS A 10 -4.336 -4.491 0.254 1.00 0.00 C ATOM 605 SG CYS A 10 -3.970 -3.171 -0.935 1.00 0.00 S ATOM 0 H CYS A 10 -6.336 -4.506 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.138 -6.266 -0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.046 -4.109 0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.420 -4.734 0.793 1.00 0.00 H new ATOM 610 N CYS A 11 -6.569 -6.534 1.207 1.00 0.00 N ATOM 611 CA CYS A 11 -7.070 -7.271 2.324 1.00 0.00 C ATOM 612 C CYS A 11 -7.422 -8.694 1.901 1.00 0.00 C ATOM 613 O CYS A 11 -7.423 -9.621 2.721 1.00 0.00 O ATOM 614 CB CYS A 11 -8.287 -6.561 2.914 1.00 0.00 C ATOM 615 SG CYS A 11 -8.595 -6.936 4.661 1.00 0.00 S ATOM 0 H CYS A 11 -7.247 -5.906 0.774 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.298 -7.326 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.154 -5.485 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.169 -6.835 2.335 1.00 0.00 H new ATOM 620 N HIS A 12 -7.711 -8.880 0.624 1.00 0.00 N ATOM 621 CA HIS A 12 -8.039 -10.194 0.117 1.00 0.00 C ATOM 622 C HIS A 12 -6.808 -10.901 -0.400 1.00 0.00 C ATOM 623 O HIS A 12 -6.361 -11.898 0.166 1.00 0.00 O ATOM 624 CB HIS A 12 -9.126 -10.129 -0.978 1.00 0.00 C ATOM 625 CG HIS A 12 -10.482 -9.707 -0.475 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.635 -9.748 -1.227 1.00 0.00 N ATOM 627 CD2 HIS A 12 -10.845 -9.219 0.732 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.637 -9.292 -0.469 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.209 -8.957 0.737 1.00 0.00 N ATOM 0 H HIS A 12 -7.724 -8.138 -0.076 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.441 -10.769 0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.805 -9.433 -1.753 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.213 -11.109 -1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.177 -9.058 1.565 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.662 -9.208 -0.798 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.764 -8.585 1.508 1.00 0.00 H new ATOM 637 N VAL A 13 -6.220 -10.347 -1.420 1.00 0.00 N ATOM 638 CA VAL A 13 -5.114 -10.991 -2.083 1.00 0.00 C ATOM 639 C VAL A 13 -3.813 -10.286 -1.793 1.00 0.00 C ATOM 640 O VAL A 13 -2.795 -10.911 -1.488 1.00 0.00 O ATOM 641 CB VAL A 13 -5.351 -11.125 -3.612 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.460 -12.122 -3.875 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.717 -9.790 -4.264 1.00 0.00 C ATOM 0 H VAL A 13 -6.487 -9.446 -1.816 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.044 -12.001 -1.678 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.415 -11.468 -4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.622 -12.212 -4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.180 -13.094 -3.468 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.378 -11.779 -3.397 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.872 -9.938 -5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.632 -9.404 -3.814 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.908 -9.076 -4.110 1.00 0.00 H new ATOM 653 N GLY A 14 -3.862 -9.013 -1.881 1.00 0.00 N ATOM 654 CA GLY A 14 -2.743 -8.193 -1.617 1.00 0.00 C ATOM 655 C GLY A 14 -2.573 -7.181 -2.701 1.00 0.00 C ATOM 656 O GLY A 14 -3.329 -7.183 -3.698 1.00 0.00 O ATOM 0 H GLY A 14 -4.702 -8.498 -2.145 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.870 -7.690 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.845 -8.806 -1.539 1.00 0.00 H new ATOM 660 N CYS A 15 -1.634 -6.326 -2.534 1.00 0.00 N ATOM 661 CA CYS A 15 -1.366 -5.292 -3.485 1.00 0.00 C ATOM 662 C CYS A 15 0.076 -4.929 -3.425 1.00 0.00 C ATOM 663 O CYS A 15 0.772 -5.268 -2.454 1.00 0.00 O ATOM 664 CB CYS A 15 -2.214 -4.073 -3.182 1.00 0.00 C ATOM 665 SG CYS A 15 -2.060 -3.494 -1.468 1.00 0.00 S ATOM 0 H CYS A 15 -1.015 -6.317 -1.723 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.611 -5.651 -4.485 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.930 -3.266 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.259 -4.307 -3.386 1.00 0.00 H new ATOM 670 N THR A 16 0.539 -4.263 -4.430 1.00 0.00 N ATOM 671 CA THR A 16 1.869 -3.856 -4.469 1.00 0.00 C ATOM 672 C THR A 16 2.046 -2.591 -3.675 1.00 0.00 C ATOM 673 O THR A 16 1.177 -1.755 -3.632 1.00 0.00 O ATOM 674 CB THR A 16 2.364 -3.696 -5.908 1.00 0.00 C ATOM 675 OG1 THR A 16 1.411 -2.940 -6.650 1.00 0.00 O ATOM 676 CG2 THR A 16 2.563 -5.057 -6.559 1.00 0.00 C ATOM 0 H THR A 16 -0.014 -3.993 -5.244 1.00 0.00 H new ATOM 0 HA THR A 16 2.481 -4.633 -4.012 1.00 0.00 H new ATOM 0 HB THR A 16 3.322 -3.175 -5.899 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.725 -2.833 -7.572 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.915 -4.923 -7.582 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.300 -5.627 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.616 -5.597 -6.569 1.00 0.00 H new ATOM 684 N LYS A 17 3.150 -2.460 -3.054 1.00 0.00 N ATOM 685 CA LYS A 17 3.483 -1.282 -2.256 1.00 0.00 C ATOM 686 C LYS A 17 3.570 -0.086 -3.200 1.00 0.00 C ATOM 687 O LYS A 17 3.286 1.045 -2.826 1.00 0.00 O ATOM 688 CB LYS A 17 4.802 -1.579 -1.572 1.00 0.00 C ATOM 689 CG LYS A 17 5.238 -0.692 -0.443 1.00 0.00 C ATOM 690 CD LYS A 17 4.283 -0.745 0.732 1.00 0.00 C ATOM 691 CE LYS A 17 4.947 -0.196 1.982 1.00 0.00 C ATOM 692 NZ LYS A 17 6.055 -1.081 2.445 1.00 0.00 N ATOM 0 H LYS A 17 3.885 -3.167 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 17 2.737 -1.049 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.757 -2.600 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.583 -1.556 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.233 -0.990 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.315 0.335 -0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.387 -0.168 0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.965 -1.773 0.904 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.337 0.802 1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.206 -0.094 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.409 -0.743 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.703 -2.054 2.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.827 -1.064 1.749 1.00 0.00 H new ATOM 706 N ARG A 18 3.884 -0.395 -4.447 1.00 0.00 N ATOM 707 CA ARG A 18 3.900 0.566 -5.535 1.00 0.00 C ATOM 708 C ARG A 18 2.472 1.038 -5.844 1.00 0.00 C ATOM 709 O ARG A 18 2.263 2.162 -6.310 1.00 0.00 O ATOM 710 CB ARG A 18 4.453 -0.082 -6.788 1.00 0.00 C ATOM 711 CG ARG A 18 5.823 -0.696 -6.642 1.00 0.00 C ATOM 712 CD ARG A 18 6.260 -1.349 -7.938 1.00 0.00 C ATOM 713 NE ARG A 18 5.297 -2.368 -8.407 1.00 0.00 N ATOM 714 CZ ARG A 18 5.617 -3.585 -8.868 1.00 0.00 C ATOM 715 NH1 ARG A 18 6.880 -3.995 -8.879 1.00 0.00 N ATOM 716 NH2 ARG A 18 4.665 -4.389 -9.317 1.00 0.00 N ATOM 0 H ARG A 18 4.140 -1.339 -4.736 1.00 0.00 H new ATOM 0 HA ARG A 18 4.521 1.410 -5.234 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.758 -0.856 -7.114 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.490 0.667 -7.579 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.542 0.072 -6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.811 -1.436 -5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.378 -0.584 -8.705 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.236 -1.813 -7.797 1.00 0.00 H new ATOM 0 HE ARG A 18 4.307 -2.125 -8.377 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.618 -3.382 -8.534 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.112 -4.923 -9.232 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.693 -4.081 -9.311 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.904 -5.316 -9.669 1.00 0.00 H new ATOM 730 N SER A 19 1.497 0.180 -5.579 1.00 0.00 N ATOM 731 CA SER A 19 0.123 0.495 -5.863 1.00 0.00 C ATOM 732 C SER A 19 -0.363 1.519 -4.840 1.00 0.00 C ATOM 733 O SER A 19 -0.930 2.545 -5.199 1.00 0.00 O ATOM 734 CB SER A 19 -0.769 -0.785 -5.890 1.00 0.00 C ATOM 735 OG SER A 19 -1.125 -1.237 -4.600 1.00 0.00 O ATOM 0 H SER A 19 1.643 -0.741 -5.166 1.00 0.00 H new ATOM 0 HA SER A 19 0.046 0.928 -6.861 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.675 -0.578 -6.459 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.238 -1.580 -6.414 1.00 0.00 H new ATOM 0 HG SER A 19 -0.316 -1.478 -4.103 1.00 0.00 H new ATOM 741 N LEU A 20 -0.053 1.283 -3.553 1.00 0.00 N ATOM 742 CA LEU A 20 -0.437 2.251 -2.514 1.00 0.00 C ATOM 743 C LEU A 20 0.368 3.506 -2.691 1.00 0.00 C ATOM 744 O LEU A 20 -0.075 4.594 -2.338 1.00 0.00 O ATOM 745 CB LEU A 20 -0.291 1.760 -1.045 1.00 0.00 C ATOM 746 CG LEU A 20 -0.841 0.373 -0.654 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.111 -0.727 -1.022 1.00 0.00 C ATOM 748 CD2 LEU A 20 -1.143 0.312 0.823 1.00 0.00 C ATOM 0 H LEU A 20 0.445 0.459 -3.216 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.505 2.416 -2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.771 1.772 -0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.775 2.497 -0.404 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.764 0.226 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.313 -1.688 -0.730 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.280 -0.717 -2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.059 -0.576 -0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.530 -0.676 1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.231 0.500 1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.887 1.068 1.074 1.00 0.00 H new ATOM 760 N ALA A 21 1.546 3.343 -3.255 1.00 0.00 N ATOM 761 CA ALA A 21 2.434 4.463 -3.567 1.00 0.00 C ATOM 762 C ALA A 21 1.795 5.439 -4.545 1.00 0.00 C ATOM 763 O ALA A 21 1.948 6.647 -4.405 1.00 0.00 O ATOM 764 CB ALA A 21 3.756 3.977 -4.123 1.00 0.00 C ATOM 0 H ALA A 21 1.923 2.431 -3.514 1.00 0.00 H new ATOM 0 HA ALA A 21 2.615 4.988 -2.629 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.394 4.833 -4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.247 3.339 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.580 3.409 -5.037 1.00 0.00 H new ATOM 770 N ARG A 22 1.074 4.932 -5.523 1.00 0.00 N ATOM 771 CA ARG A 22 0.452 5.819 -6.493 1.00 0.00 C ATOM 772 C ARG A 22 -0.858 6.397 -5.956 1.00 0.00 C ATOM 773 O ARG A 22 -1.408 7.339 -6.521 1.00 0.00 O ATOM 774 CB ARG A 22 0.263 5.148 -7.866 1.00 0.00 C ATOM 775 CG ARG A 22 -0.733 4.008 -7.906 1.00 0.00 C ATOM 776 CD ARG A 22 -0.755 3.335 -9.271 1.00 0.00 C ATOM 777 NE ARG A 22 -1.000 4.293 -10.370 1.00 0.00 N ATOM 778 CZ ARG A 22 -1.872 4.109 -11.376 1.00 0.00 C ATOM 779 NH1 ARG A 22 -2.646 3.020 -11.407 1.00 0.00 N ATOM 780 NH2 ARG A 22 -1.966 5.020 -12.345 1.00 0.00 N ATOM 0 H ARG A 22 0.905 3.937 -5.669 1.00 0.00 H new ATOM 0 HA ARG A 22 1.139 6.651 -6.651 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.053 5.908 -8.581 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.230 4.774 -8.204 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.479 3.274 -7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.728 4.384 -7.668 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.196 2.830 -9.439 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.530 2.568 -9.282 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.465 5.162 -10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.577 2.324 -10.665 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.306 2.885 -12.173 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.377 5.853 -12.321 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.626 4.884 -13.110 1.00 0.00 H new