USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 500 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 12 SER OG : rot 5:sc= 0.805 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 159:sc=-0.00723 (180deg=-0.182) USER MOD Single : A 29 SER OG : rot 180:sc= -0.539 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 77:sc= -0.416 USER MOD Single : A 38 TYR OH : rot -171:sc= 1.29 USER MOD Single : A 39 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.015) USER MOD Single : A 44 MET CE :methyl 180:sc= -1.68 (180deg=-1.68) USER MOD Single : A 47 GLN : amide:sc= -0.0459 K(o=-0.046,f=-0.55) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 101:sc= 0.279 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -110:sc= 1.21 USER MOD Single : A 68 TYR OH : rot 30:sc= -0.676 USER MOD Single : A 69 MET CE :methyl -156:sc= 0 (180deg=-0.245) USER MOD Single : A 74 ASN : amide:sc= -0.0466 X(o=-0.047,f=-0.29) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ -161:sc= 0.548 (180deg=0.327) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.487 18.300 -1.065 1.00 0.00 N ATOM 119 CA SER A 12 -9.851 17.574 0.022 1.00 0.00 C ATOM 120 C SER A 12 -10.857 16.625 0.676 1.00 0.00 C ATOM 121 O SER A 12 -10.485 15.555 1.156 1.00 0.00 O ATOM 122 CB SER A 12 -9.274 18.535 1.063 1.00 0.00 C ATOM 123 OG SER A 12 -9.367 19.894 0.645 1.00 0.00 O ATOM 0 HA SER A 12 -9.027 16.992 -0.391 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.805 18.409 2.006 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.230 18.284 1.249 1.00 0.00 H new ATOM 0 HG SER A 12 -9.853 19.942 -0.204 1.00 0.00 H new ATOM 129 N THR A 13 -12.112 17.050 0.673 1.00 0.00 N ATOM 130 CA THR A 13 -13.174 16.252 1.261 1.00 0.00 C ATOM 131 C THR A 13 -13.164 14.838 0.676 1.00 0.00 C ATOM 132 O THR A 13 -13.027 13.860 1.409 1.00 0.00 O ATOM 133 CB THR A 13 -14.497 16.990 1.043 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.481 18.026 2.021 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.711 16.139 1.420 1.00 0.00 C ATOM 0 H THR A 13 -12.417 17.937 0.272 1.00 0.00 H new ATOM 0 HA THR A 13 -13.028 16.128 2.334 1.00 0.00 H new ATOM 0 HB THR A 13 -14.577 17.292 -0.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.302 18.556 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.623 16.710 1.246 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.726 15.236 0.810 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.650 15.864 2.473 1.00 0.00 H new ATOM 143 N ALA A 14 -13.311 14.775 -0.639 1.00 0.00 N ATOM 144 CA ALA A 14 -13.320 13.497 -1.331 1.00 0.00 C ATOM 145 C ALA A 14 -12.181 12.626 -0.799 1.00 0.00 C ATOM 146 O ALA A 14 -12.313 11.406 -0.718 1.00 0.00 O ATOM 147 CB ALA A 14 -13.219 13.732 -2.839 1.00 0.00 C ATOM 0 H ALA A 14 -13.425 15.588 -1.244 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.254 12.967 -1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.226 12.773 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.067 14.331 -3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.292 14.260 -3.064 1.00 0.00 H new ATOM 153 N ALA A 15 -11.086 13.287 -0.451 1.00 0.00 N ATOM 154 CA ALA A 15 -9.924 12.588 0.071 1.00 0.00 C ATOM 155 C ALA A 15 -10.238 12.061 1.472 1.00 0.00 C ATOM 156 O ALA A 15 -9.985 10.895 1.773 1.00 0.00 O ATOM 157 CB ALA A 15 -8.716 13.526 0.058 1.00 0.00 C ATOM 0 H ALA A 15 -10.979 14.299 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.678 11.731 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.844 13.002 0.450 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.517 13.849 -0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.925 14.397 0.679 1.00 0.00 H new ATOM 163 N VAL A 16 -10.785 12.945 2.293 1.00 0.00 N ATOM 164 CA VAL A 16 -11.137 12.584 3.656 1.00 0.00 C ATOM 165 C VAL A 16 -12.017 11.333 3.637 1.00 0.00 C ATOM 166 O VAL A 16 -11.865 10.449 4.479 1.00 0.00 O ATOM 167 CB VAL A 16 -11.800 13.771 4.358 1.00 0.00 C ATOM 168 CG1 VAL A 16 -12.056 13.461 5.835 1.00 0.00 C ATOM 169 CG2 VAL A 16 -10.959 15.039 4.201 1.00 0.00 C ATOM 0 H VAL A 16 -10.993 13.911 2.041 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.242 12.343 4.230 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.764 13.947 3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.528 14.321 6.311 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.713 12.595 5.916 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.110 13.246 6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.452 15.868 4.709 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.974 14.879 4.640 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.851 15.275 3.142 1.00 0.00 H new ATOM 179 N ALA A 17 -12.919 11.298 2.667 1.00 0.00 N ATOM 180 CA ALA A 17 -13.824 10.170 2.527 1.00 0.00 C ATOM 181 C ALA A 17 -13.049 8.963 1.996 1.00 0.00 C ATOM 182 O ALA A 17 -12.983 7.925 2.654 1.00 0.00 O ATOM 183 CB ALA A 17 -14.990 10.561 1.616 1.00 0.00 C ATOM 0 H ALA A 17 -13.042 12.033 1.970 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.244 9.893 3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.669 9.715 1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.526 11.404 2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.607 10.843 0.635 1.00 0.00 H new ATOM 189 N VAL A 18 -12.483 9.138 0.811 1.00 0.00 N ATOM 190 CA VAL A 18 -11.715 8.075 0.184 1.00 0.00 C ATOM 191 C VAL A 18 -10.699 7.526 1.188 1.00 0.00 C ATOM 192 O VAL A 18 -10.408 6.331 1.191 1.00 0.00 O ATOM 193 CB VAL A 18 -11.066 8.588 -1.103 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.631 9.052 -0.847 1.00 0.00 C ATOM 195 CG2 VAL A 18 -11.110 7.523 -2.201 1.00 0.00 C ATOM 0 H VAL A 18 -12.541 10.000 0.268 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.367 7.250 -0.103 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.640 9.449 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.193 9.412 -1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.635 9.858 -0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.041 8.218 -0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.642 7.913 -3.105 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.572 6.635 -1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.147 7.261 -2.413 1.00 0.00 H new ATOM 205 N LEU A 19 -10.188 8.425 2.016 1.00 0.00 N ATOM 206 CA LEU A 19 -9.210 8.045 3.022 1.00 0.00 C ATOM 207 C LEU A 19 -9.905 7.241 4.123 1.00 0.00 C ATOM 208 O LEU A 19 -9.362 6.250 4.609 1.00 0.00 O ATOM 209 CB LEU A 19 -8.465 9.278 3.538 1.00 0.00 C ATOM 210 CG LEU A 19 -7.415 9.869 2.596 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.756 11.104 3.214 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.385 8.813 2.191 1.00 0.00 C ATOM 0 H LEU A 19 -10.432 9.415 2.011 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.447 7.399 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.198 10.052 3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.976 9.017 4.477 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.918 10.194 1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.014 11.504 2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.515 11.862 3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.269 10.827 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.650 9.260 1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.882 8.435 3.081 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.888 7.991 1.682 1.00 0.00 H new ATOM 224 N LYS A 20 -11.094 7.699 4.485 1.00 0.00 N ATOM 225 CA LYS A 20 -11.868 7.035 5.520 1.00 0.00 C ATOM 226 C LYS A 20 -12.192 5.608 5.072 1.00 0.00 C ATOM 227 O LYS A 20 -12.023 4.660 5.837 1.00 0.00 O ATOM 228 CB LYS A 20 -13.104 7.862 5.879 1.00 0.00 C ATOM 229 CG LYS A 20 -13.345 7.860 7.390 1.00 0.00 C ATOM 230 CD LYS A 20 -13.065 9.238 7.992 1.00 0.00 C ATOM 231 CE LYS A 20 -12.380 9.113 9.354 1.00 0.00 C ATOM 232 NZ LYS A 20 -10.987 8.637 9.192 1.00 0.00 N ATOM 0 H LYS A 20 -11.540 8.522 4.080 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.287 6.957 6.439 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.975 8.886 5.529 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.978 7.458 5.367 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.376 7.571 7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.704 7.116 7.863 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.433 9.813 7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.000 9.788 8.100 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.384 10.079 9.860 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.936 8.420 9.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.434 8.888 10.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.985 7.604 9.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.562 9.084 8.355 1.00 0.00 H new ATOM 246 N ARG A 21 -12.653 5.501 3.834 1.00 0.00 N ATOM 247 CA ARG A 21 -13.002 4.206 3.275 1.00 0.00 C ATOM 248 C ARG A 21 -11.769 3.302 3.220 1.00 0.00 C ATOM 249 O ARG A 21 -11.818 2.152 3.654 1.00 0.00 O ATOM 250 CB ARG A 21 -13.582 4.352 1.867 1.00 0.00 C ATOM 251 CG ARG A 21 -15.097 4.565 1.918 1.00 0.00 C ATOM 252 CD ARG A 21 -15.817 3.281 2.334 1.00 0.00 C ATOM 253 NE ARG A 21 -17.175 3.599 2.828 1.00 0.00 N ATOM 254 CZ ARG A 21 -18.022 2.693 3.336 1.00 0.00 C ATOM 255 NH1 ARG A 21 -17.656 1.407 3.418 1.00 0.00 N ATOM 256 NH2 ARG A 21 -19.235 3.073 3.760 1.00 0.00 N ATOM 0 H ARG A 21 -12.793 6.290 3.203 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.757 3.758 3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.110 5.194 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.356 3.460 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.332 5.363 2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.456 4.887 0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.880 2.599 1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.248 2.771 3.112 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.486 4.569 2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.733 1.118 3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.300 0.717 3.805 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.514 4.052 3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.879 2.383 4.147 1.00 0.00 H new ATOM 270 N ALA A 22 -10.692 3.856 2.682 1.00 0.00 N ATOM 271 CA ALA A 22 -9.449 3.114 2.564 1.00 0.00 C ATOM 272 C ALA A 22 -9.171 2.380 3.878 1.00 0.00 C ATOM 273 O ALA A 22 -9.067 1.155 3.899 1.00 0.00 O ATOM 274 CB ALA A 22 -8.318 4.070 2.180 1.00 0.00 C ATOM 0 H ALA A 22 -10.655 4.810 2.323 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.523 2.364 1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.385 3.513 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.550 4.543 1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.212 4.836 2.949 1.00 0.00 H new ATOM 280 N VAL A 23 -9.058 3.161 4.942 1.00 0.00 N ATOM 281 CA VAL A 23 -8.794 2.601 6.257 1.00 0.00 C ATOM 282 C VAL A 23 -9.638 1.339 6.448 1.00 0.00 C ATOM 283 O VAL A 23 -9.104 0.269 6.733 1.00 0.00 O ATOM 284 CB VAL A 23 -9.045 3.657 7.335 1.00 0.00 C ATOM 285 CG1 VAL A 23 -8.985 3.038 8.733 1.00 0.00 C ATOM 286 CG2 VAL A 23 -8.057 4.818 7.206 1.00 0.00 C ATOM 0 H VAL A 23 -9.144 4.177 4.921 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.748 2.308 6.345 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.049 4.054 7.188 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.167 3.810 9.481 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.745 2.262 8.820 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.000 2.600 8.895 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.257 5.554 7.984 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.039 4.443 7.314 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.170 5.284 6.227 1.00 0.00 H new ATOM 296 N GLU A 24 -10.942 1.507 6.282 1.00 0.00 N ATOM 297 CA GLU A 24 -11.865 0.395 6.432 1.00 0.00 C ATOM 298 C GLU A 24 -11.373 -0.814 5.634 1.00 0.00 C ATOM 299 O GLU A 24 -11.161 -1.888 6.195 1.00 0.00 O ATOM 300 CB GLU A 24 -13.279 0.795 6.007 1.00 0.00 C ATOM 301 CG GLU A 24 -13.789 1.974 6.839 1.00 0.00 C ATOM 302 CD GLU A 24 -15.315 2.072 6.773 1.00 0.00 C ATOM 303 OE1 GLU A 24 -15.943 1.011 6.567 1.00 0.00 O ATOM 304 OE2 GLU A 24 -15.818 3.205 6.930 1.00 0.00 O ATOM 0 H GLU A 24 -11.381 2.397 6.045 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.903 0.119 7.486 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.283 1.062 4.950 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.952 -0.055 6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.473 1.856 7.876 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.345 2.900 6.474 1.00 0.00 H new ATOM 311 N LEU A 25 -11.208 -0.599 4.337 1.00 0.00 N ATOM 312 CA LEU A 25 -10.745 -1.658 3.456 1.00 0.00 C ATOM 313 C LEU A 25 -9.478 -2.285 4.040 1.00 0.00 C ATOM 314 O LEU A 25 -9.328 -3.506 4.041 1.00 0.00 O ATOM 315 CB LEU A 25 -10.570 -1.130 2.031 1.00 0.00 C ATOM 316 CG LEU A 25 -11.849 -0.693 1.315 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.530 0.226 0.134 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.681 -1.905 0.890 1.00 0.00 C ATOM 0 H LEU A 25 -11.387 0.293 3.875 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.490 -2.451 3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.886 -0.282 2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.090 -1.905 1.434 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.453 -0.118 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.457 0.522 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.011 1.114 0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.895 -0.302 -0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.585 -1.566 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.097 -2.528 0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.955 -2.485 1.771 1.00 0.00 H new ATOM 330 N ASP A 26 -8.598 -1.421 4.524 1.00 0.00 N ATOM 331 CA ASP A 26 -7.348 -1.875 5.110 1.00 0.00 C ATOM 332 C ASP A 26 -7.650 -2.804 6.288 1.00 0.00 C ATOM 333 O ASP A 26 -6.900 -3.744 6.549 1.00 0.00 O ATOM 334 CB ASP A 26 -6.527 -0.696 5.637 1.00 0.00 C ATOM 335 CG ASP A 26 -5.039 -0.734 5.280 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.617 -1.767 4.718 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.359 0.271 5.577 1.00 0.00 O ATOM 0 H ASP A 26 -8.726 -0.409 4.522 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.781 -2.393 4.336 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.955 0.228 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.624 -0.661 6.722 1.00 0.00 H new ATOM 342 N ALA A 27 -8.749 -2.509 6.966 1.00 0.00 N ATOM 343 CA ALA A 27 -9.159 -3.307 8.110 1.00 0.00 C ATOM 344 C ALA A 27 -9.980 -4.503 7.624 1.00 0.00 C ATOM 345 O ALA A 27 -10.096 -5.506 8.325 1.00 0.00 O ATOM 346 CB ALA A 27 -9.934 -2.428 9.093 1.00 0.00 C ATOM 0 H ALA A 27 -9.368 -1.729 6.746 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.289 -3.698 8.638 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.242 -3.026 9.951 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.297 -1.610 9.430 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.816 -2.021 8.599 1.00 0.00 H new ATOM 352 N GLU A 28 -10.528 -4.356 6.426 1.00 0.00 N ATOM 353 CA GLU A 28 -11.335 -5.412 5.839 1.00 0.00 C ATOM 354 C GLU A 28 -10.444 -6.410 5.097 1.00 0.00 C ATOM 355 O GLU A 28 -10.937 -7.380 4.522 1.00 0.00 O ATOM 356 CB GLU A 28 -12.402 -4.833 4.908 1.00 0.00 C ATOM 357 CG GLU A 28 -13.374 -3.937 5.678 1.00 0.00 C ATOM 358 CD GLU A 28 -14.721 -4.636 5.880 1.00 0.00 C ATOM 359 OE1 GLU A 28 -15.188 -5.261 4.903 1.00 0.00 O ATOM 360 OE2 GLU A 28 -15.253 -4.529 7.006 1.00 0.00 O ATOM 0 H GLU A 28 -10.429 -3.522 5.847 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.848 -5.940 6.643 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.924 -4.259 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.951 -5.644 4.429 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.946 -3.678 6.646 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.522 -3.004 5.135 1.00 0.00 H new ATOM 367 N SER A 29 -9.148 -6.138 5.133 1.00 0.00 N ATOM 368 CA SER A 29 -8.183 -7.001 4.471 1.00 0.00 C ATOM 369 C SER A 29 -8.186 -6.730 2.966 1.00 0.00 C ATOM 370 O SER A 29 -7.429 -7.348 2.219 1.00 0.00 O ATOM 371 CB SER A 29 -8.484 -8.476 4.746 1.00 0.00 C ATOM 372 OG SER A 29 -9.080 -8.670 6.026 1.00 0.00 O ATOM 0 H SER A 29 -8.743 -5.332 5.610 1.00 0.00 H new ATOM 0 HA SER A 29 -7.194 -6.779 4.872 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.151 -8.860 3.974 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.561 -9.052 4.685 1.00 0.00 H new ATOM 0 HG SER A 29 -9.258 -9.624 6.163 1.00 0.00 H new ATOM 378 N ARG A 30 -9.045 -5.805 2.564 1.00 0.00 N ATOM 379 CA ARG A 30 -9.156 -5.444 1.161 1.00 0.00 C ATOM 380 C ARG A 30 -8.079 -4.423 0.789 1.00 0.00 C ATOM 381 O ARG A 30 -8.391 -3.325 0.331 1.00 0.00 O ATOM 382 CB ARG A 30 -10.534 -4.858 0.850 1.00 0.00 C ATOM 383 CG ARG A 30 -11.648 -5.768 1.371 1.00 0.00 C ATOM 384 CD ARG A 30 -13.027 -5.192 1.043 1.00 0.00 C ATOM 385 NE ARG A 30 -13.802 -6.162 0.238 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.223 -7.350 0.693 1.00 0.00 C ATOM 387 NH1 ARG A 30 -13.945 -7.722 1.950 1.00 0.00 N ATOM 388 NH2 ARG A 30 -14.921 -8.166 -0.108 1.00 0.00 N ATOM 0 H ARG A 30 -9.671 -5.294 3.186 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.019 -6.352 0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.624 -3.871 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.642 -4.725 -0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.549 -6.759 0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.548 -5.890 2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.562 -4.961 1.964 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.918 -4.256 0.495 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.030 -5.911 -0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.413 -7.101 2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.265 -8.626 2.297 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.132 -7.883 -1.065 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.241 -9.070 0.239 1.00 0.00 H new ATOM 402 N TYR A 31 -6.833 -4.822 0.999 1.00 0.00 N ATOM 403 CA TYR A 31 -5.708 -3.955 0.691 1.00 0.00 C ATOM 404 C TYR A 31 -5.765 -3.479 -0.762 1.00 0.00 C ATOM 405 O TYR A 31 -5.537 -2.303 -1.043 1.00 0.00 O ATOM 406 CB TYR A 31 -4.453 -4.808 0.887 1.00 0.00 C ATOM 407 CG TYR A 31 -4.232 -5.267 2.329 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.292 -4.353 3.361 1.00 0.00 C ATOM 409 CD2 TYR A 31 -3.971 -6.595 2.598 1.00 0.00 C ATOM 410 CE1 TYR A 31 -4.084 -4.785 4.719 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.763 -7.028 3.956 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.829 -6.101 4.949 1.00 0.00 C ATOM 413 OH TYR A 31 -3.633 -6.509 6.232 1.00 0.00 O ATOM 0 H TYR A 31 -6.578 -5.734 1.379 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.717 -3.072 1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.518 -5.685 0.243 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.584 -4.237 0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.495 -3.313 3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.923 -7.310 1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.129 -4.080 5.536 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.559 -8.065 4.180 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.462 -7.474 6.246 1.00 0.00 H new ATOM 423 N GLN A 32 -6.071 -4.416 -1.647 1.00 0.00 N ATOM 424 CA GLN A 32 -6.160 -4.106 -3.064 1.00 0.00 C ATOM 425 C GLN A 32 -7.116 -2.934 -3.292 1.00 0.00 C ATOM 426 O GLN A 32 -7.066 -2.281 -4.333 1.00 0.00 O ATOM 427 CB GLN A 32 -6.596 -5.334 -3.867 1.00 0.00 C ATOM 428 CG GLN A 32 -5.492 -5.783 -4.825 1.00 0.00 C ATOM 429 CD GLN A 32 -5.839 -5.419 -6.271 1.00 0.00 C ATOM 430 OE1 GLN A 32 -6.530 -6.141 -6.971 1.00 0.00 O ATOM 431 NE2 GLN A 32 -5.321 -4.263 -6.677 1.00 0.00 N ATOM 0 H GLN A 32 -6.260 -5.390 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.170 -3.815 -3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.845 -6.148 -3.186 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.500 -5.102 -4.431 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.549 -5.314 -4.544 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.349 -6.860 -4.742 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.751 -3.707 -6.039 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.494 -3.932 -7.626 1.00 0.00 H new ATOM 440 N GLN A 33 -7.965 -2.703 -2.301 1.00 0.00 N ATOM 441 CA GLN A 33 -8.931 -1.621 -2.380 1.00 0.00 C ATOM 442 C GLN A 33 -8.464 -0.430 -1.540 1.00 0.00 C ATOM 443 O GLN A 33 -8.480 0.708 -2.007 1.00 0.00 O ATOM 444 CB GLN A 33 -10.319 -2.091 -1.941 1.00 0.00 C ATOM 445 CG GLN A 33 -11.007 -2.883 -3.054 1.00 0.00 C ATOM 446 CD GLN A 33 -12.434 -2.381 -3.283 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.404 -2.951 -2.811 1.00 0.00 O ATOM 448 NE2 GLN A 33 -12.508 -1.285 -4.033 1.00 0.00 N ATOM 0 H GLN A 33 -8.004 -3.247 -1.439 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.004 -1.301 -3.419 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.232 -2.711 -1.049 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -10.930 -1.230 -1.672 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.434 -2.793 -3.977 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.027 -3.941 -2.793 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.656 -0.858 -4.397 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.416 -0.872 -4.244 1.00 0.00 H new ATOM 457 N ALA A 34 -8.061 -0.733 -0.315 1.00 0.00 N ATOM 458 CA ALA A 34 -7.591 0.298 0.594 1.00 0.00 C ATOM 459 C ALA A 34 -6.463 1.086 -0.075 1.00 0.00 C ATOM 460 O ALA A 34 -6.294 2.277 0.185 1.00 0.00 O ATOM 461 CB ALA A 34 -7.151 -0.344 1.911 1.00 0.00 C ATOM 0 H ALA A 34 -8.050 -1.678 0.069 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.392 1.000 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.798 0.430 2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.995 -0.867 2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.346 -1.053 1.719 1.00 0.00 H new ATOM 467 N LEU A 35 -5.719 0.391 -0.922 1.00 0.00 N ATOM 468 CA LEU A 35 -4.612 1.011 -1.630 1.00 0.00 C ATOM 469 C LEU A 35 -5.159 2.046 -2.615 1.00 0.00 C ATOM 470 O LEU A 35 -4.768 3.212 -2.575 1.00 0.00 O ATOM 471 CB LEU A 35 -3.731 -0.055 -2.285 1.00 0.00 C ATOM 472 CG LEU A 35 -2.449 0.451 -2.950 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.769 1.275 -4.199 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.585 1.228 -1.956 1.00 0.00 C ATOM 0 H LEU A 35 -5.861 -0.597 -1.134 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.964 1.543 -0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.458 -0.789 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.324 -0.578 -3.035 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.868 -0.413 -3.274 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.841 1.623 -4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.313 0.657 -4.913 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.381 2.133 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.680 1.576 -2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.144 2.084 -1.580 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.313 0.578 -1.124 1.00 0.00 H new ATOM 486 N VAL A 36 -6.054 1.584 -3.476 1.00 0.00 N ATOM 487 CA VAL A 36 -6.657 2.456 -4.469 1.00 0.00 C ATOM 488 C VAL A 36 -7.245 3.685 -3.772 1.00 0.00 C ATOM 489 O VAL A 36 -6.933 4.817 -4.137 1.00 0.00 O ATOM 490 CB VAL A 36 -7.692 1.680 -5.287 1.00 0.00 C ATOM 491 CG1 VAL A 36 -8.233 2.532 -6.436 1.00 0.00 C ATOM 492 CG2 VAL A 36 -7.106 0.366 -5.806 1.00 0.00 C ATOM 0 H VAL A 36 -6.376 0.617 -3.506 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.905 2.811 -5.174 1.00 0.00 H new ATOM 0 HB VAL A 36 -8.527 1.438 -4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -8.966 1.957 -7.001 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -8.706 3.428 -6.033 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -7.412 2.819 -7.093 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.862 -0.166 -6.384 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.246 0.577 -6.441 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.793 -0.251 -4.964 1.00 0.00 H new ATOM 502 N CYS A 37 -8.085 3.419 -2.783 1.00 0.00 N ATOM 503 CA CYS A 37 -8.720 4.489 -2.032 1.00 0.00 C ATOM 504 C CYS A 37 -7.625 5.412 -1.493 1.00 0.00 C ATOM 505 O CYS A 37 -7.670 6.623 -1.702 1.00 0.00 O ATOM 506 CB CYS A 37 -9.610 3.945 -0.913 1.00 0.00 C ATOM 507 SG CYS A 37 -11.021 3.025 -1.628 1.00 0.00 S ATOM 0 H CYS A 37 -8.341 2.478 -2.484 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.381 5.055 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.031 3.290 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.975 4.766 -0.296 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.619 1.855 -2.027 1.00 0.00 H new ATOM 513 N TYR A 38 -6.667 4.804 -0.809 1.00 0.00 N ATOM 514 CA TYR A 38 -5.562 5.556 -0.238 1.00 0.00 C ATOM 515 C TYR A 38 -4.915 6.462 -1.288 1.00 0.00 C ATOM 516 O TYR A 38 -4.611 7.621 -1.010 1.00 0.00 O ATOM 517 CB TYR A 38 -4.538 4.516 0.222 1.00 0.00 C ATOM 518 CG TYR A 38 -4.722 4.060 1.671 1.00 0.00 C ATOM 519 CD1 TYR A 38 -5.039 4.981 2.649 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.572 2.728 1.999 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.213 4.551 4.012 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.746 2.299 3.362 1.00 0.00 C ATOM 523 CZ TYR A 38 -5.058 3.231 4.302 1.00 0.00 C ATOM 524 OH TYR A 38 -5.222 2.826 5.589 1.00 0.00 O ATOM 0 H TYR A 38 -6.633 3.799 -0.637 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.910 6.190 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.600 3.646 -0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.537 4.931 0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.156 6.023 2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.324 2.008 1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.461 5.261 4.787 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.631 1.260 3.632 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.945 1.890 5.675 1.00 0.00 H new ATOM 534 N GLN A 39 -4.724 5.899 -2.472 1.00 0.00 N ATOM 535 CA GLN A 39 -4.119 6.642 -3.565 1.00 0.00 C ATOM 536 C GLN A 39 -4.973 7.862 -3.914 1.00 0.00 C ATOM 537 O GLN A 39 -4.459 8.974 -4.023 1.00 0.00 O ATOM 538 CB GLN A 39 -3.914 5.747 -4.788 1.00 0.00 C ATOM 539 CG GLN A 39 -2.791 4.736 -4.546 1.00 0.00 C ATOM 540 CD GLN A 39 -1.420 5.370 -4.790 1.00 0.00 C ATOM 541 OE1 GLN A 39 -1.082 5.776 -5.890 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.652 5.432 -3.706 1.00 0.00 N ATOM 0 H GLN A 39 -4.977 4.937 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.138 6.991 -3.243 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.840 5.219 -5.016 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.675 6.361 -5.656 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.846 4.364 -3.523 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.921 3.878 -5.205 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.997 5.073 -2.816 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.282 5.838 -3.765 1.00 0.00 H new ATOM 551 N GLU A 40 -6.264 7.613 -4.081 1.00 0.00 N ATOM 552 CA GLU A 40 -7.194 8.677 -4.416 1.00 0.00 C ATOM 553 C GLU A 40 -7.071 9.826 -3.413 1.00 0.00 C ATOM 554 O GLU A 40 -6.962 10.987 -3.804 1.00 0.00 O ATOM 555 CB GLU A 40 -8.630 8.152 -4.475 1.00 0.00 C ATOM 556 CG GLU A 40 -8.694 6.809 -5.205 1.00 0.00 C ATOM 557 CD GLU A 40 -9.745 6.838 -6.316 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.451 7.460 -7.360 1.00 0.00 O ATOM 559 OE2 GLU A 40 -10.820 6.238 -6.096 1.00 0.00 O ATOM 0 H GLU A 40 -6.687 6.689 -3.990 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.940 9.056 -5.406 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.021 8.039 -3.464 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.265 8.877 -4.984 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.718 6.575 -5.629 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.932 6.016 -4.495 1.00 0.00 H new ATOM 566 N GLY A 41 -7.092 9.461 -2.140 1.00 0.00 N ATOM 567 CA GLY A 41 -6.984 10.447 -1.077 1.00 0.00 C ATOM 568 C GLY A 41 -5.657 11.205 -1.166 1.00 0.00 C ATOM 569 O GLY A 41 -5.631 12.431 -1.064 1.00 0.00 O ATOM 0 H GLY A 41 -7.182 8.497 -1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.814 11.150 -1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.061 9.953 -0.108 1.00 0.00 H new ATOM 573 N ILE A 42 -4.589 10.444 -1.354 1.00 0.00 N ATOM 574 CA ILE A 42 -3.263 11.029 -1.457 1.00 0.00 C ATOM 575 C ILE A 42 -3.223 11.985 -2.651 1.00 0.00 C ATOM 576 O ILE A 42 -2.888 13.159 -2.499 1.00 0.00 O ATOM 577 CB ILE A 42 -2.197 9.933 -1.512 1.00 0.00 C ATOM 578 CG1 ILE A 42 -2.105 9.190 -0.177 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.845 10.503 -1.945 1.00 0.00 C ATOM 580 CD1 ILE A 42 -2.011 7.679 -0.396 1.00 0.00 C ATOM 0 H ILE A 42 -4.615 9.428 -1.438 1.00 0.00 H new ATOM 0 HA ILE A 42 -3.037 11.618 -0.568 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.495 9.205 -2.266 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.232 9.536 0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.980 9.419 0.432 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.106 9.703 -1.976 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.938 10.949 -2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.526 11.264 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.947 7.175 0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.897 7.333 -0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.122 7.451 -0.984 1.00 0.00 H new ATOM 592 N ASP A 43 -3.571 11.448 -3.811 1.00 0.00 N ATOM 593 CA ASP A 43 -3.579 12.239 -5.029 1.00 0.00 C ATOM 594 C ASP A 43 -4.375 13.524 -4.793 1.00 0.00 C ATOM 595 O ASP A 43 -3.950 14.605 -5.197 1.00 0.00 O ATOM 596 CB ASP A 43 -4.244 11.476 -6.177 1.00 0.00 C ATOM 597 CG ASP A 43 -3.668 11.764 -7.565 1.00 0.00 C ATOM 598 OD1 ASP A 43 -2.466 11.474 -7.752 1.00 0.00 O ATOM 599 OD2 ASP A 43 -4.442 12.267 -8.407 1.00 0.00 O ATOM 0 H ASP A 43 -3.850 10.474 -3.933 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.545 12.460 -5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.160 10.407 -5.980 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.307 11.716 -6.185 1.00 0.00 H new ATOM 604 N MET A 44 -5.516 13.364 -4.138 1.00 0.00 N ATOM 605 CA MET A 44 -6.375 14.498 -3.842 1.00 0.00 C ATOM 606 C MET A 44 -5.686 15.472 -2.885 1.00 0.00 C ATOM 607 O MET A 44 -5.692 16.681 -3.113 1.00 0.00 O ATOM 608 CB MET A 44 -7.679 14.001 -3.215 1.00 0.00 C ATOM 609 CG MET A 44 -8.650 13.506 -4.289 1.00 0.00 C ATOM 610 SD MET A 44 -10.275 13.281 -3.585 1.00 0.00 S ATOM 611 CE MET A 44 -10.249 11.519 -3.302 1.00 0.00 C ATOM 0 H MET A 44 -5.865 12.466 -3.804 1.00 0.00 H new ATOM 0 HA MET A 44 -6.587 15.023 -4.774 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.465 13.195 -2.513 1.00 0.00 H new ATOM 0 HB3 MET A 44 -8.142 14.806 -2.644 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.696 14.223 -5.108 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.293 12.565 -4.708 1.00 0.00 H new ATOM 0 HE1 MET A 44 -11.196 11.207 -2.862 1.00 0.00 H new ATOM 0 HE2 MET A 44 -10.101 11.000 -4.249 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.434 11.272 -2.622 1.00 0.00 H new ATOM 621 N LEU A 45 -5.109 14.910 -1.833 1.00 0.00 N ATOM 622 CA LEU A 45 -4.417 15.715 -0.840 1.00 0.00 C ATOM 623 C LEU A 45 -3.255 16.452 -1.508 1.00 0.00 C ATOM 624 O LEU A 45 -3.101 17.661 -1.335 1.00 0.00 O ATOM 625 CB LEU A 45 -3.995 14.850 0.350 1.00 0.00 C ATOM 626 CG LEU A 45 -5.131 14.261 1.188 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.767 12.868 1.704 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.523 15.209 2.323 1.00 0.00 C ATOM 0 H LEU A 45 -5.106 13.907 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.084 16.475 -0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.382 14.029 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.362 15.450 1.003 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.005 14.148 0.547 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.592 12.472 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.576 12.206 0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.873 12.932 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.333 14.766 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.662 15.377 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.854 16.160 1.905 1.00 0.00 H new ATOM 640 N LEU A 46 -2.466 15.695 -2.256 1.00 0.00 N ATOM 641 CA LEU A 46 -1.322 16.262 -2.950 1.00 0.00 C ATOM 642 C LEU A 46 -1.706 17.626 -3.526 1.00 0.00 C ATOM 643 O LEU A 46 -1.068 18.633 -3.225 1.00 0.00 O ATOM 644 CB LEU A 46 -0.789 15.280 -3.995 1.00 0.00 C ATOM 645 CG LEU A 46 0.400 14.420 -3.563 1.00 0.00 C ATOM 646 CD1 LEU A 46 0.971 13.638 -4.747 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.467 15.268 -2.868 1.00 0.00 C ATOM 0 H LEU A 46 -2.596 14.693 -2.397 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.499 16.429 -2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.603 14.618 -4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.500 15.845 -4.881 1.00 0.00 H new ATOM 0 HG LEU A 46 0.046 13.689 -2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.815 13.035 -4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.200 12.986 -5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.305 14.335 -5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.301 14.632 -2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.823 16.037 -3.553 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.038 15.740 -1.984 1.00 0.00 H new ATOM 659 N GLN A 47 -2.747 17.615 -4.346 1.00 0.00 N ATOM 660 CA GLN A 47 -3.223 18.838 -4.968 1.00 0.00 C ATOM 661 C GLN A 47 -3.604 19.864 -3.898 1.00 0.00 C ATOM 662 O GLN A 47 -3.388 21.061 -4.076 1.00 0.00 O ATOM 663 CB GLN A 47 -4.402 18.556 -5.902 1.00 0.00 C ATOM 664 CG GLN A 47 -4.044 17.477 -6.925 1.00 0.00 C ATOM 665 CD GLN A 47 -4.466 17.896 -8.335 1.00 0.00 C ATOM 666 OE1 GLN A 47 -5.434 18.612 -8.534 1.00 0.00 O ATOM 667 NE2 GLN A 47 -3.688 17.413 -9.299 1.00 0.00 N ATOM 0 H GLN A 47 -3.274 16.778 -4.594 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.416 19.254 -5.571 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.265 18.237 -5.318 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.688 19.472 -6.419 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.970 17.292 -6.903 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.534 16.541 -6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.893 16.819 -9.063 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.886 17.636 -10.274 1.00 0.00 H new ATOM 676 N VAL A 48 -4.165 19.356 -2.810 1.00 0.00 N ATOM 677 CA VAL A 48 -4.579 20.213 -1.712 1.00 0.00 C ATOM 678 C VAL A 48 -3.343 20.850 -1.075 1.00 0.00 C ATOM 679 O VAL A 48 -3.288 22.067 -0.900 1.00 0.00 O ATOM 680 CB VAL A 48 -5.421 19.415 -0.715 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.862 20.294 0.457 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.627 18.774 -1.404 1.00 0.00 C ATOM 0 H VAL A 48 -4.342 18.362 -2.666 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.211 21.023 -2.076 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.798 18.614 -0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.459 19.702 1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.983 20.681 0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.459 21.126 0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.208 18.213 -0.672 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.251 19.552 -1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.282 18.100 -2.188 1.00 0.00 H new ATOM 692 N LEU A 49 -2.381 20.001 -0.746 1.00 0.00 N ATOM 693 CA LEU A 49 -1.149 20.466 -0.133 1.00 0.00 C ATOM 694 C LEU A 49 -0.471 21.475 -1.061 1.00 0.00 C ATOM 695 O LEU A 49 -0.134 22.581 -0.642 1.00 0.00 O ATOM 696 CB LEU A 49 -0.257 19.281 0.244 1.00 0.00 C ATOM 697 CG LEU A 49 1.018 19.621 1.019 1.00 0.00 C ATOM 698 CD1 LEU A 49 2.220 19.727 0.078 1.00 0.00 C ATOM 699 CD2 LEU A 49 0.831 20.889 1.854 1.00 0.00 C ATOM 0 H LEU A 49 -2.430 18.993 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.362 20.985 0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.846 18.584 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.026 18.759 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 49 1.223 18.806 1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.113 19.969 0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.366 18.776 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.039 20.511 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.752 21.108 2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.588 21.725 1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.019 20.739 2.566 1.00 0.00 H new ATOM 835 N ARG A 58 0.467 22.494 5.792 1.00 0.00 N ATOM 836 CA ARG A 58 1.395 21.680 5.025 1.00 0.00 C ATOM 837 C ARG A 58 2.018 20.604 5.917 1.00 0.00 C ATOM 838 O ARG A 58 2.106 19.442 5.525 1.00 0.00 O ATOM 839 CB ARG A 58 2.507 22.537 4.418 1.00 0.00 C ATOM 840 CG ARG A 58 1.960 23.446 3.316 1.00 0.00 C ATOM 841 CD ARG A 58 2.586 24.839 3.393 1.00 0.00 C ATOM 842 NE ARG A 58 4.007 24.734 3.792 1.00 0.00 N ATOM 843 CZ ARG A 58 5.017 24.546 2.932 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.769 24.440 1.620 1.00 0.00 N ATOM 845 NH2 ARG A 58 6.276 24.463 3.385 1.00 0.00 N ATOM 0 HA ARG A 58 0.835 21.208 4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.970 23.142 5.197 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.286 21.893 4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 58 2.165 23.005 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.877 23.525 3.409 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.507 25.336 2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.042 25.452 4.112 1.00 0.00 H new ATOM 0 HE ARG A 58 4.232 24.809 4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.811 24.502 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.538 24.297 0.966 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.465 24.543 4.384 1.00 0.00 H new ATOM 0 HH22 ARG A 58 7.045 24.320 2.730 1.00 0.00 H new ATOM 859 N CYS A 59 2.435 21.030 7.101 1.00 0.00 N ATOM 860 CA CYS A 59 3.047 20.118 8.051 1.00 0.00 C ATOM 861 C CYS A 59 2.084 18.954 8.289 1.00 0.00 C ATOM 862 O CYS A 59 2.486 17.792 8.247 1.00 0.00 O ATOM 863 CB CYS A 59 3.419 20.826 9.356 1.00 0.00 C ATOM 864 SG CYS A 59 5.101 20.329 9.880 1.00 0.00 S ATOM 0 H CYS A 59 2.361 21.995 7.423 1.00 0.00 H new ATOM 0 HA CYS A 59 3.982 19.737 7.641 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.376 21.906 9.218 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.698 20.575 10.134 1.00 0.00 H new ATOM 0 HG CYS A 59 5.408 20.937 10.987 1.00 0.00 H new ATOM 870 N VAL A 60 0.830 19.305 8.533 1.00 0.00 N ATOM 871 CA VAL A 60 -0.194 18.303 8.777 1.00 0.00 C ATOM 872 C VAL A 60 -0.486 17.551 7.477 1.00 0.00 C ATOM 873 O VAL A 60 -0.422 16.323 7.438 1.00 0.00 O ATOM 874 CB VAL A 60 -1.437 18.962 9.379 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.583 17.956 9.505 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.118 19.602 10.731 1.00 0.00 C ATOM 0 H VAL A 60 0.500 20.269 8.567 1.00 0.00 H new ATOM 0 HA VAL A 60 0.154 17.570 9.505 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.758 19.753 8.702 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.454 18.449 9.935 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.836 17.568 8.519 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.276 17.134 10.151 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.018 20.063 11.137 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.760 18.837 11.420 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.348 20.362 10.601 1.00 0.00 H new ATOM 886 N LEU A 61 -0.799 18.319 6.444 1.00 0.00 N ATOM 887 CA LEU A 61 -1.101 17.741 5.146 1.00 0.00 C ATOM 888 C LEU A 61 0.001 16.751 4.765 1.00 0.00 C ATOM 889 O LEU A 61 -0.246 15.550 4.664 1.00 0.00 O ATOM 890 CB LEU A 61 -1.324 18.842 4.107 1.00 0.00 C ATOM 891 CG LEU A 61 -2.713 19.486 4.100 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.718 20.768 3.265 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.776 18.491 3.629 1.00 0.00 C ATOM 0 H LEU A 61 -0.850 19.337 6.480 1.00 0.00 H new ATOM 0 HA LEU A 61 -2.035 17.180 5.187 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.583 19.625 4.271 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.133 18.425 3.118 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.965 19.767 5.123 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.716 21.206 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.006 21.478 3.685 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.436 20.535 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.753 18.974 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.540 18.158 2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.793 17.632 4.300 1.00 0.00 H new ATOM 905 N ARG A 62 1.194 17.291 4.563 1.00 0.00 N ATOM 906 CA ARG A 62 2.335 16.470 4.195 1.00 0.00 C ATOM 907 C ARG A 62 2.436 15.257 5.122 1.00 0.00 C ATOM 908 O ARG A 62 2.900 14.194 4.710 1.00 0.00 O ATOM 909 CB ARG A 62 3.636 17.271 4.269 1.00 0.00 C ATOM 910 CG ARG A 62 3.781 18.196 3.060 1.00 0.00 C ATOM 911 CD ARG A 62 5.049 19.045 3.167 1.00 0.00 C ATOM 912 NE ARG A 62 5.853 18.913 1.931 1.00 0.00 N ATOM 913 CZ ARG A 62 7.059 19.471 1.756 1.00 0.00 C ATOM 914 NH1 ARG A 62 7.608 20.201 2.736 1.00 0.00 N ATOM 915 NH2 ARG A 62 7.715 19.298 0.601 1.00 0.00 N ATOM 0 H ARG A 62 1.395 18.287 4.647 1.00 0.00 H new ATOM 0 HA ARG A 62 2.186 16.135 3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.653 17.860 5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.485 16.589 4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 62 3.812 17.603 2.146 1.00 0.00 H new ATOM 0 HG3 ARG A 62 2.909 18.846 2.989 1.00 0.00 H new ATOM 0 HD2 ARG A 62 4.784 20.090 3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.637 18.728 4.029 1.00 0.00 H new ATOM 0 HE ARG A 62 5.465 18.363 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.108 20.332 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.526 20.626 2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.297 18.742 -0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.633 19.722 0.467 1.00 0.00 H new ATOM 929 N THR A 63 1.995 15.456 6.355 1.00 0.00 N ATOM 930 CA THR A 63 2.031 14.391 7.343 1.00 0.00 C ATOM 931 C THR A 63 0.936 13.362 7.058 1.00 0.00 C ATOM 932 O THR A 63 1.098 12.179 7.354 1.00 0.00 O ATOM 933 CB THR A 63 1.920 15.029 8.730 1.00 0.00 C ATOM 934 OG1 THR A 63 3.272 15.196 9.145 1.00 0.00 O ATOM 935 CG2 THR A 63 1.326 14.075 9.767 1.00 0.00 C ATOM 0 H THR A 63 1.611 16.339 6.693 1.00 0.00 H new ATOM 0 HA THR A 63 2.970 13.840 7.297 1.00 0.00 H new ATOM 0 HB THR A 63 1.304 15.926 8.668 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.544 16.127 9.008 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.269 14.577 10.733 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.326 13.775 9.455 1.00 0.00 H new ATOM 0 HG23 THR A 63 1.959 13.192 9.854 1.00 0.00 H new ATOM 943 N LYS A 64 -0.156 13.850 6.487 1.00 0.00 N ATOM 944 CA LYS A 64 -1.278 12.987 6.159 1.00 0.00 C ATOM 945 C LYS A 64 -0.969 12.224 4.870 1.00 0.00 C ATOM 946 O LYS A 64 -1.031 10.996 4.841 1.00 0.00 O ATOM 947 CB LYS A 64 -2.576 13.795 6.098 1.00 0.00 C ATOM 948 CG LYS A 64 -3.492 13.450 7.274 1.00 0.00 C ATOM 949 CD LYS A 64 -4.941 13.834 6.971 1.00 0.00 C ATOM 950 CE LYS A 64 -5.472 14.832 8.003 1.00 0.00 C ATOM 951 NZ LYS A 64 -5.704 14.160 9.301 1.00 0.00 N ATOM 0 H LYS A 64 -0.287 14.832 6.243 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.428 12.244 6.942 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.346 14.860 6.112 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.091 13.592 5.159 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.432 12.382 7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.153 13.972 8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.005 14.269 5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.565 12.940 6.970 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.759 15.646 8.131 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.401 15.275 7.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.064 14.851 9.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.401 13.398 9.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.810 13.758 9.649 1.00 0.00 H new ATOM 965 N ILE A 65 -0.641 12.983 3.834 1.00 0.00 N ATOM 966 CA ILE A 65 -0.322 12.393 2.545 1.00 0.00 C ATOM 967 C ILE A 65 0.684 11.257 2.744 1.00 0.00 C ATOM 968 O ILE A 65 0.361 10.091 2.520 1.00 0.00 O ATOM 969 CB ILE A 65 0.152 13.469 1.566 1.00 0.00 C ATOM 970 CG1 ILE A 65 -1.033 14.249 0.993 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.025 12.863 0.465 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.689 15.731 0.834 1.00 0.00 C ATOM 0 H ILE A 65 -0.589 14.001 3.861 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.213 11.955 2.095 1.00 0.00 H new ATOM 0 HB ILE A 65 0.771 14.180 2.113 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.314 13.832 0.026 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.896 14.141 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.348 13.649 -0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.899 12.389 0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.451 12.118 -0.086 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.548 16.262 0.425 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.432 16.151 1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.159 15.837 0.157 1.00 0.00 H new ATOM 984 N SER A 66 1.882 11.637 3.163 1.00 0.00 N ATOM 985 CA SER A 66 2.937 10.665 3.394 1.00 0.00 C ATOM 986 C SER A 66 2.400 9.497 4.224 1.00 0.00 C ATOM 987 O SER A 66 2.623 8.336 3.886 1.00 0.00 O ATOM 988 CB SER A 66 4.135 11.308 4.096 1.00 0.00 C ATOM 989 OG SER A 66 3.760 11.947 5.313 1.00 0.00 O ATOM 0 H SER A 66 2.146 12.605 3.349 1.00 0.00 H new ATOM 0 HA SER A 66 3.275 10.291 2.427 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.886 10.546 4.303 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.597 12.038 3.431 1.00 0.00 H new ATOM 0 HG SER A 66 3.829 12.919 5.207 1.00 0.00 H new ATOM 995 N GLY A 67 1.702 9.846 5.295 1.00 0.00 N ATOM 996 CA GLY A 67 1.131 8.842 6.176 1.00 0.00 C ATOM 997 C GLY A 67 0.250 7.864 5.395 1.00 0.00 C ATOM 998 O GLY A 67 0.233 6.669 5.688 1.00 0.00 O ATOM 0 H GLY A 67 1.519 10.810 5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 67 1.930 8.296 6.677 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.541 9.328 6.953 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.459 8.408 4.417 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.340 7.599 3.592 1.00 0.00 C ATOM 1004 C TYR A 68 -0.575 6.972 2.425 1.00 0.00 C ATOM 1005 O TYR A 68 -1.114 6.136 1.702 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.397 8.556 3.039 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.338 9.127 4.102 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -4.054 8.275 4.918 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.470 10.493 4.245 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.940 8.812 5.919 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.355 11.030 5.246 1.00 0.00 C ATOM 1012 CZ TYR A 68 -5.046 10.162 6.033 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.883 10.669 6.978 1.00 0.00 O ATOM 0 H TYR A 68 -0.441 9.399 4.177 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.776 6.788 4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.896 9.380 2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.989 8.032 2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.950 7.206 4.806 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.910 11.159 3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.507 8.157 6.564 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.467 12.097 5.369 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.935 10.049 7.736 1.00 0.00 H new ATOM 1023 N MET A 69 0.670 7.402 2.276 1.00 0.00 N ATOM 1024 CA MET A 69 1.514 6.893 1.209 1.00 0.00 C ATOM 1025 C MET A 69 2.267 5.638 1.655 1.00 0.00 C ATOM 1026 O MET A 69 2.168 4.591 1.018 1.00 0.00 O ATOM 1027 CB MET A 69 2.519 7.971 0.795 1.00 0.00 C ATOM 1028 CG MET A 69 1.836 9.075 -0.014 1.00 0.00 C ATOM 1029 SD MET A 69 2.969 9.734 -1.226 1.00 0.00 S ATOM 1030 CE MET A 69 2.643 8.629 -2.588 1.00 0.00 C ATOM 0 H MET A 69 1.114 8.097 2.876 1.00 0.00 H new ATOM 0 HA MET A 69 0.879 6.631 0.363 1.00 0.00 H new ATOM 0 HB2 MET A 69 2.984 8.400 1.683 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.317 7.522 0.203 1.00 0.00 H new ATOM 0 HG2 MET A 69 0.950 8.679 -0.510 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.500 9.870 0.652 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.510 8.600 -3.248 1.00 0.00 H new ATOM 0 HE2 MET A 69 2.445 7.628 -2.205 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.775 8.983 -3.144 1.00 0.00 H new ATOM 1040 N ASP A 70 3.002 5.785 2.747 1.00 0.00 N ATOM 1041 CA ASP A 70 3.771 4.676 3.287 1.00 0.00 C ATOM 1042 C ASP A 70 2.887 3.429 3.344 1.00 0.00 C ATOM 1043 O ASP A 70 3.265 2.372 2.840 1.00 0.00 O ATOM 1044 CB ASP A 70 4.253 4.980 4.707 1.00 0.00 C ATOM 1045 CG ASP A 70 5.179 3.924 5.314 1.00 0.00 C ATOM 1046 OD1 ASP A 70 4.866 2.726 5.139 1.00 0.00 O ATOM 1047 OD2 ASP A 70 6.178 4.338 5.941 1.00 0.00 O ATOM 0 H ASP A 70 3.082 6.655 3.273 1.00 0.00 H new ATOM 0 HA ASP A 70 4.634 4.517 2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.773 5.938 4.701 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.383 5.094 5.354 1.00 0.00 H new ATOM 1052 N ARG A 71 1.727 3.592 3.963 1.00 0.00 N ATOM 1053 CA ARG A 71 0.787 2.492 4.093 1.00 0.00 C ATOM 1054 C ARG A 71 0.408 1.952 2.712 1.00 0.00 C ATOM 1055 O ARG A 71 0.421 0.743 2.490 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.481 2.935 4.825 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.408 1.746 5.086 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.762 0.748 6.049 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.809 -0.004 6.776 1.00 0.00 N ATOM 1060 CZ ARG A 71 -1.556 -0.965 7.675 1.00 0.00 C ATOM 1061 NH1 ARG A 71 -0.290 -1.297 7.962 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -2.569 -1.594 8.286 1.00 0.00 N ATOM 0 H ARG A 71 1.417 4.470 4.380 1.00 0.00 H new ATOM 0 HA ARG A 71 1.273 1.707 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.213 3.406 5.771 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.004 3.685 4.232 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.351 2.100 5.502 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -1.642 1.249 4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.124 0.058 5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.123 1.275 6.757 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.784 0.223 6.581 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.481 -0.818 7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.097 -2.028 8.646 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.533 -1.341 8.067 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.377 -2.326 8.970 1.00 0.00 H new ATOM 1076 N ALA A 72 0.079 2.876 1.821 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.303 2.507 0.468 1.00 0.00 C ATOM 1078 C ALA A 72 0.847 1.743 -0.192 1.00 0.00 C ATOM 1079 O ALA A 72 0.666 0.613 -0.644 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.691 3.764 -0.313 1.00 0.00 C ATOM 0 H ALA A 72 0.069 3.878 2.009 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.172 1.849 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.978 3.488 -1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.530 4.254 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.158 4.447 -0.349 1.00 0.00 H new ATOM 1086 N GLU A 73 2.003 2.389 -0.225 1.00 0.00 N ATOM 1087 CA GLU A 73 3.181 1.784 -0.822 1.00 0.00 C ATOM 1088 C GLU A 73 3.341 0.342 -0.336 1.00 0.00 C ATOM 1089 O GLU A 73 3.280 -0.595 -1.130 1.00 0.00 O ATOM 1090 CB GLU A 73 4.434 2.607 -0.517 1.00 0.00 C ATOM 1091 CG GLU A 73 4.717 3.610 -1.638 1.00 0.00 C ATOM 1092 CD GLU A 73 6.184 3.553 -2.067 1.00 0.00 C ATOM 1093 OE1 GLU A 73 7.040 3.852 -1.206 1.00 0.00 O ATOM 1094 OE2 GLU A 73 6.417 3.212 -3.247 1.00 0.00 O ATOM 0 H GLU A 73 2.149 3.325 0.152 1.00 0.00 H new ATOM 0 HA GLU A 73 3.050 1.770 -1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.304 3.137 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.289 1.942 -0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.076 3.396 -2.493 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.472 4.617 -1.300 1.00 0.00 H new ATOM 1101 N ASN A 74 3.543 0.209 0.967 1.00 0.00 N ATOM 1102 CA ASN A 74 3.712 -1.103 1.568 1.00 0.00 C ATOM 1103 C ASN A 74 2.738 -2.087 0.918 1.00 0.00 C ATOM 1104 O ASN A 74 3.114 -3.210 0.584 1.00 0.00 O ATOM 1105 CB ASN A 74 3.413 -1.064 3.068 1.00 0.00 C ATOM 1106 CG ASN A 74 4.685 -1.297 3.887 1.00 0.00 C ATOM 1107 OD1 ASN A 74 5.472 -2.189 3.618 1.00 0.00 O ATOM 1108 ND2 ASN A 74 4.840 -0.448 4.898 1.00 0.00 N ATOM 0 H ASN A 74 3.593 0.988 1.623 1.00 0.00 H new ATOM 0 HA ASN A 74 4.745 -1.414 1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 74 2.978 -0.100 3.331 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.673 -1.825 3.315 1.00 0.00 H new ATOM 0 HD21 ASN A 74 5.657 -0.521 5.504 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.142 0.276 5.067 1.00 0.00 H new ATOM 1115 N ILE A 75 1.505 -1.630 0.756 1.00 0.00 N ATOM 1116 CA ILE A 75 0.473 -2.456 0.151 1.00 0.00 C ATOM 1117 C ILE A 75 0.806 -2.679 -1.325 1.00 0.00 C ATOM 1118 O ILE A 75 1.042 -3.809 -1.748 1.00 0.00 O ATOM 1119 CB ILE A 75 -0.909 -1.844 0.385 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.358 -2.039 1.835 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -1.930 -2.398 -0.611 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.650 -1.270 2.117 1.00 0.00 C ATOM 0 H ILE A 75 1.197 -0.698 1.033 1.00 0.00 H new ATOM 0 HA ILE A 75 0.444 -3.438 0.624 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.840 -0.770 0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.512 -3.100 2.032 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.573 -1.699 2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -2.904 -1.947 -0.423 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.612 -2.163 -1.627 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.003 -3.479 -0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -2.947 -1.426 3.154 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.486 -0.207 1.942 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.439 -1.629 1.456 1.00 0.00 H new ATOM 1134 N LYS A 76 0.813 -1.583 -2.070 1.00 0.00 N ATOM 1135 CA LYS A 76 1.112 -1.644 -3.490 1.00 0.00 C ATOM 1136 C LYS A 76 2.247 -2.643 -3.725 1.00 0.00 C ATOM 1137 O LYS A 76 2.127 -3.539 -4.560 1.00 0.00 O ATOM 1138 CB LYS A 76 1.402 -0.245 -4.038 1.00 0.00 C ATOM 1139 CG LYS A 76 0.207 0.292 -4.829 1.00 0.00 C ATOM 1140 CD LYS A 76 0.599 0.596 -6.276 1.00 0.00 C ATOM 1141 CE LYS A 76 1.375 1.911 -6.369 1.00 0.00 C ATOM 1142 NZ LYS A 76 1.332 2.441 -7.751 1.00 0.00 N ATOM 0 H LYS A 76 0.616 -0.647 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 76 0.247 -2.006 -4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.632 0.432 -3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.283 -0.277 -4.679 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.602 -0.439 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.172 1.197 -4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.207 -0.218 -6.670 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.297 0.654 -6.895 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.950 2.641 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.410 1.752 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.863 3.334 -7.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.758 1.750 -8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.344 2.612 -8.027 1.00 0.00 H new ATOM 1156 N LYS A 77 3.322 -2.457 -2.973 1.00 0.00 N ATOM 1157 CA LYS A 77 4.477 -3.330 -3.089 1.00 0.00 C ATOM 1158 C LYS A 77 4.027 -4.785 -2.944 1.00 0.00 C ATOM 1159 O LYS A 77 4.430 -5.645 -3.726 1.00 0.00 O ATOM 1160 CB LYS A 77 5.562 -2.919 -2.092 1.00 0.00 C ATOM 1161 CG LYS A 77 6.489 -1.862 -2.695 1.00 0.00 C ATOM 1162 CD LYS A 77 5.852 -0.472 -2.630 1.00 0.00 C ATOM 1163 CE LYS A 77 4.806 -0.296 -3.732 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.176 0.826 -4.623 1.00 0.00 N ATOM 0 H LYS A 77 3.417 -1.714 -2.281 1.00 0.00 H new ATOM 0 HA LYS A 77 4.931 -3.233 -4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.099 -2.528 -1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.143 -3.794 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.438 -1.857 -2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.711 -2.116 -3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.386 -0.327 -1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.624 0.291 -2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.721 -1.215 -4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.829 -0.108 -3.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.337 1.142 -5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.545 1.614 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 5.907 0.511 -5.293 1.00 0.00 H new ATOM 1178 N TYR A 78 3.198 -5.017 -1.937 1.00 0.00 N ATOM 1179 CA TYR A 78 2.688 -6.353 -1.678 1.00 0.00 C ATOM 1180 C TYR A 78 1.722 -6.794 -2.779 1.00 0.00 C ATOM 1181 O TYR A 78 1.722 -7.956 -3.182 1.00 0.00 O ATOM 1182 CB TYR A 78 1.928 -6.266 -0.354 1.00 0.00 C ATOM 1183 CG TYR A 78 0.673 -7.139 -0.298 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.767 -8.497 -0.525 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.553 -6.568 -0.021 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.415 -9.319 -0.472 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -1.734 -7.390 0.031 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.607 -8.725 -0.197 1.00 0.00 C ATOM 1189 OH TYR A 78 -2.722 -9.501 -0.147 1.00 0.00 O ATOM 0 H TYR A 78 2.866 -4.302 -1.290 1.00 0.00 H new ATOM 0 HA TYR A 78 3.504 -7.075 -1.644 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.596 -6.556 0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.645 -5.228 -0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.726 -8.943 -0.742 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.626 -5.505 0.157 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.356 -10.383 -0.647 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -2.699 -6.956 0.246 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.500 -8.943 0.060 1.00 0.00 H new ATOM 1199 N LEU A 79 0.921 -5.842 -3.236 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.048 -6.118 -4.282 1.00 0.00 C ATOM 1201 C LEU A 79 0.690 -6.479 -5.573 1.00 0.00 C ATOM 1202 O LEU A 79 0.081 -6.962 -6.526 1.00 0.00 O ATOM 1203 CB LEU A 79 -1.019 -4.945 -4.436 1.00 0.00 C ATOM 1204 CG LEU A 79 -1.736 -4.496 -3.162 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.568 -3.237 -3.415 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.578 -5.632 -2.578 1.00 0.00 C ATOM 0 H LEU A 79 0.924 -4.879 -2.901 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.663 -6.978 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.469 -4.094 -4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.772 -5.217 -5.176 1.00 0.00 H new ATOM 0 HG LEU A 79 -0.982 -4.239 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.067 -2.939 -2.493 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -1.915 -2.431 -3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.315 -3.442 -4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.077 -5.287 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.325 -5.944 -3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -1.932 -6.476 -2.336 1.00 0.00 H new