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+ 166:sc= -0.0343 (180deg=-0.222) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 1.04 F(o=-3.2!,f=1) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.649 USER MOD Single : A 17 LYS NZ :NH3+ -147:sc= 1.2 (180deg=0.481) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.088 -4.436 -4.259 1.00 0.00 N ATOM 83 CA GLU B 6 6.764 -5.318 -3.194 1.00 0.00 C ATOM 84 C GLU B 6 5.276 -5.536 -3.234 1.00 0.00 C ATOM 85 O GLU B 6 4.554 -4.755 -3.860 1.00 0.00 O ATOM 86 CB GLU B 6 7.138 -4.614 -1.884 1.00 0.00 C ATOM 87 CG GLU B 6 7.189 -5.477 -0.638 1.00 0.00 C ATOM 88 CD GLU B 6 7.738 -4.712 0.545 1.00 0.00 C ATOM 89 OE1 GLU B 6 6.958 -4.075 1.292 1.00 0.00 O ATOM 90 OE2 GLU B 6 8.978 -4.747 0.751 1.00 0.00 O ATOM 0 HA GLU B 6 7.290 -6.269 -3.273 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.114 -4.147 -2.015 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.421 -3.811 -1.713 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.188 -5.840 -0.405 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.810 -6.353 -0.826 1.00 0.00 H new ATOM 97 N VAL B 7 4.837 -6.545 -2.577 1.00 0.00 N ATOM 98 CA VAL B 7 3.442 -6.871 -2.471 1.00 0.00 C ATOM 99 C VAL B 7 3.176 -7.333 -1.055 1.00 0.00 C ATOM 100 O VAL B 7 3.925 -8.160 -0.510 1.00 0.00 O ATOM 101 CB VAL B 7 2.976 -7.934 -3.540 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.798 -9.205 -3.480 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.486 -8.258 -3.403 1.00 0.00 C ATOM 0 H VAL B 7 5.447 -7.193 -2.079 1.00 0.00 H new ATOM 0 HA VAL B 7 2.851 -5.982 -2.689 1.00 0.00 H new ATOM 0 HB VAL B 7 3.140 -7.478 -4.516 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.440 -9.906 -4.234 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.845 -8.970 -3.671 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.701 -9.655 -2.492 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.203 -8.993 -4.156 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.291 -8.662 -2.410 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.901 -7.349 -3.546 1.00 0.00 H new ATOM 113 N ILE B 8 2.188 -6.749 -0.438 1.00 0.00 N ATOM 114 CA ILE B 8 1.852 -7.055 0.931 1.00 0.00 C ATOM 115 C ILE B 8 0.371 -7.305 1.035 1.00 0.00 C ATOM 116 O ILE B 8 -0.376 -6.991 0.107 1.00 0.00 O ATOM 117 CB ILE B 8 2.257 -5.929 1.963 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.470 -4.589 1.780 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.758 -5.678 1.955 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.748 -3.819 0.504 1.00 0.00 C ATOM 0 H ILE B 8 1.589 -6.045 -0.868 1.00 0.00 H new ATOM 0 HA ILE B 8 2.429 -7.941 1.196 1.00 0.00 H new ATOM 0 HB ILE B 8 1.971 -6.318 2.940 1.00 0.00 H new ATOM 0 HG12 ILE B 8 0.403 -4.810 1.822 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.695 -3.941 2.627 1.00 0.00 H new ATOM 0 HG21 ILE B 8 4.000 -4.898 2.677 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.282 -6.596 2.223 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.069 -5.361 0.960 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.146 -2.910 0.489 1.00 0.00 H new ATOM 0 HD12 ILE B 8 2.805 -3.555 0.461 1.00 0.00 H new ATOM 0 HD13 ILE B 8 1.493 -4.437 -0.357 1.00 0.00 H new ATOM 132 N LYS B 9 -0.050 -7.882 2.126 1.00 0.00 N ATOM 133 CA LYS B 9 -1.451 -8.108 2.358 1.00 0.00 C ATOM 134 C LYS B 9 -1.833 -7.521 3.714 1.00 0.00 C ATOM 135 O LYS B 9 -1.668 -8.159 4.766 1.00 0.00 O ATOM 136 CB LYS B 9 -1.790 -9.608 2.244 1.00 0.00 C ATOM 137 CG LYS B 9 -3.278 -9.937 2.332 1.00 0.00 C ATOM 138 CD LYS B 9 -3.557 -11.396 1.995 1.00 0.00 C ATOM 139 CE LYS B 9 -2.941 -12.357 3.000 1.00 0.00 C ATOM 140 NZ LYS B 9 -3.116 -13.764 2.586 1.00 0.00 N ATOM 0 H LYS B 9 0.562 -8.207 2.875 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.041 -7.603 1.593 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.405 -9.982 1.295 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.266 -10.145 3.034 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.639 -9.721 3.338 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.833 -9.294 1.649 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -4.634 -11.557 1.958 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -3.167 -11.616 1.001 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -1.879 -12.139 3.109 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -3.399 -12.205 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -2.684 -14.391 3.295 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.130 -13.979 2.506 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -2.657 -13.915 1.665 1.00 0.00 H new ATOM 154 N LEU B 10 -2.234 -6.274 3.685 1.00 0.00 N ATOM 155 CA LEU B 10 -2.618 -5.519 4.874 1.00 0.00 C ATOM 156 C LEU B 10 -4.028 -5.068 4.762 1.00 0.00 C ATOM 157 O LEU B 10 -4.664 -5.248 3.726 1.00 0.00 O ATOM 158 CB LEU B 10 -1.705 -4.302 5.129 1.00 0.00 C ATOM 159 CG LEU B 10 -0.404 -4.540 5.910 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.494 -5.548 5.239 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.350 -3.248 6.105 1.00 0.00 C ATOM 0 H LEU B 10 -2.307 -5.736 2.822 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.507 -6.193 5.723 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.443 -3.871 4.163 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.287 -3.552 5.666 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.696 -4.943 6.880 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.400 -5.680 5.831 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.027 -6.502 5.156 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.760 -5.192 4.244 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.267 -3.442 6.661 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.598 -2.821 5.133 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.270 -2.546 6.662 1.00 0.00 H new ATOM 173 N CYS B 11 -4.514 -4.465 5.802 1.00 0.00 N ATOM 174 CA CYS B 11 -5.892 -4.032 5.835 1.00 0.00 C ATOM 175 C CYS B 11 -6.019 -2.837 6.762 1.00 0.00 C ATOM 176 O CYS B 11 -5.096 -2.559 7.548 1.00 0.00 O ATOM 177 CB CYS B 11 -6.760 -5.133 6.416 1.00 0.00 C ATOM 178 SG CYS B 11 -6.659 -6.799 5.643 1.00 0.00 S ATOM 0 H CYS B 11 -3.981 -4.257 6.647 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.204 -3.783 4.820 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.508 -5.237 7.471 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.798 -4.803 6.367 1.00 0.00 H new ATOM 183 N GLY B 12 -7.132 -2.128 6.625 1.00 0.00 N ATOM 184 CA GLY B 12 -7.531 -1.040 7.512 1.00 0.00 C ATOM 185 C GLY B 12 -6.454 -0.058 7.860 1.00 0.00 C ATOM 186 O GLY B 12 -5.828 0.550 6.991 1.00 0.00 O ATOM 0 H GLY B 12 -7.801 -2.297 5.874 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.354 -0.499 7.046 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.916 -1.472 8.436 1.00 0.00 H new ATOM 190 N ARG B 13 -6.229 0.056 9.139 1.00 0.00 N ATOM 191 CA ARG B 13 -5.261 0.969 9.710 1.00 0.00 C ATOM 192 C ARG B 13 -3.860 0.621 9.252 1.00 0.00 C ATOM 193 O ARG B 13 -3.095 1.503 8.909 1.00 0.00 O ATOM 194 CB ARG B 13 -5.327 0.920 11.237 1.00 0.00 C ATOM 195 CG ARG B 13 -4.357 1.853 11.948 1.00 0.00 C ATOM 196 CD ARG B 13 -4.365 1.607 13.444 1.00 0.00 C ATOM 197 NE ARG B 13 -3.961 0.232 13.755 1.00 0.00 N ATOM 198 CZ ARG B 13 -3.888 -0.321 14.960 1.00 0.00 C ATOM 199 NH1 ARG B 13 -4.153 0.386 16.053 1.00 0.00 N ATOM 200 NH2 ARG B 13 -3.531 -1.591 15.053 1.00 0.00 N ATOM 0 H ARG B 13 -6.725 -0.497 9.838 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.502 1.976 9.369 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -6.342 1.166 11.551 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -5.131 -0.102 11.563 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.351 1.704 11.557 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -4.628 2.889 11.745 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.689 2.308 13.935 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -5.362 1.795 13.841 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.710 -0.361 12.964 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -4.417 1.368 15.974 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -4.093 -0.053 16.972 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.319 -2.124 14.210 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -3.468 -2.037 15.968 1.00 0.00 H new ATOM 214 N GLU B 14 -3.551 -0.671 9.163 1.00 0.00 N ATOM 215 CA GLU B 14 -2.212 -1.105 8.829 1.00 0.00 C ATOM 216 C GLU B 14 -1.925 -0.775 7.395 1.00 0.00 C ATOM 217 O GLU B 14 -0.791 -0.442 7.034 1.00 0.00 O ATOM 218 CB GLU B 14 -2.036 -2.612 9.081 1.00 0.00 C ATOM 219 CG GLU B 14 -1.916 -3.024 10.552 1.00 0.00 C ATOM 220 CD GLU B 14 -3.077 -2.590 11.411 1.00 0.00 C ATOM 221 OE1 GLU B 14 -4.148 -3.222 11.351 1.00 0.00 O ATOM 222 OE2 GLU B 14 -2.936 -1.612 12.151 1.00 0.00 O ATOM 0 H GLU B 14 -4.215 -1.429 9.319 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.504 -0.580 9.471 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.884 -3.138 8.642 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.144 -2.949 8.553 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.823 -4.109 10.608 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -0.998 -2.603 10.962 1.00 0.00 H new ATOM 229 N LEU B 15 -2.968 -0.810 6.602 1.00 0.00 N ATOM 230 CA LEU B 15 -2.883 -0.521 5.198 1.00 0.00 C ATOM 231 C LEU B 15 -2.562 0.955 5.020 1.00 0.00 C ATOM 232 O LEU B 15 -1.681 1.321 4.255 1.00 0.00 O ATOM 233 CB LEU B 15 -4.240 -0.789 4.577 1.00 0.00 C ATOM 234 CG LEU B 15 -4.268 -1.016 3.094 1.00 0.00 C ATOM 235 CD1 LEU B 15 -3.638 -2.343 2.804 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.679 -0.982 2.581 1.00 0.00 C ATOM 0 H LEU B 15 -3.909 -1.043 6.920 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.113 -1.135 4.731 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.670 -1.664 5.064 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.891 0.055 4.805 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.712 -0.225 2.591 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.650 -2.524 1.729 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.608 -2.342 3.160 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.197 -3.130 3.311 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.679 -1.149 1.504 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.262 -1.763 3.069 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.122 -0.010 2.798 1.00 0.00 H new ATOM 248 N VAL B 16 -3.219 1.778 5.823 1.00 0.00 N ATOM 249 CA VAL B 16 -3.032 3.224 5.796 1.00 0.00 C ATOM 250 C VAL B 16 -1.666 3.570 6.362 1.00 0.00 C ATOM 251 O VAL B 16 -0.992 4.465 5.873 1.00 0.00 O ATOM 252 CB VAL B 16 -4.160 3.951 6.589 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.933 5.454 6.646 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.516 3.656 5.966 1.00 0.00 C ATOM 0 H VAL B 16 -3.899 1.463 6.514 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.087 3.566 4.762 1.00 0.00 H new ATOM 0 HB VAL B 16 -4.138 3.571 7.610 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.741 5.923 7.207 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.982 5.660 7.138 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.913 5.858 5.634 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.295 4.170 6.530 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.525 4.004 4.933 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.701 2.582 5.988 1.00 0.00 H new ATOM 264 N ARG B 17 -1.254 2.826 7.366 1.00 0.00 N ATOM 265 CA ARG B 17 0.064 2.974 7.951 1.00 0.00 C ATOM 266 C ARG B 17 1.139 2.732 6.910 1.00 0.00 C ATOM 267 O ARG B 17 2.106 3.493 6.815 1.00 0.00 O ATOM 268 CB ARG B 17 0.242 2.046 9.153 1.00 0.00 C ATOM 269 CG ARG B 17 -0.603 2.408 10.357 1.00 0.00 C ATOM 270 CD ARG B 17 -0.233 3.763 10.918 1.00 0.00 C ATOM 271 NE ARG B 17 -1.066 4.116 12.065 1.00 0.00 N ATOM 272 CZ ARG B 17 -0.608 4.358 13.302 1.00 0.00 C ATOM 273 NH1 ARG B 17 0.708 4.341 13.547 1.00 0.00 N ATOM 274 NH2 ARG B 17 -1.462 4.636 14.290 1.00 0.00 N ATOM 0 H ARG B 17 -1.823 2.100 7.801 1.00 0.00 H new ATOM 0 HA ARG B 17 0.163 3.999 8.310 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.001 1.028 8.849 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.292 2.050 9.447 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -1.656 2.407 10.075 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -0.479 1.649 11.129 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.815 3.760 11.216 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.341 4.521 10.142 1.00 0.00 H new ATOM 0 HE ARG B 17 -2.072 4.184 11.914 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.365 4.144 12.792 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.054 4.525 14.489 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.465 4.665 14.105 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.112 4.820 15.230 1.00 0.00 H new ATOM 288 N ALA B 18 0.940 1.710 6.106 1.00 0.00 N ATOM 289 CA ALA B 18 1.860 1.389 5.028 1.00 0.00 C ATOM 290 C ALA B 18 1.866 2.521 4.008 1.00 0.00 C ATOM 291 O ALA B 18 2.928 2.969 3.579 1.00 0.00 O ATOM 292 CB ALA B 18 1.487 0.069 4.369 1.00 0.00 C ATOM 0 H ALA B 18 0.142 1.079 6.177 1.00 0.00 H new ATOM 0 HA ALA B 18 2.862 1.278 5.441 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.191 -0.148 3.566 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.523 -0.730 5.109 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.479 0.139 3.959 1.00 0.00 H new ATOM 298 N GLN B 19 0.664 2.991 3.671 1.00 0.00 N ATOM 299 CA GLN B 19 0.445 4.113 2.751 1.00 0.00 C ATOM 300 C GLN B 19 1.213 5.350 3.198 1.00 0.00 C ATOM 301 O GLN B 19 2.061 5.854 2.480 1.00 0.00 O ATOM 302 CB GLN B 19 -1.045 4.437 2.694 1.00 0.00 C ATOM 303 CG GLN B 19 -1.851 3.366 2.024 1.00 0.00 C ATOM 304 CD GLN B 19 -3.311 3.674 1.864 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.918 4.405 2.651 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.889 3.103 0.847 1.00 0.00 N ATOM 0 H GLN B 19 -0.203 2.596 4.036 1.00 0.00 H new ATOM 0 HA GLN B 19 0.806 3.823 1.764 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.418 4.585 3.707 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.187 5.378 2.162 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.426 3.176 1.039 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.751 2.445 2.598 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.348 2.506 0.222 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.883 3.253 0.675 1.00 0.00 H new ATOM 315 N ILE B 20 0.908 5.810 4.397 1.00 0.00 N ATOM 316 CA ILE B 20 1.562 6.975 5.026 1.00 0.00 C ATOM 317 C ILE B 20 3.096 6.811 5.049 1.00 0.00 C ATOM 318 O ILE B 20 3.853 7.780 4.829 1.00 0.00 O ATOM 319 CB ILE B 20 1.024 7.189 6.478 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.471 7.534 6.444 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.810 8.271 7.222 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.103 7.678 7.813 1.00 0.00 C ATOM 0 H ILE B 20 0.188 5.387 4.983 1.00 0.00 H new ATOM 0 HA ILE B 20 1.322 7.853 4.426 1.00 0.00 H new ATOM 0 HB ILE B 20 1.161 6.256 7.024 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.606 8.465 5.894 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -1.000 6.758 5.891 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.405 8.389 8.227 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.859 7.980 7.285 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.727 9.215 6.684 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.160 7.922 7.702 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -1.002 6.741 8.361 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.602 8.475 8.363 1.00 0.00 H new ATOM 334 N ALA B 21 3.544 5.587 5.258 1.00 0.00 N ATOM 335 CA ALA B 21 4.960 5.282 5.303 1.00 0.00 C ATOM 336 C ALA B 21 5.610 5.437 3.926 1.00 0.00 C ATOM 337 O ALA B 21 6.797 5.714 3.829 1.00 0.00 O ATOM 338 CB ALA B 21 5.185 3.888 5.855 1.00 0.00 C ATOM 0 H ALA B 21 2.938 4.779 5.401 1.00 0.00 H new ATOM 0 HA ALA B 21 5.437 5.999 5.971 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.254 3.675 5.882 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.777 3.826 6.864 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.686 3.159 5.217 1.00 0.00 H new ATOM 344 N ILE B 22 4.830 5.266 2.887 1.00 0.00 N ATOM 345 CA ILE B 22 5.305 5.427 1.517 1.00 0.00 C ATOM 346 C ILE B 22 5.148 6.890 1.084 1.00 0.00 C ATOM 347 O ILE B 22 5.948 7.417 0.313 1.00 0.00 O ATOM 348 CB ILE B 22 4.492 4.533 0.543 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.568 3.065 0.958 1.00 0.00 C ATOM 350 CG2 ILE B 22 4.991 4.699 -0.885 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.639 2.168 0.169 1.00 0.00 C ATOM 0 H ILE B 22 3.845 5.011 2.958 1.00 0.00 H new ATOM 0 HA ILE B 22 6.354 5.132 1.485 1.00 0.00 H new ATOM 0 HB ILE B 22 3.451 4.852 0.588 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.592 2.713 0.835 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.328 2.982 2.018 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.407 4.063 -1.551 1.00 0.00 H new ATOM 0 HG22 ILE B 22 4.882 5.740 -1.190 1.00 0.00 H new ATOM 0 HG23 ILE B 22 6.041 4.413 -0.939 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.745 1.140 0.516 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.609 2.495 0.312 1.00 0.00 H new ATOM 0 HD13 ILE B 22 3.893 2.222 -0.890 1.00 0.00 H new ATOM 525 N ALA A 5 -11.206 -0.074 -3.473 1.00 0.00 N ATOM 526 CA ALA A 5 -10.734 -1.244 -4.176 1.00 0.00 C ATOM 527 C ALA A 5 -9.445 -1.717 -3.563 1.00 0.00 C ATOM 528 O ALA A 5 -9.350 -2.855 -3.166 1.00 0.00 O ATOM 529 CB ALA A 5 -10.551 -0.961 -5.662 1.00 0.00 C ATOM 0 HA ALA A 5 -11.484 -2.029 -4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.195 -1.861 -6.163 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.504 -0.658 -6.095 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.822 -0.161 -5.793 1.00 0.00 H new ATOM 535 N LEU A 6 -8.484 -0.808 -3.427 1.00 0.00 N ATOM 536 CA LEU A 6 -7.187 -1.118 -2.827 1.00 0.00 C ATOM 537 C LEU A 6 -7.372 -1.677 -1.418 1.00 0.00 C ATOM 538 O LEU A 6 -6.737 -2.659 -1.054 1.00 0.00 O ATOM 539 CB LEU A 6 -6.305 0.145 -2.783 1.00 0.00 C ATOM 540 CG LEU A 6 -4.892 -0.015 -2.202 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.065 -0.945 -3.058 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.208 1.335 -2.067 1.00 0.00 C ATOM 0 H LEU A 6 -8.580 0.162 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.693 -1.872 -3.440 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.213 0.530 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.828 0.904 -2.201 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.982 -0.453 -1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.068 -1.044 -2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.542 -1.924 -3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.987 -0.538 -4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.209 1.197 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.133 1.805 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.791 1.973 -1.403 1.00 0.00 H new ATOM 554 N ALA A 7 -8.277 -1.065 -0.652 1.00 0.00 N ATOM 555 CA ALA A 7 -8.566 -1.500 0.709 1.00 0.00 C ATOM 556 C ALA A 7 -9.019 -2.956 0.733 1.00 0.00 C ATOM 557 O ALA A 7 -8.429 -3.799 1.436 1.00 0.00 O ATOM 558 CB ALA A 7 -9.616 -0.598 1.348 1.00 0.00 C ATOM 0 H ALA A 7 -8.825 -0.260 -0.958 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.647 -1.425 1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.819 -0.938 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.247 0.427 1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.534 -0.637 0.762 1.00 0.00 H new ATOM 564 N ASN A 8 -10.029 -3.256 -0.058 1.00 0.00 N ATOM 565 CA ASN A 8 -10.558 -4.609 -0.140 1.00 0.00 C ATOM 566 C ASN A 8 -9.537 -5.546 -0.748 1.00 0.00 C ATOM 567 O ASN A 8 -9.123 -6.498 -0.118 1.00 0.00 O ATOM 568 CB ASN A 8 -11.874 -4.670 -0.944 1.00 0.00 C ATOM 569 CG ASN A 8 -13.070 -4.050 -0.230 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.801 -4.729 0.503 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.294 -2.787 -0.438 1.00 0.00 N ATOM 0 H ASN A 8 -10.504 -2.581 -0.657 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.776 -4.928 0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.729 -4.160 -1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.100 -5.712 -1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.089 -2.330 0.008 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.674 -2.253 -1.047 1.00 0.00 H new ATOM 578 N LYS A 9 -9.072 -5.216 -1.929 1.00 0.00 N ATOM 579 CA LYS A 9 -8.149 -6.054 -2.691 1.00 0.00 C ATOM 580 C LYS A 9 -6.904 -6.421 -1.918 1.00 0.00 C ATOM 581 O LYS A 9 -6.525 -7.580 -1.899 1.00 0.00 O ATOM 582 CB LYS A 9 -7.789 -5.398 -4.021 1.00 0.00 C ATOM 583 CG LYS A 9 -8.950 -5.329 -5.003 1.00 0.00 C ATOM 584 CD LYS A 9 -8.555 -4.680 -6.320 1.00 0.00 C ATOM 585 CE LYS A 9 -7.577 -5.538 -7.115 1.00 0.00 C ATOM 586 NZ LYS A 9 -8.166 -6.832 -7.522 1.00 0.00 N ATOM 0 H LYS A 9 -9.322 -4.348 -2.403 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.675 -6.988 -2.890 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.425 -4.388 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.970 -5.952 -4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.322 -6.336 -5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.769 -4.767 -4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.449 -4.502 -6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.105 -3.707 -6.123 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.257 -4.992 -8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.686 -5.720 -6.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.566 -7.274 -8.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.229 -7.460 -6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.118 -6.674 -7.910 1.00 0.00 H new ATOM 600 N CYS A 10 -6.311 -5.470 -1.246 1.00 0.00 N ATOM 601 CA CYS A 10 -5.093 -5.727 -0.499 1.00 0.00 C ATOM 602 C CYS A 10 -5.403 -6.535 0.756 1.00 0.00 C ATOM 603 O CYS A 10 -4.567 -7.291 1.231 1.00 0.00 O ATOM 604 CB CYS A 10 -4.409 -4.416 -0.134 1.00 0.00 C ATOM 605 SG CYS A 10 -2.678 -4.586 0.385 1.00 0.00 S ATOM 0 H CYS A 10 -6.646 -4.508 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.415 -6.307 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.453 -3.747 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.971 -3.940 0.670 1.00 0.00 H new ATOM 610 N CYS A 11 -6.615 -6.405 1.266 1.00 0.00 N ATOM 611 CA CYS A 11 -6.998 -7.152 2.437 1.00 0.00 C ATOM 612 C CYS A 11 -7.275 -8.621 2.073 1.00 0.00 C ATOM 613 O CYS A 11 -6.990 -9.536 2.860 1.00 0.00 O ATOM 614 CB CYS A 11 -8.230 -6.537 3.094 1.00 0.00 C ATOM 615 SG CYS A 11 -8.486 -7.089 4.811 1.00 0.00 S ATOM 0 H CYS A 11 -7.340 -5.795 0.888 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.171 -7.114 3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.136 -5.451 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.111 -6.789 2.504 1.00 0.00 H new ATOM 620 N HIS A 12 -7.821 -8.853 0.881 1.00 0.00 N ATOM 621 CA HIS A 12 -8.136 -10.216 0.451 1.00 0.00 C ATOM 622 C HIS A 12 -6.949 -10.866 -0.193 1.00 0.00 C ATOM 623 O HIS A 12 -6.462 -11.905 0.249 1.00 0.00 O ATOM 624 CB HIS A 12 -9.304 -10.253 -0.558 1.00 0.00 C ATOM 625 CG HIS A 12 -10.620 -9.806 -0.020 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.015 -8.582 0.278 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.689 -10.628 0.251 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.323 -8.596 0.743 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.688 -9.865 0.704 1.00 0.00 N flip ATOM 0 H HIS A 12 -8.052 -8.127 0.203 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.422 -10.757 1.353 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.046 -9.626 -1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.409 -11.272 -0.931 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.441 -7.745 0.180 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.716 -11.700 0.121 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.914 -7.752 1.067 1.00 0.00 H new ATOM 637 N VAL A 13 -6.483 -10.243 -1.222 1.00 0.00 N ATOM 638 CA VAL A 13 -5.484 -10.808 -2.062 1.00 0.00 C ATOM 639 C VAL A 13 -4.108 -10.168 -1.824 1.00 0.00 C ATOM 640 O VAL A 13 -3.090 -10.855 -1.796 1.00 0.00 O ATOM 641 CB VAL A 13 -5.964 -10.681 -3.537 1.00 0.00 C ATOM 642 CG1 VAL A 13 -5.299 -9.587 -4.367 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.986 -12.003 -4.217 1.00 0.00 C ATOM 0 H VAL A 13 -6.790 -9.313 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.348 -11.863 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.991 -10.324 -3.462 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.712 -9.593 -5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.484 -8.617 -3.905 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.225 -9.768 -4.414 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.326 -11.878 -5.245 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.983 -12.429 -4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.665 -12.672 -3.689 1.00 0.00 H new ATOM 653 N GLY A 14 -4.097 -8.882 -1.622 1.00 0.00 N ATOM 654 CA GLY A 14 -2.872 -8.168 -1.400 1.00 0.00 C ATOM 655 C GLY A 14 -2.697 -7.073 -2.410 1.00 0.00 C ATOM 656 O GLY A 14 -3.468 -6.981 -3.366 1.00 0.00 O ATOM 0 H GLY A 14 -4.934 -8.300 -1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.871 -7.745 -0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.030 -8.858 -1.456 1.00 0.00 H new ATOM 660 N CYS A 15 -1.734 -6.238 -2.206 1.00 0.00 N ATOM 661 CA CYS A 15 -1.498 -5.141 -3.094 1.00 0.00 C ATOM 662 C CYS A 15 -0.033 -4.877 -3.219 1.00 0.00 C ATOM 663 O CYS A 15 0.759 -5.273 -2.358 1.00 0.00 O ATOM 664 CB CYS A 15 -2.195 -3.892 -2.584 1.00 0.00 C ATOM 665 SG CYS A 15 -1.692 -3.355 -0.897 1.00 0.00 S ATOM 0 H CYS A 15 -1.086 -6.294 -1.420 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.898 -5.402 -4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.003 -3.076 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.271 -4.067 -2.588 1.00 0.00 H new ATOM 670 N THR A 16 0.335 -4.229 -4.270 1.00 0.00 N ATOM 671 CA THR A 16 1.675 -3.882 -4.485 1.00 0.00 C ATOM 672 C THR A 16 1.972 -2.569 -3.810 1.00 0.00 C ATOM 673 O THR A 16 1.126 -1.691 -3.758 1.00 0.00 O ATOM 674 CB THR A 16 2.014 -3.835 -5.988 1.00 0.00 C ATOM 675 OG1 THR A 16 1.003 -3.099 -6.699 1.00 0.00 O ATOM 676 CG2 THR A 16 2.133 -5.240 -6.561 1.00 0.00 C ATOM 0 H THR A 16 -0.303 -3.927 -5.006 1.00 0.00 H new ATOM 0 HA THR A 16 2.309 -4.652 -4.046 1.00 0.00 H new ATOM 0 HB THR A 16 2.974 -3.333 -6.107 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.227 -3.073 -7.653 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.373 -5.181 -7.623 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.924 -5.780 -6.040 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.188 -5.767 -6.431 1.00 0.00 H new ATOM 684 N LYS A 17 3.160 -2.447 -3.296 1.00 0.00 N ATOM 685 CA LYS A 17 3.619 -1.243 -2.587 1.00 0.00 C ATOM 686 C LYS A 17 3.604 -0.082 -3.577 1.00 0.00 C ATOM 687 O LYS A 17 3.276 1.041 -3.225 1.00 0.00 O ATOM 688 CB LYS A 17 5.032 -1.503 -2.043 1.00 0.00 C ATOM 689 CG LYS A 17 5.376 -0.887 -0.710 1.00 0.00 C ATOM 690 CD LYS A 17 4.603 -1.553 0.412 1.00 0.00 C ATOM 691 CE LYS A 17 5.130 -1.138 1.768 1.00 0.00 C ATOM 692 NZ LYS A 17 6.546 -1.545 1.955 1.00 0.00 N ATOM 0 H LYS A 17 3.865 -3.182 -3.347 1.00 0.00 H new ATOM 0 HA LYS A 17 2.971 -0.997 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.172 -2.581 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.750 -1.141 -2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.446 -0.983 -0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.150 0.179 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.548 -1.291 0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.671 -2.636 0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.045 -0.057 1.876 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.516 -1.586 2.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.712 -1.774 2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.747 -2.382 1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.172 -0.765 1.670 1.00 0.00 H new ATOM 706 N ARG A 18 3.912 -0.400 -4.838 1.00 0.00 N ATOM 707 CA ARG A 18 3.793 0.539 -5.955 1.00 0.00 C ATOM 708 C ARG A 18 2.369 1.057 -6.097 1.00 0.00 C ATOM 709 O ARG A 18 2.156 2.196 -6.484 1.00 0.00 O ATOM 710 CB ARG A 18 4.195 -0.125 -7.273 1.00 0.00 C ATOM 711 CG ARG A 18 5.654 -0.001 -7.664 1.00 0.00 C ATOM 712 CD ARG A 18 6.034 1.463 -7.868 1.00 0.00 C ATOM 713 NE ARG A 18 5.109 2.169 -8.773 1.00 0.00 N ATOM 714 CZ ARG A 18 4.790 3.480 -8.686 1.00 0.00 C ATOM 715 NH1 ARG A 18 5.324 4.249 -7.723 1.00 0.00 N ATOM 716 NH2 ARG A 18 3.946 4.014 -9.565 1.00 0.00 N ATOM 0 H ARG A 18 4.253 -1.321 -5.113 1.00 0.00 H new ATOM 0 HA ARG A 18 4.463 1.371 -5.738 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.944 -1.184 -7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.588 0.302 -8.071 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.282 -0.441 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.839 -0.561 -8.580 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.048 1.969 -6.902 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.045 1.519 -8.272 1.00 0.00 H new ATOM 0 HE ARG A 18 4.677 1.627 -9.522 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.976 3.845 -7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.078 5.237 -7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.542 3.435 -10.301 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.703 5.003 -9.503 1.00 0.00 H new ATOM 730 N SER A 19 1.414 0.230 -5.745 1.00 0.00 N ATOM 731 CA SER A 19 0.028 0.561 -5.871 1.00 0.00 C ATOM 732 C SER A 19 -0.351 1.563 -4.803 1.00 0.00 C ATOM 733 O SER A 19 -0.927 2.603 -5.106 1.00 0.00 O ATOM 734 CB SER A 19 -0.840 -0.714 -5.802 1.00 0.00 C ATOM 735 OG SER A 19 -2.225 -0.433 -5.924 1.00 0.00 O ATOM 0 H SER A 19 1.586 -0.699 -5.360 1.00 0.00 H new ATOM 0 HA SER A 19 -0.153 1.019 -6.844 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.540 -1.398 -6.596 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.657 -1.224 -4.856 1.00 0.00 H new ATOM 0 HG SER A 19 -2.734 -1.269 -5.876 1.00 0.00 H new ATOM 741 N LEU A 20 0.042 1.306 -3.552 1.00 0.00 N ATOM 742 CA LEU A 20 -0.300 2.253 -2.493 1.00 0.00 C ATOM 743 C LEU A 20 0.475 3.529 -2.698 1.00 0.00 C ATOM 744 O LEU A 20 0.026 4.597 -2.327 1.00 0.00 O ATOM 745 CB LEU A 20 -0.107 1.747 -1.032 1.00 0.00 C ATOM 746 CG LEU A 20 -0.536 0.316 -0.669 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.521 -0.670 -1.040 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.828 0.197 0.804 1.00 0.00 C ATOM 0 H LEU A 20 0.574 0.487 -3.258 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.375 2.408 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.951 1.843 -0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.648 2.428 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.443 0.098 -1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.192 -1.674 -0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.703 -0.622 -2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.441 -0.435 -0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.129 -0.825 1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.067 0.448 1.374 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.633 0.881 1.072 1.00 0.00 H new ATOM 760 N ALA A 21 1.620 3.401 -3.334 1.00 0.00 N ATOM 761 CA ALA A 21 2.458 4.553 -3.670 1.00 0.00 C ATOM 762 C ALA A 21 1.788 5.419 -4.720 1.00 0.00 C ATOM 763 O ALA A 21 1.805 6.647 -4.636 1.00 0.00 O ATOM 764 CB ALA A 21 3.828 4.109 -4.163 1.00 0.00 C ATOM 0 H ALA A 21 2.002 2.505 -3.635 1.00 0.00 H new ATOM 0 HA ALA A 21 2.590 5.140 -2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.429 4.985 -4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.326 3.532 -3.384 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.712 3.491 -5.054 1.00 0.00 H new ATOM 770 N ARG A 22 1.170 4.764 -5.678 1.00 0.00 N ATOM 771 CA ARG A 22 0.501 5.418 -6.791 1.00 0.00 C ATOM 772 C ARG A 22 -0.724 6.194 -6.306 1.00 0.00 C ATOM 773 O ARG A 22 -1.123 7.192 -6.903 1.00 0.00 O ATOM 774 CB ARG A 22 0.094 4.361 -7.835 1.00 0.00 C ATOM 775 CG ARG A 22 -0.643 4.899 -9.050 1.00 0.00 C ATOM 776 CD ARG A 22 0.216 5.857 -9.865 1.00 0.00 C ATOM 777 NE ARG A 22 -0.490 6.327 -11.054 1.00 0.00 N ATOM 778 CZ ARG A 22 0.027 7.089 -12.026 1.00 0.00 C ATOM 779 NH1 ARG A 22 1.289 7.517 -11.965 1.00 0.00 N ATOM 780 NH2 ARG A 22 -0.724 7.414 -13.071 1.00 0.00 N ATOM 0 H ARG A 22 1.115 3.746 -5.710 1.00 0.00 H new ATOM 0 HA ARG A 22 1.187 6.130 -7.250 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.992 3.845 -8.174 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.536 3.617 -7.348 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.956 4.067 -9.681 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.549 5.411 -8.726 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.499 6.709 -9.247 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.139 5.358 -10.161 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.466 6.049 -11.153 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.875 7.264 -11.169 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.668 8.097 -12.714 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.687 7.084 -13.129 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.338 7.994 -13.816 1.00 0.00 H new