USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 276 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1.15) USER MOD Single : A 23 ASN : amide:sc= -0.442 X(o=-0.44,f=0) USER MOD Single : A 26 SER OG : rot 41:sc= -1.39! USER MOD Single : A 27 THR OG1 : rot 106:sc= -2.17 USER MOD Single : A 29 HIS : no HD1:sc= -0.609 K(o=-0.61,f=-0.11) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -150:sc= -0.0504 (180deg=-0.563) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -2.13 K(o=-2.1,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -16.606 -1.069 7.717 1.00 0.00 N ATOM 82 CA LYS A 6 -15.843 -0.501 6.619 1.00 0.00 C ATOM 83 C LYS A 6 -15.800 1.016 6.747 1.00 0.00 C ATOM 84 O LYS A 6 -15.040 1.689 6.050 1.00 0.00 O ATOM 85 CB LYS A 6 -16.454 -0.898 5.274 1.00 0.00 C ATOM 86 CG LYS A 6 -15.897 -2.197 4.717 1.00 0.00 C ATOM 87 CD LYS A 6 -14.384 -2.258 4.852 1.00 0.00 C ATOM 88 CE LYS A 6 -13.732 -2.786 3.586 1.00 0.00 C ATOM 89 NZ LYS A 6 -13.824 -4.268 3.494 1.00 0.00 N ATOM 0 HA LYS A 6 -14.827 -0.893 6.664 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.534 -0.994 5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -16.279 -0.098 4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.344 -3.041 5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -16.174 -2.292 3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.997 -1.263 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.118 -2.898 5.693 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.211 -2.337 2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.685 -2.485 3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.368 -4.590 2.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.345 -4.697 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.824 -4.554 3.490 1.00 0.00 H new ATOM 103 N ALA A 7 -16.612 1.547 7.661 1.00 0.00 N ATOM 104 CA ALA A 7 -16.655 2.982 7.898 1.00 0.00 C ATOM 105 C ALA A 7 -15.603 3.364 8.926 1.00 0.00 C ATOM 106 O ALA A 7 -14.835 4.306 8.732 1.00 0.00 O ATOM 107 CB ALA A 7 -18.040 3.405 8.364 1.00 0.00 C ATOM 0 H ALA A 7 -17.246 1.003 8.246 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.440 3.502 6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.053 4.481 8.536 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.774 3.151 7.600 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.286 2.886 9.291 1.00 0.00 H new ATOM 113 N ILE A 8 -15.563 2.603 10.012 1.00 0.00 N ATOM 114 CA ILE A 8 -14.592 2.836 11.068 1.00 0.00 C ATOM 115 C ILE A 8 -13.200 2.451 10.586 1.00 0.00 C ATOM 116 O ILE A 8 -12.209 3.093 10.933 1.00 0.00 O ATOM 117 CB ILE A 8 -14.938 2.035 12.341 1.00 0.00 C ATOM 118 CG1 ILE A 8 -13.768 2.049 13.331 1.00 0.00 C ATOM 119 CG2 ILE A 8 -15.316 0.606 11.982 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.832 0.936 14.355 1.00 0.00 C ATOM 0 H ILE A 8 -16.193 1.819 10.183 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.617 3.897 11.316 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.793 2.511 12.821 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.833 1.969 12.777 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.751 3.008 13.849 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.557 0.054 12.891 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.183 0.614 11.321 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.479 0.124 11.476 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.974 1.006 15.023 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.751 1.027 14.934 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.818 -0.028 13.846 1.00 0.00 H new ATOM 132 N LYS A 9 -13.139 1.405 9.767 1.00 0.00 N ATOM 133 CA LYS A 9 -11.874 0.941 9.216 1.00 0.00 C ATOM 134 C LYS A 9 -11.354 1.946 8.199 1.00 0.00 C ATOM 135 O LYS A 9 -10.157 2.227 8.141 1.00 0.00 O ATOM 136 CB LYS A 9 -12.045 -0.431 8.561 1.00 0.00 C ATOM 137 CG LYS A 9 -10.962 -1.427 8.944 1.00 0.00 C ATOM 138 CD LYS A 9 -10.921 -1.655 10.446 1.00 0.00 C ATOM 139 CE LYS A 9 -10.290 -2.997 10.788 1.00 0.00 C ATOM 140 NZ LYS A 9 -10.364 -3.288 12.247 1.00 0.00 N ATOM 0 H LYS A 9 -13.952 0.864 9.472 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.152 0.848 10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.017 -0.839 8.839 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.049 -0.309 7.478 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.141 -2.374 8.436 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.993 -1.061 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.355 -0.854 10.922 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.933 -1.614 10.849 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.795 -3.788 10.234 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.248 -3.000 10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.924 -4.210 12.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.860 -2.547 12.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.360 -3.310 12.546 1.00 0.00 H new ATOM 154 N LYS A 10 -12.270 2.497 7.408 1.00 0.00 N ATOM 155 CA LYS A 10 -11.910 3.485 6.402 1.00 0.00 C ATOM 156 C LYS A 10 -11.172 4.641 7.058 1.00 0.00 C ATOM 157 O LYS A 10 -10.177 5.139 6.530 1.00 0.00 O ATOM 158 CB LYS A 10 -13.156 3.999 5.678 1.00 0.00 C ATOM 159 CG LYS A 10 -13.374 3.358 4.316 1.00 0.00 C ATOM 160 CD LYS A 10 -13.046 4.322 3.187 1.00 0.00 C ATOM 161 CE LYS A 10 -12.012 3.738 2.237 1.00 0.00 C ATOM 162 NZ LYS A 10 -11.128 4.789 1.662 1.00 0.00 N ATOM 0 H LYS A 10 -13.265 2.275 7.446 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.258 3.013 5.667 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.031 3.815 6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.075 5.079 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.751 2.468 4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.410 3.032 4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.955 4.560 2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.672 5.257 3.603 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.405 3.004 2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.519 3.209 1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.438 4.349 1.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.703 5.476 1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.624 5.277 2.430 1.00 0.00 H new ATOM 176 N ALA A 11 -11.656 5.053 8.226 1.00 0.00 N ATOM 177 CA ALA A 11 -11.028 6.137 8.965 1.00 0.00 C ATOM 178 C ALA A 11 -9.628 5.731 9.393 1.00 0.00 C ATOM 179 O ALA A 11 -8.679 6.506 9.273 1.00 0.00 O ATOM 180 CB ALA A 11 -11.871 6.523 10.171 1.00 0.00 C ATOM 0 H ALA A 11 -12.478 4.653 8.678 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.954 7.008 8.314 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.384 7.335 10.710 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.856 6.848 9.837 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.978 5.662 10.831 1.00 0.00 H new ATOM 186 N GLY A 12 -9.503 4.498 9.870 1.00 0.00 N ATOM 187 CA GLY A 12 -8.210 3.997 10.281 1.00 0.00 C ATOM 188 C GLY A 12 -7.288 3.813 9.092 1.00 0.00 C ATOM 189 O GLY A 12 -6.100 3.540 9.251 1.00 0.00 O ATOM 0 H GLY A 12 -10.274 3.839 9.978 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.758 4.690 10.991 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.334 3.046 10.799 1.00 0.00 H new ATOM 193 N ALA A 13 -7.847 3.972 7.893 1.00 0.00 N ATOM 194 CA ALA A 13 -7.078 3.832 6.664 1.00 0.00 C ATOM 195 C ALA A 13 -6.380 5.141 6.319 1.00 0.00 C ATOM 196 O ALA A 13 -5.206 5.154 5.952 1.00 0.00 O ATOM 197 CB ALA A 13 -7.982 3.393 5.522 1.00 0.00 C ATOM 0 H ALA A 13 -8.831 4.198 7.750 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.317 3.067 6.817 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.393 3.293 4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.438 2.434 5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.763 4.138 5.369 1.00 0.00 H new ATOM 203 N ALA A 14 -7.111 6.245 6.454 1.00 0.00 N ATOM 204 CA ALA A 14 -6.557 7.561 6.172 1.00 0.00 C ATOM 205 C ALA A 14 -5.457 7.890 7.171 1.00 0.00 C ATOM 206 O ALA A 14 -4.350 8.275 6.793 1.00 0.00 O ATOM 207 CB ALA A 14 -7.651 8.618 6.210 1.00 0.00 C ATOM 0 H ALA A 14 -8.085 6.252 6.756 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.126 7.553 5.171 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.220 9.596 5.997 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.408 8.385 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.110 8.631 7.199 1.00 0.00 H new ATOM 213 N ILE A 15 -5.768 7.713 8.450 1.00 0.00 N ATOM 214 CA ILE A 15 -4.805 7.968 9.512 1.00 0.00 C ATOM 215 C ILE A 15 -3.667 6.964 9.433 1.00 0.00 C ATOM 216 O ILE A 15 -2.500 7.312 9.621 1.00 0.00 O ATOM 217 CB ILE A 15 -5.457 7.884 10.905 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.769 8.670 10.924 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.504 8.407 11.969 1.00 0.00 C ATOM 220 CD1 ILE A 15 -7.863 8.000 11.726 1.00 0.00 C ATOM 0 H ILE A 15 -6.680 7.394 8.776 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.424 8.979 9.372 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.677 6.839 11.125 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.583 9.662 11.336 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.114 8.810 9.900 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.980 8.341 12.948 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.593 7.809 11.967 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.256 9.447 11.756 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.764 8.613 11.696 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.077 7.019 11.301 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.538 7.884 12.760 1.00 0.00 H new ATOM 232 N GLY A 16 -4.015 5.718 9.132 1.00 0.00 N ATOM 233 CA GLY A 16 -3.011 4.681 9.006 1.00 0.00 C ATOM 234 C GLY A 16 -2.105 4.939 7.823 1.00 0.00 C ATOM 235 O GLY A 16 -0.910 4.641 7.867 1.00 0.00 O ATOM 0 H GLY A 16 -4.974 5.409 8.973 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.417 4.633 9.919 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.497 3.712 8.891 1.00 0.00 H new ATOM 239 N LYS A 17 -2.675 5.516 6.769 1.00 0.00 N ATOM 240 CA LYS A 17 -1.912 5.840 5.574 1.00 0.00 C ATOM 241 C LYS A 17 -0.763 6.768 5.934 1.00 0.00 C ATOM 242 O LYS A 17 0.370 6.576 5.495 1.00 0.00 O ATOM 243 CB LYS A 17 -2.815 6.493 4.522 1.00 0.00 C ATOM 244 CG LYS A 17 -2.066 7.369 3.530 1.00 0.00 C ATOM 245 CD LYS A 17 -2.226 8.844 3.862 1.00 0.00 C ATOM 246 CE LYS A 17 -3.626 9.339 3.533 1.00 0.00 C ATOM 247 NZ LYS A 17 -4.267 10.008 4.699 1.00 0.00 N ATOM 0 H LYS A 17 -3.662 5.768 6.721 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.507 4.920 5.153 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.344 5.712 3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.569 7.096 5.028 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.008 7.106 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.436 7.179 2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.021 9.004 4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.492 9.426 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.577 10.036 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.242 8.499 3.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.297 10.042 4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.054 9.474 5.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.898 10.976 4.790 1.00 0.00 H new ATOM 261 N GLY A 18 -1.064 7.768 6.758 1.00 0.00 N ATOM 262 CA GLY A 18 -0.043 8.702 7.186 1.00 0.00 C ATOM 263 C GLY A 18 1.083 7.996 7.911 1.00 0.00 C ATOM 264 O GLY A 18 2.259 8.267 7.666 1.00 0.00 O ATOM 0 H GLY A 18 -1.995 7.946 7.135 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.355 9.230 6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.486 9.452 7.841 1.00 0.00 H new ATOM 268 N LEU A 19 0.719 7.075 8.796 1.00 0.00 N ATOM 269 CA LEU A 19 1.702 6.309 9.547 1.00 0.00 C ATOM 270 C LEU A 19 2.542 5.465 8.597 1.00 0.00 C ATOM 271 O LEU A 19 3.742 5.282 8.804 1.00 0.00 O ATOM 272 CB LEU A 19 1.007 5.410 10.574 1.00 0.00 C ATOM 273 CG LEU A 19 0.898 5.996 11.982 1.00 0.00 C ATOM 274 CD1 LEU A 19 0.160 5.037 12.902 1.00 0.00 C ATOM 275 CD2 LEU A 19 2.279 6.315 12.536 1.00 0.00 C ATOM 0 H LEU A 19 -0.251 6.842 9.010 1.00 0.00 H new ATOM 0 HA LEU A 19 2.355 7.003 10.077 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.004 5.182 10.214 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.548 4.465 10.631 1.00 0.00 H new ATOM 0 HG LEU A 19 0.329 6.924 11.926 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.092 5.470 13.900 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.843 4.860 12.514 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.701 4.092 12.953 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.182 6.731 13.539 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.874 5.403 12.578 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.772 7.040 11.889 1.00 0.00 H new ATOM 287 N ARG A 20 1.898 4.961 7.547 1.00 0.00 N ATOM 288 CA ARG A 20 2.579 4.144 6.551 1.00 0.00 C ATOM 289 C ARG A 20 3.720 4.927 5.913 1.00 0.00 C ATOM 290 O ARG A 20 4.856 4.456 5.854 1.00 0.00 O ATOM 291 CB ARG A 20 1.590 3.688 5.476 1.00 0.00 C ATOM 292 CG ARG A 20 2.254 3.068 4.256 1.00 0.00 C ATOM 293 CD ARG A 20 1.412 3.263 3.006 1.00 0.00 C ATOM 294 NE ARG A 20 0.393 2.227 2.866 1.00 0.00 N ATOM 295 CZ ARG A 20 -0.689 2.356 2.103 1.00 0.00 C ATOM 296 NH1 ARG A 20 -0.893 3.475 1.423 1.00 0.00 N ATOM 297 NH2 ARG A 20 -1.567 1.365 2.022 1.00 0.00 N ATOM 0 H ARG A 20 0.905 5.105 7.366 1.00 0.00 H new ATOM 0 HA ARG A 20 2.992 3.265 7.046 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.902 2.963 5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.993 4.543 5.158 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.237 3.516 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.412 2.003 4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.932 4.241 3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.059 3.256 2.129 1.00 0.00 H new ATOM 0 HE ARG A 20 0.518 1.356 3.382 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.220 4.239 1.484 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.723 3.572 0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.413 0.503 2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.396 1.465 1.437 1.00 0.00 H new ATOM 311 N ALA A 21 3.411 6.133 5.447 1.00 0.00 N ATOM 312 CA ALA A 21 4.410 6.988 4.824 1.00 0.00 C ATOM 313 C ALA A 21 5.630 7.129 5.726 1.00 0.00 C ATOM 314 O ALA A 21 6.769 7.092 5.262 1.00 0.00 O ATOM 315 CB ALA A 21 3.818 8.354 4.512 1.00 0.00 C ATOM 0 H ALA A 21 2.476 6.538 5.490 1.00 0.00 H new ATOM 0 HA ALA A 21 4.726 6.526 3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.578 8.982 4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.975 8.238 3.831 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.476 8.822 5.435 1.00 0.00 H new ATOM 321 N ILE A 22 5.380 7.287 7.022 1.00 0.00 N ATOM 322 CA ILE A 22 6.454 7.427 7.996 1.00 0.00 C ATOM 323 C ILE A 22 7.259 6.137 8.105 1.00 0.00 C ATOM 324 O ILE A 22 8.458 6.162 8.381 1.00 0.00 O ATOM 325 CB ILE A 22 5.912 7.803 9.388 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.941 8.980 9.283 1.00 0.00 C ATOM 327 CG2 ILE A 22 7.059 8.134 10.333 1.00 0.00 C ATOM 328 CD1 ILE A 22 5.610 10.284 8.905 1.00 0.00 C ATOM 0 H ILE A 22 4.442 7.321 7.421 1.00 0.00 H new ATOM 0 HA ILE A 22 7.100 8.231 7.643 1.00 0.00 H new ATOM 0 HB ILE A 22 5.371 6.948 9.793 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.177 8.745 8.542 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.431 9.106 10.238 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.659 8.398 11.312 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.713 7.267 10.429 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.627 8.975 9.935 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.861 11.074 8.849 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.355 10.542 9.658 1.00 0.00 H new ATOM 0 HD13 ILE A 22 6.096 10.176 7.936 1.00 0.00 H new ATOM 340 N ASN A 23 6.591 5.010 7.881 1.00 0.00 N ATOM 341 CA ASN A 23 7.245 3.710 7.948 1.00 0.00 C ATOM 342 C ASN A 23 8.335 3.606 6.888 1.00 0.00 C ATOM 343 O ASN A 23 9.517 3.468 7.208 1.00 0.00 O ATOM 344 CB ASN A 23 6.221 2.589 7.758 1.00 0.00 C ATOM 345 CG ASN A 23 6.635 1.304 8.448 1.00 0.00 C ATOM 346 OD1 ASN A 23 5.972 0.843 9.378 1.00 0.00 O ATOM 347 ND2 ASN A 23 7.739 0.720 7.997 1.00 0.00 N ATOM 0 H ASN A 23 5.598 4.972 7.652 1.00 0.00 H new ATOM 0 HA ASN A 23 7.703 3.606 8.932 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.256 2.913 8.148 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.087 2.399 6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.069 -0.146 8.424 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.257 1.137 7.224 1.00 0.00 H new ATOM 354 N ILE A 24 7.932 3.683 5.623 1.00 0.00 N ATOM 355 CA ILE A 24 8.878 3.607 4.519 1.00 0.00 C ATOM 356 C ILE A 24 10.007 4.610 4.712 1.00 0.00 C ATOM 357 O ILE A 24 11.148 4.360 4.323 1.00 0.00 O ATOM 358 CB ILE A 24 8.190 3.867 3.166 1.00 0.00 C ATOM 359 CG1 ILE A 24 9.234 4.051 2.063 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.290 5.089 3.255 1.00 0.00 C ATOM 361 CD1 ILE A 24 9.021 3.139 0.874 1.00 0.00 C ATOM 0 H ILE A 24 6.959 3.798 5.339 1.00 0.00 H new ATOM 0 HA ILE A 24 9.286 2.596 4.512 1.00 0.00 H new ATOM 0 HB ILE A 24 7.575 3.002 2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.215 5.087 1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.225 3.869 2.478 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.811 5.259 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.526 4.924 4.015 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.886 5.961 3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.797 3.323 0.131 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.069 2.100 1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.043 3.337 0.434 1.00 0.00 H new ATOM 373 N ALA A 25 9.682 5.744 5.326 1.00 0.00 N ATOM 374 CA ALA A 25 10.674 6.778 5.584 1.00 0.00 C ATOM 375 C ALA A 25 11.600 6.350 6.711 1.00 0.00 C ATOM 376 O ALA A 25 12.801 6.614 6.678 1.00 0.00 O ATOM 377 CB ALA A 25 9.993 8.097 5.919 1.00 0.00 C ATOM 0 H ALA A 25 8.742 5.968 5.653 1.00 0.00 H new ATOM 0 HA ALA A 25 11.271 6.922 4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.749 8.859 6.109 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.368 8.407 5.081 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.373 7.971 6.807 1.00 0.00 H new ATOM 383 N SER A 26 11.034 5.668 7.700 1.00 0.00 N ATOM 384 CA SER A 26 11.810 5.181 8.829 1.00 0.00 C ATOM 385 C SER A 26 12.703 4.023 8.397 1.00 0.00 C ATOM 386 O SER A 26 13.558 3.567 9.156 1.00 0.00 O ATOM 387 CB SER A 26 10.885 4.735 9.963 1.00 0.00 C ATOM 388 OG SER A 26 9.689 4.171 9.453 1.00 0.00 O ATOM 0 H SER A 26 10.040 5.441 7.741 1.00 0.00 H new ATOM 0 HA SER A 26 12.438 5.995 9.191 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.398 4.004 10.589 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.647 5.588 10.599 1.00 0.00 H new ATOM 0 HG SER A 26 9.897 3.610 8.677 1.00 0.00 H new ATOM 394 N THR A 27 12.500 3.552 7.166 1.00 0.00 N ATOM 395 CA THR A 27 13.292 2.450 6.631 1.00 0.00 C ATOM 396 C THR A 27 14.537 2.978 5.930 1.00 0.00 C ATOM 397 O THR A 27 15.656 2.564 6.235 1.00 0.00 O ATOM 398 CB THR A 27 12.457 1.615 5.659 1.00 0.00 C ATOM 399 OG1 THR A 27 11.181 2.196 5.466 1.00 0.00 O ATOM 400 CG2 THR A 27 12.248 0.190 6.125 1.00 0.00 C ATOM 0 H THR A 27 11.796 3.917 6.524 1.00 0.00 H new ATOM 0 HA THR A 27 13.602 1.816 7.462 1.00 0.00 H new ATOM 0 HB THR A 27 13.026 1.598 4.729 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.146 2.623 4.585 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.648 -0.349 5.391 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.214 -0.302 6.235 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.731 0.193 7.084 1.00 0.00 H new ATOM 408 N ALA A 28 14.339 3.904 4.997 1.00 0.00 N ATOM 409 CA ALA A 28 15.452 4.493 4.267 1.00 0.00 C ATOM 410 C ALA A 28 16.462 5.089 5.239 1.00 0.00 C ATOM 411 O ALA A 28 17.661 5.134 4.961 1.00 0.00 O ATOM 412 CB ALA A 28 14.953 5.554 3.298 1.00 0.00 C ATOM 0 H ALA A 28 13.421 4.260 4.731 1.00 0.00 H new ATOM 0 HA ALA A 28 15.944 3.709 3.691 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.799 5.983 2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.263 5.101 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.438 6.339 3.852 1.00 0.00 H new ATOM 418 N HIS A 29 15.964 5.534 6.390 1.00 0.00 N ATOM 419 CA HIS A 29 16.815 6.116 7.419 1.00 0.00 C ATOM 420 C HIS A 29 17.574 5.014 8.154 1.00 0.00 C ATOM 421 O HIS A 29 18.770 5.141 8.415 1.00 0.00 O ATOM 422 CB HIS A 29 15.966 6.948 8.396 1.00 0.00 C ATOM 423 CG HIS A 29 16.290 6.734 9.848 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.361 6.289 10.765 1.00 0.00 N ATOM 425 CD2 HIS A 29 17.444 6.905 10.535 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.930 6.195 11.955 1.00 0.00 C ATOM 427 NE2 HIS A 29 17.192 6.564 11.842 1.00 0.00 N ATOM 0 H HIS A 29 14.974 5.502 6.632 1.00 0.00 H new ATOM 0 HA HIS A 29 17.544 6.778 6.951 1.00 0.00 H new ATOM 0 HB2 HIS A 29 16.096 8.004 8.160 1.00 0.00 H new ATOM 0 HB3 HIS A 29 14.914 6.712 8.234 1.00 0.00 H new ATOM 0 HD2 HIS A 29 18.386 7.246 10.131 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.445 5.872 12.864 1.00 0.00 H new ATOM 0 HE2 HIS A 29 17.871 6.592 12.603 1.00 0.00 H new ATOM 436 N ASP A 30 16.869 3.936 8.478 1.00 0.00 N ATOM 437 CA ASP A 30 17.475 2.810 9.177 1.00 0.00 C ATOM 438 C ASP A 30 18.518 2.133 8.297 1.00 0.00 C ATOM 439 O ASP A 30 19.460 1.515 8.795 1.00 0.00 O ATOM 440 CB ASP A 30 16.404 1.799 9.591 1.00 0.00 C ATOM 441 CG ASP A 30 15.708 2.189 10.881 1.00 0.00 C ATOM 442 OD1 ASP A 30 16.411 2.460 11.877 1.00 0.00 O ATOM 443 OD2 ASP A 30 14.460 2.224 10.893 1.00 0.00 O ATOM 0 H ASP A 30 15.878 3.818 8.268 1.00 0.00 H new ATOM 0 HA ASP A 30 17.966 3.189 10.073 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.665 1.711 8.795 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.862 0.817 9.711 1.00 0.00 H new ATOM 448 N VAL A 31 18.345 2.255 6.985 1.00 0.00 N ATOM 449 CA VAL A 31 19.273 1.657 6.035 1.00 0.00 C ATOM 450 C VAL A 31 20.569 2.448 5.972 1.00 0.00 C ATOM 451 O VAL A 31 21.599 2.008 6.479 1.00 0.00 O ATOM 452 CB VAL A 31 18.663 1.570 4.625 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.720 1.173 3.605 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.499 0.590 4.607 1.00 0.00 C ATOM 0 H VAL A 31 17.571 2.762 6.557 1.00 0.00 H new ATOM 0 HA VAL A 31 19.482 0.647 6.388 1.00 0.00 H new ATOM 0 HB VAL A 31 18.284 2.555 4.353 1.00 0.00 H new ATOM 0 HG11 VAL A 31 19.267 1.117 2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.517 1.917 3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 31 20.134 0.200 3.870 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.080 0.541 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 31 17.851 -0.399 4.902 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.731 0.924 5.305 1.00 0.00 H new ATOM 464 N TYR A 32 20.513 3.622 5.357 1.00 0.00 N ATOM 465 CA TYR A 32 21.693 4.469 5.246 1.00 0.00 C ATOM 466 C TYR A 32 22.465 4.459 6.563 1.00 0.00 C ATOM 467 O TYR A 32 23.685 4.621 6.586 1.00 0.00 O ATOM 468 CB TYR A 32 21.294 5.899 4.846 1.00 0.00 C ATOM 469 CG TYR A 32 21.380 6.916 5.965 1.00 0.00 C ATOM 470 CD1 TYR A 32 22.605 7.258 6.523 1.00 0.00 C ATOM 471 CD2 TYR A 32 20.238 7.535 6.461 1.00 0.00 C ATOM 472 CE1 TYR A 32 22.691 8.186 7.544 1.00 0.00 C ATOM 473 CE2 TYR A 32 20.315 8.464 7.482 1.00 0.00 C ATOM 474 CZ TYR A 32 21.545 8.785 8.019 1.00 0.00 C ATOM 475 OH TYR A 32 21.628 9.708 9.037 1.00 0.00 O ATOM 0 H TYR A 32 19.670 4.007 4.931 1.00 0.00 H new ATOM 0 HA TYR A 32 22.342 4.075 4.464 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.935 6.225 4.027 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.273 5.884 4.465 1.00 0.00 H new ATOM 0 HD1 TYR A 32 23.506 6.791 6.153 1.00 0.00 H new ATOM 0 HD2 TYR A 32 19.274 7.286 6.042 1.00 0.00 H new ATOM 0 HE1 TYR A 32 23.652 8.440 7.967 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.418 8.935 7.857 1.00 0.00 H new ATOM 0 HH TYR A 32 20.731 10.037 9.255 1.00 0.00 H new ATOM 485 N SER A 33 21.737 4.255 7.656 1.00 0.00 N ATOM 486 CA SER A 33 22.332 4.205 8.984 1.00 0.00 C ATOM 487 C SER A 33 23.286 3.026 9.105 1.00 0.00 C ATOM 488 O SER A 33 24.496 3.200 9.250 1.00 0.00 O ATOM 489 CB SER A 33 21.237 4.088 10.039 1.00 0.00 C ATOM 490 OG SER A 33 21.607 4.742 11.241 1.00 0.00 O ATOM 0 H SER A 33 20.726 4.121 7.646 1.00 0.00 H new ATOM 0 HA SER A 33 22.894 5.125 9.142 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.313 4.521 9.656 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.036 3.036 10.242 1.00 0.00 H new ATOM 0 HG SER A 33 20.885 4.652 11.898 1.00 0.00 H new ATOM 496 N PHE A 34 22.727 1.823 9.036 1.00 0.00 N ATOM 497 CA PHE A 34 23.523 0.606 9.130 1.00 0.00 C ATOM 498 C PHE A 34 24.364 0.420 7.871 1.00 0.00 C ATOM 499 O PHE A 34 25.198 -0.482 7.794 1.00 0.00 O ATOM 500 CB PHE A 34 22.609 -0.603 9.341 1.00 0.00 C ATOM 501 CG PHE A 34 21.500 -0.348 10.323 1.00 0.00 C ATOM 502 CD1 PHE A 34 21.753 0.302 11.520 1.00 0.00 C ATOM 503 CD2 PHE A 34 20.205 -0.758 10.047 1.00 0.00 C ATOM 504 CE1 PHE A 34 20.735 0.540 12.424 1.00 0.00 C ATOM 505 CE2 PHE A 34 19.183 -0.522 10.947 1.00 0.00 C ATOM 506 CZ PHE A 34 19.448 0.127 12.138 1.00 0.00 C ATOM 0 H PHE A 34 21.727 1.665 8.915 1.00 0.00 H new ATOM 0 HA PHE A 34 24.195 0.693 9.984 1.00 0.00 H new ATOM 0 HB2 PHE A 34 22.177 -0.894 8.384 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.207 -1.445 9.690 1.00 0.00 H new ATOM 0 HD1 PHE A 34 22.757 0.626 11.749 1.00 0.00 H new ATOM 0 HD2 PHE A 34 19.992 -1.267 9.119 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.945 1.048 13.353 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.178 -0.845 10.720 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.651 0.311 12.843 1.00 0.00 H new ATOM 516 N PHE A 35 24.133 1.284 6.890 1.00 0.00 N ATOM 517 CA PHE A 35 24.855 1.234 5.624 1.00 0.00 C ATOM 518 C PHE A 35 26.360 1.368 5.837 1.00 0.00 C ATOM 519 O PHE A 35 27.076 0.371 5.864 1.00 0.00 O ATOM 520 CB PHE A 35 24.365 2.346 4.693 1.00 0.00 C ATOM 521 CG PHE A 35 23.677 1.839 3.463 1.00 0.00 C ATOM 522 CD1 PHE A 35 22.996 0.632 3.478 1.00 0.00 C ATOM 523 CD2 PHE A 35 23.717 2.569 2.289 1.00 0.00 C ATOM 524 CE1 PHE A 35 22.369 0.163 2.339 1.00 0.00 C ATOM 525 CE2 PHE A 35 23.091 2.108 1.148 1.00 0.00 C ATOM 526 CZ PHE A 35 22.417 0.903 1.172 1.00 0.00 C ATOM 0 H PHE A 35 23.445 2.034 6.948 1.00 0.00 H new ATOM 0 HA PHE A 35 24.659 0.264 5.167 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.680 2.992 5.242 1.00 0.00 H new ATOM 0 HB3 PHE A 35 25.215 2.961 4.396 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.955 0.052 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 35 24.244 3.511 2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.843 -0.780 2.361 1.00 0.00 H new ATOM 0 HE2 PHE A 35 23.128 2.689 0.238 1.00 0.00 H new ATOM 0 HZ PHE A 35 21.928 0.539 0.280 1.00 0.00 H new ATOM 536 N LYS A 36 26.815 2.616 5.976 1.00 0.00 N ATOM 537 CA LYS A 36 28.233 2.939 6.179 1.00 0.00 C ATOM 538 C LYS A 36 29.168 1.804 5.749 1.00 0.00 C ATOM 539 O LYS A 36 29.767 1.866 4.676 1.00 0.00 O ATOM 540 CB LYS A 36 28.492 3.323 7.638 1.00 0.00 C ATOM 541 CG LYS A 36 28.572 4.825 7.868 1.00 0.00 C ATOM 542 CD LYS A 36 27.230 5.498 7.629 1.00 0.00 C ATOM 543 CE LYS A 36 27.369 6.707 6.717 1.00 0.00 C ATOM 544 NZ LYS A 36 28.421 7.645 7.196 1.00 0.00 N ATOM 0 H LYS A 36 26.209 3.436 5.951 1.00 0.00 H new ATOM 0 HA LYS A 36 28.457 3.791 5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 36 27.698 2.911 8.260 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.425 2.864 7.966 1.00 0.00 H new ATOM 0 HG2 LYS A 36 28.902 5.021 8.888 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.320 5.257 7.203 1.00 0.00 H new ATOM 0 HD2 LYS A 36 26.537 4.783 7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 36 26.802 5.807 8.582 1.00 0.00 H new ATOM 0 HE2 LYS A 36 27.611 6.374 5.708 1.00 0.00 H new ATOM 0 HE3 LYS A 36 26.415 7.230 6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 28.174 8.616 6.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.489 7.590 8.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 29.336 7.385 6.775 1.00 0.00 H new ATOM 558 N PRO A 37 29.315 0.750 6.575 1.00 0.00 N ATOM 559 CA PRO A 37 30.188 -0.385 6.259 1.00 0.00 C ATOM 560 C PRO A 37 29.928 -0.952 4.867 1.00 0.00 C ATOM 561 O PRO A 37 30.835 -1.472 4.219 1.00 0.00 O ATOM 562 CB PRO A 37 29.844 -1.429 7.336 1.00 0.00 C ATOM 563 CG PRO A 37 28.609 -0.923 8.005 1.00 0.00 C ATOM 564 CD PRO A 37 28.649 0.570 7.869 1.00 0.00 C ATOM 0 HA PRO A 37 31.238 -0.092 6.256 1.00 0.00 H new ATOM 0 HB2 PRO A 37 29.675 -2.410 6.892 1.00 0.00 H new ATOM 0 HB3 PRO A 37 30.660 -1.539 8.050 1.00 0.00 H new ATOM 0 HG2 PRO A 37 27.715 -1.334 7.536 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.584 -1.219 9.054 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.650 1.006 7.876 1.00 0.00 H new ATOM 0 HD3 PRO A 37 29.206 1.037 8.681 1.00 0.00 H new ATOM 572 N LYS A 38 28.683 -0.852 4.413 1.00 0.00 N ATOM 573 CA LYS A 38 28.306 -1.361 3.098 1.00 0.00 C ATOM 574 C LYS A 38 28.496 -0.295 2.023 1.00 0.00 C ATOM 575 O LYS A 38 29.432 -0.363 1.226 1.00 0.00 O ATOM 576 CB LYS A 38 26.854 -1.845 3.110 1.00 0.00 C ATOM 577 CG LYS A 38 26.477 -2.664 1.885 1.00 0.00 C ATOM 578 CD LYS A 38 25.742 -3.938 2.272 1.00 0.00 C ATOM 579 CE LYS A 38 26.611 -4.845 3.129 1.00 0.00 C ATOM 580 NZ LYS A 38 27.355 -5.841 2.309 1.00 0.00 N ATOM 0 H LYS A 38 27.918 -0.424 4.935 1.00 0.00 H new ATOM 0 HA LYS A 38 28.957 -2.203 2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 38 26.687 -2.446 4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.192 -0.982 3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.848 -2.066 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.377 -2.918 1.324 1.00 0.00 H new ATOM 0 HD2 LYS A 38 24.833 -3.683 2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.436 -4.470 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.319 -4.240 3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.986 -5.366 3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.935 -6.439 2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.679 -6.436 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.971 -5.344 1.634 1.00 0.00 H new ATOM 594 N HIS A 39 27.602 0.688 2.010 1.00 0.00 N ATOM 595 CA HIS A 39 27.663 1.773 1.035 1.00 0.00 C ATOM 596 C HIS A 39 28.200 1.275 -0.305 1.00 0.00 C ATOM 597 O HIS A 39 27.441 0.811 -1.155 1.00 0.00 O ATOM 598 CB HIS A 39 28.543 2.909 1.560 1.00 0.00 C ATOM 599 CG HIS A 39 27.765 4.038 2.154 1.00 0.00 C ATOM 600 ND1 HIS A 39 27.046 3.914 3.319 1.00 0.00 N ATOM 601 CD2 HIS A 39 27.594 5.317 1.742 1.00 0.00 C ATOM 602 CE1 HIS A 39 26.463 5.064 3.601 1.00 0.00 C ATOM 603 NE2 HIS A 39 26.781 5.933 2.660 1.00 0.00 N ATOM 0 H HIS A 39 26.824 0.756 2.666 1.00 0.00 H new ATOM 0 HA HIS A 39 26.651 2.147 0.882 1.00 0.00 H new ATOM 0 HB2 HIS A 39 29.225 2.512 2.312 1.00 0.00 H new ATOM 0 HB3 HIS A 39 29.156 3.290 0.744 1.00 0.00 H new ATOM 0 HD2 HIS A 39 28.018 5.768 0.857 1.00 0.00 H new ATOM 0 HE1 HIS A 39 25.833 5.260 4.456 1.00 0.00 H new ATOM 0 HE2 HIS A 39 26.473 6.905 2.621 1.00 0.00 H new