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+ 161:sc= -0.0258 (180deg=-0.192) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.000684 X(o=-0.00068,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -48:sc= -1.46! USER MOD Single : A 29 HIS : no HD1:sc= -5.13! C(o=-5.1!,f=-5.1!) 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= -0.125 (180deg=-0.861) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -6.56! C(o=-6.6!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -19.404 2.368 9.788 1.00 0.00 N ATOM 82 CA LYS A 6 -18.886 1.884 8.520 1.00 0.00 C ATOM 83 C LYS A 6 -17.925 2.913 7.941 1.00 0.00 C ATOM 84 O LYS A 6 -17.084 2.600 7.096 1.00 0.00 O ATOM 85 CB LYS A 6 -20.031 1.614 7.542 1.00 0.00 C ATOM 86 CG LYS A 6 -21.300 1.117 8.217 1.00 0.00 C ATOM 87 CD LYS A 6 -22.200 0.376 7.242 1.00 0.00 C ATOM 88 CE LYS A 6 -23.653 0.407 7.692 1.00 0.00 C ATOM 89 NZ LYS A 6 -23.905 -0.526 8.825 1.00 0.00 N ATOM 0 HA LYS A 6 -18.353 0.948 8.685 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -20.255 2.530 6.995 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -19.706 0.876 6.809 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -21.038 0.457 9.044 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -21.841 1.962 8.642 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.115 0.825 6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -21.868 -0.658 7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -23.919 1.421 7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -24.298 0.143 6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -24.906 -0.474 9.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -23.676 -1.497 8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -23.309 -0.259 9.634 1.00 0.00 H new ATOM 103 N ALA A 7 -18.048 4.146 8.428 1.00 0.00 N ATOM 104 CA ALA A 7 -17.189 5.232 7.987 1.00 0.00 C ATOM 105 C ALA A 7 -15.910 5.240 8.804 1.00 0.00 C ATOM 106 O ALA A 7 -14.818 5.444 8.273 1.00 0.00 O ATOM 107 CB ALA A 7 -17.912 6.565 8.106 1.00 0.00 C ATOM 0 H ALA A 7 -18.738 4.414 9.130 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.934 5.079 6.938 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.254 7.367 7.772 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.809 6.549 7.486 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.192 6.735 9.145 1.00 0.00 H new ATOM 113 N ILE A 8 -16.054 4.997 10.101 1.00 0.00 N ATOM 114 CA ILE A 8 -14.908 4.955 10.994 1.00 0.00 C ATOM 115 C ILE A 8 -14.002 3.790 10.620 1.00 0.00 C ATOM 116 O ILE A 8 -12.796 3.819 10.867 1.00 0.00 O ATOM 117 CB ILE A 8 -15.340 4.827 12.470 1.00 0.00 C ATOM 118 CG1 ILE A 8 -14.229 5.326 13.395 1.00 0.00 C ATOM 119 CG2 ILE A 8 -15.711 3.388 12.806 1.00 0.00 C ATOM 120 CD1 ILE A 8 -14.741 6.088 14.598 1.00 0.00 C ATOM 0 H ILE A 8 -16.951 4.827 10.555 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.366 5.894 10.884 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.224 5.447 12.622 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.642 4.474 13.738 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.556 5.969 12.827 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -16.012 3.325 13.852 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.537 3.067 12.171 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.850 2.741 12.636 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.899 6.412 15.209 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.303 6.960 14.264 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.391 5.442 15.188 1.00 0.00 H new ATOM 132 N LYS A 9 -14.595 2.771 10.002 1.00 0.00 N ATOM 133 CA LYS A 9 -13.848 1.600 9.566 1.00 0.00 C ATOM 134 C LYS A 9 -13.005 1.954 8.350 1.00 0.00 C ATOM 135 O LYS A 9 -11.777 1.830 8.369 1.00 0.00 O ATOM 136 CB LYS A 9 -14.801 0.451 9.231 1.00 0.00 C ATOM 137 CG LYS A 9 -14.522 -0.820 10.015 1.00 0.00 C ATOM 138 CD LYS A 9 -13.104 -1.318 9.782 1.00 0.00 C ATOM 139 CE LYS A 9 -12.590 -2.110 10.974 1.00 0.00 C ATOM 140 NZ LYS A 9 -12.290 -3.525 10.615 1.00 0.00 N ATOM 0 H LYS A 9 -15.593 2.735 9.793 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.193 1.278 10.375 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.825 0.771 9.426 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.733 0.233 8.165 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.673 -0.634 11.078 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -15.233 -1.593 9.723 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.079 -1.944 8.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.445 -0.470 9.596 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.689 -1.636 11.363 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.332 -2.088 11.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.942 -4.030 11.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.155 -3.986 10.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.563 -3.548 9.872 1.00 0.00 H new ATOM 154 N LYS A 10 -13.671 2.416 7.299 1.00 0.00 N ATOM 155 CA LYS A 10 -12.977 2.810 6.082 1.00 0.00 C ATOM 156 C LYS A 10 -11.849 3.771 6.422 1.00 0.00 C ATOM 157 O LYS A 10 -10.807 3.782 5.764 1.00 0.00 O ATOM 158 CB LYS A 10 -13.947 3.460 5.095 1.00 0.00 C ATOM 159 CG LYS A 10 -14.007 2.756 3.750 1.00 0.00 C ATOM 160 CD LYS A 10 -15.088 1.689 3.729 1.00 0.00 C ATOM 161 CE LYS A 10 -16.438 2.271 3.341 1.00 0.00 C ATOM 162 NZ LYS A 10 -16.490 2.646 1.901 1.00 0.00 N ATOM 0 H LYS A 10 -14.684 2.526 7.265 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.559 1.919 5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.945 3.473 5.534 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.653 4.498 4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -14.200 3.486 2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -13.041 2.301 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.813 0.905 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.160 1.223 4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.221 1.544 3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.643 3.150 3.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.482 2.729 1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.008 3.557 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.016 1.914 1.334 1.00 0.00 H new ATOM 176 N ALA A 11 -12.055 4.566 7.469 1.00 0.00 N ATOM 177 CA ALA A 11 -11.043 5.514 7.906 1.00 0.00 C ATOM 178 C ALA A 11 -9.856 4.771 8.488 1.00 0.00 C ATOM 179 O ALA A 11 -8.706 5.051 8.145 1.00 0.00 O ATOM 180 CB ALA A 11 -11.622 6.487 8.922 1.00 0.00 C ATOM 0 H ALA A 11 -12.910 4.570 8.026 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.706 6.090 7.044 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.849 7.188 9.236 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.448 7.036 8.470 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.985 5.935 9.789 1.00 0.00 H new ATOM 186 N GLY A 12 -10.138 3.802 9.351 1.00 0.00 N ATOM 187 CA GLY A 12 -9.075 3.019 9.935 1.00 0.00 C ATOM 188 C GLY A 12 -8.168 2.462 8.862 1.00 0.00 C ATOM 189 O GLY A 12 -7.009 2.134 9.119 1.00 0.00 O ATOM 0 H GLY A 12 -11.079 3.548 9.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.497 3.637 10.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.498 2.202 10.520 1.00 0.00 H new ATOM 193 N ALA A 13 -8.701 2.372 7.644 1.00 0.00 N ATOM 194 CA ALA A 13 -7.935 1.869 6.512 1.00 0.00 C ATOM 195 C ALA A 13 -6.968 2.933 6.010 1.00 0.00 C ATOM 196 O ALA A 13 -5.773 2.680 5.849 1.00 0.00 O ATOM 197 CB ALA A 13 -8.866 1.424 5.395 1.00 0.00 C ATOM 0 H ALA A 13 -9.659 2.641 7.419 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.357 1.006 6.842 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.277 1.051 4.557 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.520 0.632 5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.470 2.270 5.066 1.00 0.00 H new ATOM 203 N ALA A 14 -7.493 4.132 5.773 1.00 0.00 N ATOM 204 CA ALA A 14 -6.674 5.239 5.301 1.00 0.00 C ATOM 205 C ALA A 14 -5.505 5.480 6.246 1.00 0.00 C ATOM 206 O ALA A 14 -4.368 5.662 5.812 1.00 0.00 O ATOM 207 CB ALA A 14 -7.515 6.499 5.159 1.00 0.00 C ATOM 0 H ALA A 14 -8.479 4.359 5.900 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.274 4.979 4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.888 7.317 4.805 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.318 6.322 4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.943 6.762 6.126 1.00 0.00 H new ATOM 213 N ILE A 15 -5.793 5.464 7.542 1.00 0.00 N ATOM 214 CA ILE A 15 -4.763 5.664 8.550 1.00 0.00 C ATOM 215 C ILE A 15 -3.664 4.622 8.393 1.00 0.00 C ATOM 216 O ILE A 15 -2.476 4.941 8.438 1.00 0.00 O ATOM 217 CB ILE A 15 -5.341 5.578 9.976 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.240 6.782 10.260 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.220 5.496 11.001 1.00 0.00 C ATOM 220 CD1 ILE A 15 -7.622 6.400 10.743 1.00 0.00 C ATOM 0 H ILE A 15 -6.730 5.315 7.917 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.352 6.663 8.403 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.943 4.672 10.052 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.763 7.413 11.010 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.333 7.379 9.353 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.646 5.436 12.002 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.616 4.609 10.810 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.593 6.384 10.926 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.206 7.302 10.925 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.118 5.794 9.985 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.539 5.829 11.668 1.00 0.00 H new ATOM 232 N GLY A 16 -4.076 3.374 8.199 1.00 0.00 N ATOM 233 CA GLY A 16 -3.122 2.297 8.026 1.00 0.00 C ATOM 234 C GLY A 16 -2.078 2.625 6.979 1.00 0.00 C ATOM 235 O GLY A 16 -0.894 2.337 7.160 1.00 0.00 O ATOM 0 H GLY A 16 -5.055 3.090 8.159 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.630 2.093 8.977 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.650 1.388 7.739 1.00 0.00 H new ATOM 239 N LYS A 17 -2.515 3.236 5.882 1.00 0.00 N ATOM 240 CA LYS A 17 -1.605 3.609 4.807 1.00 0.00 C ATOM 241 C LYS A 17 -0.604 4.653 5.287 1.00 0.00 C ATOM 242 O LYS A 17 0.577 4.602 4.941 1.00 0.00 O ATOM 243 CB LYS A 17 -2.388 4.153 3.610 1.00 0.00 C ATOM 244 CG LYS A 17 -3.315 3.130 2.976 1.00 0.00 C ATOM 245 CD LYS A 17 -4.755 3.616 2.967 1.00 0.00 C ATOM 246 CE LYS A 17 -5.584 2.876 1.931 1.00 0.00 C ATOM 247 NZ LYS A 17 -5.859 1.472 2.342 1.00 0.00 N ATOM 0 H LYS A 17 -3.491 3.482 5.715 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.060 2.717 4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.975 5.014 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.685 4.510 2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.992 2.927 1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.250 2.190 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.194 3.475 3.955 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.778 4.685 2.757 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.527 3.401 1.778 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.059 2.879 0.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.427 1.001 1.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.960 0.964 2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.383 1.470 3.241 1.00 0.00 H new ATOM 261 N GLY A 18 -1.086 5.596 6.089 1.00 0.00 N ATOM 262 CA GLY A 18 -0.222 6.638 6.611 1.00 0.00 C ATOM 263 C GLY A 18 0.954 6.077 7.383 1.00 0.00 C ATOM 264 O GLY A 18 2.084 6.543 7.232 1.00 0.00 O ATOM 0 H GLY A 18 -2.060 5.657 6.387 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.146 7.249 5.786 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.800 7.295 7.261 1.00 0.00 H new ATOM 268 N LEU A 19 0.690 5.069 8.209 1.00 0.00 N ATOM 269 CA LEU A 19 1.739 4.441 9.003 1.00 0.00 C ATOM 270 C LEU A 19 2.797 3.824 8.099 1.00 0.00 C ATOM 271 O LEU A 19 3.996 3.958 8.345 1.00 0.00 O ATOM 272 CB LEU A 19 1.147 3.372 9.924 1.00 0.00 C ATOM 273 CG LEU A 19 0.985 3.794 11.386 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.347 3.311 11.936 1.00 0.00 C ATOM 275 CD2 LEU A 19 2.136 3.258 12.225 1.00 0.00 C ATOM 0 H LEU A 19 -0.239 4.671 8.345 1.00 0.00 H new ATOM 0 HA LEU A 19 2.209 5.210 9.616 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.171 3.080 9.536 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.783 2.488 9.885 1.00 0.00 H new ATOM 0 HG LEU A 19 1.001 4.883 11.435 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.445 3.620 12.977 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.160 3.742 11.352 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.393 2.224 11.875 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.005 3.567 13.262 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.150 2.169 12.170 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.078 3.653 11.845 1.00 0.00 H new ATOM 287 N ARG A 20 2.345 3.152 7.046 1.00 0.00 N ATOM 288 CA ARG A 20 3.255 2.522 6.099 1.00 0.00 C ATOM 289 C ARG A 20 4.284 3.530 5.602 1.00 0.00 C ATOM 290 O ARG A 20 5.473 3.226 5.509 1.00 0.00 O ATOM 291 CB ARG A 20 2.480 1.934 4.917 1.00 0.00 C ATOM 292 CG ARG A 20 3.230 0.829 4.191 1.00 0.00 C ATOM 293 CD ARG A 20 2.657 0.582 2.803 1.00 0.00 C ATOM 294 NE ARG A 20 3.679 0.132 1.861 1.00 0.00 N ATOM 295 CZ ARG A 20 4.462 0.957 1.174 1.00 0.00 C ATOM 296 NH1 ARG A 20 4.335 2.268 1.321 1.00 0.00 N ATOM 297 NH2 ARG A 20 5.370 0.471 0.339 1.00 0.00 N ATOM 0 H ARG A 20 1.356 3.030 6.828 1.00 0.00 H new ATOM 0 HA ARG A 20 3.775 1.712 6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.528 1.542 5.276 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.250 2.731 4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.283 1.097 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.180 -0.090 4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.867 -0.166 2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.200 1.499 2.431 1.00 0.00 H new ATOM 0 HE ARG A 20 3.798 -0.872 1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.636 2.644 1.962 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.936 2.901 0.793 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.468 -0.538 0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.970 1.106 -0.188 1.00 0.00 H new ATOM 311 N ALA A 21 3.819 4.738 5.296 1.00 0.00 N ATOM 312 CA ALA A 21 4.702 5.796 4.823 1.00 0.00 C ATOM 313 C ALA A 21 5.762 6.112 5.870 1.00 0.00 C ATOM 314 O ALA A 21 6.960 6.075 5.586 1.00 0.00 O ATOM 315 CB ALA A 21 3.901 7.044 4.481 1.00 0.00 C ATOM 0 H ALA A 21 2.838 5.007 5.367 1.00 0.00 H new ATOM 0 HA ALA A 21 5.203 5.450 3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.576 7.824 4.129 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.178 6.810 3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.374 7.393 5.369 1.00 0.00 H new ATOM 321 N ILE A 22 5.315 6.411 7.088 1.00 0.00 N ATOM 322 CA ILE A 22 6.232 6.718 8.179 1.00 0.00 C ATOM 323 C ILE A 22 7.259 5.606 8.337 1.00 0.00 C ATOM 324 O ILE A 22 8.373 5.832 8.808 1.00 0.00 O ATOM 325 CB ILE A 22 5.491 6.905 9.518 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.119 7.546 9.290 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.323 7.752 10.470 1.00 0.00 C ATOM 328 CD1 ILE A 22 4.156 8.750 8.375 1.00 0.00 C ATOM 0 H ILE A 22 4.328 6.447 7.342 1.00 0.00 H new ATOM 0 HA ILE A 22 6.728 7.654 7.923 1.00 0.00 H new ATOM 0 HB ILE A 22 5.340 5.924 9.968 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.445 6.801 8.868 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.703 7.844 10.252 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.787 7.875 11.411 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.276 7.258 10.658 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.503 8.730 10.024 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.149 9.151 8.260 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.804 9.514 8.805 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.542 8.454 7.400 1.00 0.00 H new ATOM 340 N ASN A 23 6.873 4.400 7.931 1.00 0.00 N ATOM 341 CA ASN A 23 7.755 3.244 8.016 1.00 0.00 C ATOM 342 C ASN A 23 8.925 3.396 7.052 1.00 0.00 C ATOM 343 O ASN A 23 10.085 3.422 7.462 1.00 0.00 O ATOM 344 CB ASN A 23 6.981 1.964 7.699 1.00 0.00 C ATOM 345 CG ASN A 23 6.934 1.009 8.875 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.436 -0.112 8.799 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.327 1.450 9.970 1.00 0.00 N ATOM 0 H ASN A 23 5.953 4.199 7.539 1.00 0.00 H new ATOM 0 HA ASN A 23 8.144 3.180 9.032 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.964 2.222 7.403 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.444 1.465 6.848 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.263 0.852 10.794 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.925 2.387 9.988 1.00 0.00 H new ATOM 354 N ILE A 24 8.606 3.505 5.766 1.00 0.00 N ATOM 355 CA ILE A 24 9.619 3.665 4.740 1.00 0.00 C ATOM 356 C ILE A 24 10.499 4.871 5.034 1.00 0.00 C ATOM 357 O ILE A 24 11.637 4.951 4.568 1.00 0.00 O ATOM 358 CB ILE A 24 8.976 3.827 3.353 1.00 0.00 C ATOM 359 CG1 ILE A 24 8.179 5.130 3.287 1.00 0.00 C ATOM 360 CG2 ILE A 24 8.081 2.637 3.043 1.00 0.00 C ATOM 361 CD1 ILE A 24 8.287 5.838 1.954 1.00 0.00 C ATOM 0 H ILE A 24 7.649 3.485 5.413 1.00 0.00 H new ATOM 0 HA ILE A 24 10.234 2.765 4.742 1.00 0.00 H new ATOM 0 HB ILE A 24 9.767 3.868 2.604 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.130 4.916 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.527 5.799 4.074 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.633 2.766 2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.674 1.723 3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.294 2.569 3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.697 6.754 1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.330 6.084 1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.912 5.187 1.165 1.00 0.00 H new ATOM 373 N ALA A 25 9.970 5.805 5.819 1.00 0.00 N ATOM 374 CA ALA A 25 10.717 6.999 6.184 1.00 0.00 C ATOM 375 C ALA A 25 11.698 6.690 7.302 1.00 0.00 C ATOM 376 O ALA A 25 12.848 7.127 7.273 1.00 0.00 O ATOM 377 CB ALA A 25 9.769 8.117 6.594 1.00 0.00 C ATOM 0 H ALA A 25 9.030 5.756 6.212 1.00 0.00 H new ATOM 0 HA ALA A 25 11.283 7.333 5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.345 9.002 6.864 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.106 8.355 5.762 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.176 7.795 7.450 1.00 0.00 H new ATOM 383 N SER A 26 11.241 5.919 8.280 1.00 0.00 N ATOM 384 CA SER A 26 12.089 5.534 9.398 1.00 0.00 C ATOM 385 C SER A 26 13.116 4.500 8.951 1.00 0.00 C ATOM 386 O SER A 26 14.002 4.120 9.716 1.00 0.00 O ATOM 387 CB SER A 26 11.242 4.971 10.542 1.00 0.00 C ATOM 388 OG SER A 26 11.607 5.557 11.781 1.00 0.00 O ATOM 0 H SER A 26 10.291 5.550 8.321 1.00 0.00 H new ATOM 0 HA SER A 26 12.614 6.421 9.754 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.187 5.158 10.344 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.369 3.890 10.596 1.00 0.00 H new ATOM 0 HG SER A 26 11.051 5.183 12.496 1.00 0.00 H new ATOM 394 N THR A 27 12.994 4.050 7.700 1.00 0.00 N ATOM 395 CA THR A 27 13.917 3.062 7.154 1.00 0.00 C ATOM 396 C THR A 27 15.102 3.746 6.478 1.00 0.00 C ATOM 397 O THR A 27 16.256 3.493 6.822 1.00 0.00 O ATOM 398 CB THR A 27 13.198 2.151 6.156 1.00 0.00 C ATOM 399 OG1 THR A 27 11.801 2.384 6.182 1.00 0.00 O ATOM 400 CG2 THR A 27 13.421 0.679 6.422 1.00 0.00 C ATOM 0 H THR A 27 12.268 4.354 7.052 1.00 0.00 H new ATOM 0 HA THR A 27 14.290 2.455 7.979 1.00 0.00 H new ATOM 0 HB THR A 27 13.622 2.397 5.183 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.486 2.382 7.110 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.884 0.090 5.679 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.486 0.456 6.362 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.054 0.429 7.417 1.00 0.00 H new ATOM 408 N ALA A 28 14.803 4.615 5.516 1.00 0.00 N ATOM 409 CA ALA A 28 15.841 5.340 4.790 1.00 0.00 C ATOM 410 C ALA A 28 17.011 5.673 5.702 1.00 0.00 C ATOM 411 O ALA A 28 18.124 5.186 5.506 1.00 0.00 O ATOM 412 CB ALA A 28 15.267 6.608 4.174 1.00 0.00 C ATOM 0 H ALA A 28 13.851 4.834 5.222 1.00 0.00 H new ATOM 0 HA ALA A 28 16.209 4.698 3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.052 7.139 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.466 6.346 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.871 7.248 4.962 1.00 0.00 H new ATOM 418 N HIS A 29 16.752 6.504 6.702 1.00 0.00 N ATOM 419 CA HIS A 29 17.785 6.899 7.651 1.00 0.00 C ATOM 420 C HIS A 29 18.560 5.677 8.131 1.00 0.00 C ATOM 421 O HIS A 29 19.791 5.673 8.141 1.00 0.00 O ATOM 422 CB HIS A 29 17.164 7.641 8.841 1.00 0.00 C ATOM 423 CG HIS A 29 16.795 6.750 9.989 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.517 6.273 10.194 1.00 0.00 N ATOM 425 CD2 HIS A 29 17.549 6.247 10.995 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.500 5.515 11.277 1.00 0.00 C ATOM 427 NE2 HIS A 29 16.721 5.483 11.780 1.00 0.00 N ATOM 0 H HIS A 29 15.836 6.918 6.878 1.00 0.00 H new ATOM 0 HA HIS A 29 18.478 7.573 7.148 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.867 8.397 9.192 1.00 0.00 H new ATOM 0 HB3 HIS A 29 16.272 8.168 8.502 1.00 0.00 H new ATOM 0 HD2 HIS A 29 18.604 6.415 11.151 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.636 5.009 11.681 1.00 0.00 H new ATOM 0 HE2 HIS A 29 17.003 4.973 12.617 1.00 0.00 H new ATOM 436 N ASP A 30 17.828 4.639 8.525 1.00 0.00 N ATOM 437 CA ASP A 30 18.445 3.408 9.003 1.00 0.00 C ATOM 438 C ASP A 30 19.488 2.912 8.011 1.00 0.00 C ATOM 439 O ASP A 30 20.542 2.411 8.403 1.00 0.00 O ATOM 440 CB ASP A 30 17.383 2.332 9.231 1.00 0.00 C ATOM 441 CG ASP A 30 17.308 1.896 10.680 1.00 0.00 C ATOM 442 OD1 ASP A 30 17.149 2.773 11.555 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.410 0.680 10.941 1.00 0.00 O ATOM 0 H ASP A 30 16.808 4.627 8.522 1.00 0.00 H new ATOM 0 HA ASP A 30 18.939 3.619 9.951 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.411 2.712 8.918 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.604 1.468 8.605 1.00 0.00 H new ATOM 448 N VAL A 31 19.193 3.063 6.725 1.00 0.00 N ATOM 449 CA VAL A 31 20.116 2.636 5.682 1.00 0.00 C ATOM 450 C VAL A 31 21.379 3.481 5.717 1.00 0.00 C ATOM 451 O VAL A 31 22.489 2.956 5.796 1.00 0.00 O ATOM 452 CB VAL A 31 19.477 2.734 4.283 1.00 0.00 C ATOM 453 CG1 VAL A 31 20.248 1.888 3.283 1.00 0.00 C ATOM 454 CG2 VAL A 31 18.016 2.314 4.332 1.00 0.00 C ATOM 0 H VAL A 31 18.326 3.476 6.381 1.00 0.00 H new ATOM 0 HA VAL A 31 20.365 1.592 5.875 1.00 0.00 H new ATOM 0 HB VAL A 31 19.522 3.773 3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 31 19.782 1.970 2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.278 2.240 3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 31 20.238 0.846 3.604 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.582 2.390 3.335 1.00 0.00 H new ATOM 0 HG22 VAL A 31 17.945 1.284 4.681 1.00 0.00 H new ATOM 0 HG23 VAL A 31 17.472 2.967 5.015 1.00 0.00 H new ATOM 464 N TYR A 32 21.200 4.795 5.683 1.00 0.00 N ATOM 465 CA TYR A 32 22.326 5.715 5.738 1.00 0.00 C ATOM 466 C TYR A 32 23.123 5.473 7.014 1.00 0.00 C ATOM 467 O TYR A 32 24.280 5.879 7.131 1.00 0.00 O ATOM 468 CB TYR A 32 21.829 7.162 5.692 1.00 0.00 C ATOM 469 CG TYR A 32 22.313 7.939 4.490 1.00 0.00 C ATOM 470 CD1 TYR A 32 21.958 7.559 3.201 1.00 0.00 C ATOM 471 CD2 TYR A 32 23.124 9.057 4.645 1.00 0.00 C ATOM 472 CE1 TYR A 32 22.396 8.272 2.101 1.00 0.00 C ATOM 473 CE2 TYR A 32 23.566 9.774 3.550 1.00 0.00 C ATOM 474 CZ TYR A 32 23.200 9.377 2.281 1.00 0.00 C ATOM 475 OH TYR A 32 23.638 10.089 1.188 1.00 0.00 O ATOM 0 H TYR A 32 20.287 5.246 5.618 1.00 0.00 H new ATOM 0 HA TYR A 32 22.971 5.542 4.876 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.739 7.161 5.697 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.152 7.675 6.598 1.00 0.00 H new ATOM 0 HD1 TYR A 32 21.330 6.693 3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 32 23.413 9.370 5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 32 22.110 7.965 1.106 1.00 0.00 H new ATOM 0 HE2 TYR A 32 24.195 10.641 3.687 1.00 0.00 H new ATOM 0 HH TYR A 32 24.194 10.839 1.487 1.00 0.00 H new ATOM 485 N SER A 33 22.485 4.798 7.966 1.00 0.00 N ATOM 486 CA SER A 33 23.104 4.477 9.242 1.00 0.00 C ATOM 487 C SER A 33 24.133 3.369 9.085 1.00 0.00 C ATOM 488 O SER A 33 25.329 3.582 9.285 1.00 0.00 O ATOM 489 CB SER A 33 22.032 4.033 10.228 1.00 0.00 C ATOM 490 OG SER A 33 22.105 4.766 11.438 1.00 0.00 O ATOM 0 H SER A 33 21.527 4.460 7.872 1.00 0.00 H new ATOM 0 HA SER A 33 23.609 5.369 9.614 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.047 4.165 9.780 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.147 2.970 10.438 1.00 0.00 H new ATOM 0 HG SER A 33 21.403 4.459 12.049 1.00 0.00 H new ATOM 496 N PHE A 34 23.657 2.186 8.718 1.00 0.00 N ATOM 497 CA PHE A 34 24.536 1.041 8.523 1.00 0.00 C ATOM 498 C PHE A 34 25.500 1.318 7.379 1.00 0.00 C ATOM 499 O PHE A 34 26.518 0.643 7.224 1.00 0.00 O ATOM 500 CB PHE A 34 23.723 -0.221 8.228 1.00 0.00 C ATOM 501 CG PHE A 34 24.495 -1.491 8.438 1.00 0.00 C ATOM 502 CD1 PHE A 34 25.229 -1.684 9.597 1.00 0.00 C ATOM 503 CD2 PHE A 34 24.490 -2.490 7.478 1.00 0.00 C ATOM 504 CE1 PHE A 34 25.943 -2.850 9.796 1.00 0.00 C ATOM 505 CE2 PHE A 34 25.203 -3.658 7.670 1.00 0.00 C ATOM 506 CZ PHE A 34 25.931 -3.838 8.830 1.00 0.00 C ATOM 0 H PHE A 34 22.669 1.995 8.550 1.00 0.00 H new ATOM 0 HA PHE A 34 25.103 0.879 9.440 1.00 0.00 H new ATOM 0 HB2 PHE A 34 22.839 -0.232 8.866 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.371 -0.185 7.197 1.00 0.00 H new ATOM 0 HD1 PHE A 34 25.243 -0.914 10.354 1.00 0.00 H new ATOM 0 HD2 PHE A 34 23.922 -2.354 6.569 1.00 0.00 H new ATOM 0 HE1 PHE A 34 26.509 -2.989 10.705 1.00 0.00 H new ATOM 0 HE2 PHE A 34 25.191 -4.429 6.914 1.00 0.00 H new ATOM 0 HZ PHE A 34 26.490 -4.750 8.982 1.00 0.00 H new ATOM 516 N PHE A 35 25.159 2.320 6.581 1.00 0.00 N ATOM 517 CA PHE A 35 25.971 2.709 5.441 1.00 0.00 C ATOM 518 C PHE A 35 27.456 2.742 5.794 1.00 0.00 C ATOM 519 O PHE A 35 28.174 1.773 5.561 1.00 0.00 O ATOM 520 CB PHE A 35 25.520 4.077 4.918 1.00 0.00 C ATOM 521 CG PHE A 35 25.040 4.046 3.500 1.00 0.00 C ATOM 522 CD1 PHE A 35 24.477 2.899 2.965 1.00 0.00 C ATOM 523 CD2 PHE A 35 25.175 5.163 2.697 1.00 0.00 C ATOM 524 CE1 PHE A 35 24.056 2.870 1.649 1.00 0.00 C ATOM 525 CE2 PHE A 35 24.763 5.139 1.380 1.00 0.00 C ATOM 526 CZ PHE A 35 24.203 3.991 0.855 1.00 0.00 C ATOM 0 H PHE A 35 24.317 2.882 6.706 1.00 0.00 H new ATOM 0 HA PHE A 35 25.833 1.961 4.660 1.00 0.00 H new ATOM 0 HB2 PHE A 35 24.721 4.455 5.555 1.00 0.00 H new ATOM 0 HB3 PHE A 35 26.350 4.779 4.997 1.00 0.00 H new ATOM 0 HD1 PHE A 35 24.366 2.019 3.582 1.00 0.00 H new ATOM 0 HD2 PHE A 35 25.608 6.065 3.105 1.00 0.00 H new ATOM 0 HE1 PHE A 35 23.613 1.973 1.242 1.00 0.00 H new ATOM 0 HE2 PHE A 35 24.878 6.016 0.761 1.00 0.00 H new ATOM 0 HZ PHE A 35 23.880 3.970 -0.175 1.00 0.00 H new ATOM 536 N LYS A 36 27.898 3.868 6.346 1.00 0.00 N ATOM 537 CA LYS A 36 29.294 4.073 6.734 1.00 0.00 C ATOM 538 C LYS A 36 30.261 3.129 6.009 1.00 0.00 C ATOM 539 O LYS A 36 30.904 3.530 5.038 1.00 0.00 O ATOM 540 CB LYS A 36 29.454 3.949 8.251 1.00 0.00 C ATOM 541 CG LYS A 36 29.419 5.283 8.979 1.00 0.00 C ATOM 542 CD LYS A 36 27.999 5.812 9.104 1.00 0.00 C ATOM 543 CE LYS A 36 27.547 5.860 10.555 1.00 0.00 C ATOM 544 NZ LYS A 36 28.477 6.655 11.405 1.00 0.00 N ATOM 0 H LYS A 36 27.297 4.669 6.539 1.00 0.00 H new ATOM 0 HA LYS A 36 29.559 5.085 6.428 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.660 3.311 8.640 1.00 0.00 H new ATOM 0 HB3 LYS A 36 30.399 3.451 8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 36 29.855 5.169 9.972 1.00 0.00 H new ATOM 0 HG3 LYS A 36 30.033 6.007 8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 36 27.942 6.811 8.671 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.322 5.178 8.532 1.00 0.00 H new ATOM 0 HE2 LYS A 36 26.548 6.292 10.609 1.00 0.00 H new ATOM 0 HE3 LYS A 36 27.477 4.845 10.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 27.947 7.090 12.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 29.213 6.031 11.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 28.921 7.400 10.831 1.00 0.00 H new ATOM 558 N PRO A 37 30.385 1.864 6.456 1.00 0.00 N ATOM 559 CA PRO A 37 31.279 0.893 5.829 1.00 0.00 C ATOM 560 C PRO A 37 31.262 1.009 4.308 1.00 0.00 C ATOM 561 O PRO A 37 30.296 0.612 3.657 1.00 0.00 O ATOM 562 CB PRO A 37 30.717 -0.467 6.277 1.00 0.00 C ATOM 563 CG PRO A 37 29.545 -0.167 7.165 1.00 0.00 C ATOM 564 CD PRO A 37 29.672 1.270 7.585 1.00 0.00 C ATOM 0 HA PRO A 37 32.319 1.044 6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 37 30.411 -1.063 5.417 1.00 0.00 H new ATOM 0 HB3 PRO A 37 31.472 -1.043 6.812 1.00 0.00 H new ATOM 0 HG2 PRO A 37 28.607 -0.333 6.635 1.00 0.00 H new ATOM 0 HG3 PRO A 37 29.541 -0.824 8.034 1.00 0.00 H new ATOM 0 HD2 PRO A 37 28.699 1.735 7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 37 30.228 1.373 8.517 1.00 0.00 H new ATOM 572 N LYS A 38 32.330 1.571 3.748 1.00 0.00 N ATOM 573 CA LYS A 38 32.426 1.755 2.305 1.00 0.00 C ATOM 574 C LYS A 38 31.433 2.817 1.848 1.00 0.00 C ATOM 575 O LYS A 38 31.814 3.857 1.312 1.00 0.00 O ATOM 576 CB LYS A 38 32.156 0.437 1.574 1.00 0.00 C ATOM 577 CG LYS A 38 32.892 -0.755 2.166 1.00 0.00 C ATOM 578 CD LYS A 38 32.602 -2.029 1.387 1.00 0.00 C ATOM 579 CE LYS A 38 32.930 -3.270 2.202 1.00 0.00 C ATOM 580 NZ LYS A 38 31.754 -4.175 2.331 1.00 0.00 N ATOM 0 H LYS A 38 33.139 1.906 4.271 1.00 0.00 H new ATOM 0 HA LYS A 38 33.437 2.083 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 38 31.085 0.236 1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 38 32.443 0.547 0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 38 33.965 -0.561 2.162 1.00 0.00 H new ATOM 0 HG3 LYS A 38 32.596 -0.887 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 38 31.551 -2.049 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 38 33.185 -2.033 0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 38 33.752 -3.808 1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 38 33.271 -2.974 3.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 32.018 -5.009 2.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 30.978 -3.670 2.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 31.444 -4.478 1.386 1.00 0.00 H new ATOM 594 N HIS A 39 30.158 2.542 2.080 1.00 0.00 N ATOM 595 CA HIS A 39 29.086 3.459 1.717 1.00 0.00 C ATOM 596 C HIS A 39 29.522 4.913 1.880 1.00 0.00 C ATOM 597 O HIS A 39 30.084 5.509 0.960 1.00 0.00 O ATOM 598 CB HIS A 39 27.863 3.175 2.583 1.00 0.00 C ATOM 599 CG HIS A 39 27.233 1.849 2.273 1.00 0.00 C ATOM 600 ND1 HIS A 39 26.804 1.505 1.009 1.00 0.00 N ATOM 601 CD2 HIS A 39 26.978 0.773 3.058 1.00 0.00 C ATOM 602 CE1 HIS A 39 26.316 0.278 1.029 1.00 0.00 C ATOM 603 NE2 HIS A 39 26.410 -0.187 2.259 1.00 0.00 N ATOM 0 H HIS A 39 29.838 1.681 2.523 1.00 0.00 H new ATOM 0 HA HIS A 39 28.836 3.304 0.667 1.00 0.00 H new ATOM 0 HB2 HIS A 39 28.153 3.199 3.634 1.00 0.00 H new ATOM 0 HB3 HIS A 39 27.127 3.966 2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 39 27.184 0.688 4.115 1.00 0.00 H new ATOM 0 HE1 HIS A 39 25.909 -0.254 0.182 1.00 0.00 H new ATOM 0 HE2 HIS A 39 26.109 -1.112 2.567 1.00 0.00 H new