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+ -176:sc= 0 (180deg=-0.00696) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.963 K(o=-0.96,f=-4.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 68:sc= 0.771 USER MOD Single : A 29 HIS : no HE2:sc= -7.17! C(o=-7.2!,f=-9.3!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -2.4! C(o=-2.4!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.184 1.381 9.790 1.00 0.00 N ATOM 82 CA LYS A 6 -17.924 1.292 8.364 1.00 0.00 C ATOM 83 C LYS A 6 -17.089 2.488 7.938 1.00 0.00 C ATOM 84 O LYS A 6 -16.380 2.450 6.930 1.00 0.00 O ATOM 85 CB LYS A 6 -19.235 1.251 7.577 1.00 0.00 C ATOM 86 CG LYS A 6 -19.714 -0.159 7.265 1.00 0.00 C ATOM 87 CD LYS A 6 -20.790 -0.610 8.239 1.00 0.00 C ATOM 88 CE LYS A 6 -22.179 -0.258 7.734 1.00 0.00 C ATOM 89 NZ LYS A 6 -23.226 -1.132 8.334 1.00 0.00 N ATOM 0 HA LYS A 6 -17.379 0.372 8.154 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -20.007 1.770 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -19.105 1.797 6.642 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -20.104 -0.195 6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.871 -0.849 7.308 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.718 -1.687 8.389 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.624 -0.141 9.209 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.397 0.784 7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -22.205 -0.353 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -24.159 -0.860 7.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -23.032 -2.124 8.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -23.218 -1.023 9.368 1.00 0.00 H new ATOM 103 N ALA A 7 -17.160 3.544 8.744 1.00 0.00 N ATOM 104 CA ALA A 7 -16.400 4.755 8.488 1.00 0.00 C ATOM 105 C ALA A 7 -15.021 4.628 9.108 1.00 0.00 C ATOM 106 O ALA A 7 -14.023 5.064 8.535 1.00 0.00 O ATOM 107 CB ALA A 7 -17.131 5.969 9.041 1.00 0.00 C ATOM 0 H ALA A 7 -17.740 3.581 9.582 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.292 4.890 7.412 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.548 6.868 8.840 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.107 6.055 8.562 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.263 5.855 10.117 1.00 0.00 H new ATOM 113 N ILE A 8 -14.976 4.007 10.282 1.00 0.00 N ATOM 114 CA ILE A 8 -13.718 3.794 10.979 1.00 0.00 C ATOM 115 C ILE A 8 -12.838 2.845 10.174 1.00 0.00 C ATOM 116 O ILE A 8 -11.611 2.901 10.249 1.00 0.00 O ATOM 117 CB ILE A 8 -13.947 3.232 12.402 1.00 0.00 C ATOM 118 CG1 ILE A 8 -12.816 3.668 13.335 1.00 0.00 C ATOM 119 CG2 ILE A 8 -14.069 1.713 12.385 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.309 4.285 14.626 1.00 0.00 C ATOM 0 H ILE A 8 -15.796 3.644 10.768 1.00 0.00 H new ATOM 0 HA ILE A 8 -13.218 4.757 11.080 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.887 3.638 12.776 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.193 2.804 13.568 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.183 4.387 12.815 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.229 1.349 13.400 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -14.912 1.423 11.758 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.153 1.279 11.985 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.456 4.572 15.241 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -13.908 5.168 14.402 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.919 3.560 15.166 1.00 0.00 H new ATOM 132 N LYS A 9 -13.484 1.985 9.390 1.00 0.00 N ATOM 133 CA LYS A 9 -12.772 1.034 8.551 1.00 0.00 C ATOM 134 C LYS A 9 -12.153 1.754 7.364 1.00 0.00 C ATOM 135 O LYS A 9 -10.950 1.659 7.121 1.00 0.00 O ATOM 136 CB LYS A 9 -13.718 -0.065 8.064 1.00 0.00 C ATOM 137 CG LYS A 9 -13.019 -1.380 7.762 1.00 0.00 C ATOM 138 CD LYS A 9 -13.627 -2.527 8.551 1.00 0.00 C ATOM 139 CE LYS A 9 -15.078 -2.759 8.162 1.00 0.00 C ATOM 140 NZ LYS A 9 -15.912 -3.158 9.329 1.00 0.00 N ATOM 0 H LYS A 9 -14.500 1.930 9.321 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.981 0.572 9.141 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.483 -0.236 8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.230 0.280 7.165 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.088 -1.594 6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.959 -1.293 8.002 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.052 -3.436 8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.565 -2.311 9.617 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.485 -1.849 7.720 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.129 -3.535 7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.894 -3.306 9.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.540 -4.040 9.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.885 -2.407 10.048 1.00 0.00 H new ATOM 154 N LYS A 10 -12.985 2.490 6.635 1.00 0.00 N ATOM 155 CA LYS A 10 -12.515 3.246 5.483 1.00 0.00 C ATOM 156 C LYS A 10 -11.462 4.254 5.918 1.00 0.00 C ATOM 157 O LYS A 10 -10.475 4.483 5.215 1.00 0.00 O ATOM 158 CB LYS A 10 -13.681 3.962 4.796 1.00 0.00 C ATOM 159 CG LYS A 10 -14.074 3.344 3.463 1.00 0.00 C ATOM 160 CD LYS A 10 -13.037 3.627 2.390 1.00 0.00 C ATOM 161 CE LYS A 10 -13.037 5.092 1.987 1.00 0.00 C ATOM 162 NZ LYS A 10 -14.192 5.429 1.109 1.00 0.00 N ATOM 0 H LYS A 10 -13.984 2.578 6.821 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.070 2.552 4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.545 3.952 5.461 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.413 5.007 4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -14.192 2.267 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.041 3.738 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.048 3.349 2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.239 3.008 1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.068 5.714 2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.107 5.325 1.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.117 6.420 0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.187 4.807 0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.079 5.296 1.636 1.00 0.00 H new ATOM 176 N ALA A 11 -11.666 4.840 7.093 1.00 0.00 N ATOM 177 CA ALA A 11 -10.721 5.805 7.631 1.00 0.00 C ATOM 178 C ALA A 11 -9.455 5.097 8.079 1.00 0.00 C ATOM 179 O ALA A 11 -8.345 5.573 7.843 1.00 0.00 O ATOM 180 CB ALA A 11 -11.342 6.579 8.785 1.00 0.00 C ATOM 0 H ALA A 11 -12.476 4.663 7.688 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.464 6.518 6.847 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.619 7.296 9.173 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.226 7.110 8.433 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.627 5.886 9.577 1.00 0.00 H new ATOM 186 N GLY A 12 -9.629 3.940 8.707 1.00 0.00 N ATOM 187 CA GLY A 12 -8.490 3.169 9.153 1.00 0.00 C ATOM 188 C GLY A 12 -7.679 2.660 7.981 1.00 0.00 C ATOM 189 O GLY A 12 -6.561 2.172 8.150 1.00 0.00 O ATOM 0 H GLY A 12 -10.537 3.525 8.914 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.860 3.785 9.794 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.831 2.327 9.755 1.00 0.00 H new ATOM 193 N ALA A 13 -8.246 2.786 6.781 1.00 0.00 N ATOM 194 CA ALA A 13 -7.571 2.347 5.568 1.00 0.00 C ATOM 195 C ALA A 13 -6.609 3.420 5.074 1.00 0.00 C ATOM 196 O ALA A 13 -5.420 3.163 4.877 1.00 0.00 O ATOM 197 CB ALA A 13 -8.591 2.007 4.491 1.00 0.00 C ATOM 0 H ALA A 13 -9.170 3.189 6.627 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.995 1.450 5.796 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.073 1.680 3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.242 1.208 4.846 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.190 2.889 4.266 1.00 0.00 H new ATOM 203 N ALA A 14 -7.129 4.630 4.888 1.00 0.00 N ATOM 204 CA ALA A 14 -6.312 5.746 4.429 1.00 0.00 C ATOM 205 C ALA A 14 -5.345 6.186 5.521 1.00 0.00 C ATOM 206 O ALA A 14 -4.186 6.504 5.251 1.00 0.00 O ATOM 207 CB ALA A 14 -7.195 6.908 3.998 1.00 0.00 C ATOM 0 H ALA A 14 -8.110 4.861 5.048 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.730 5.416 3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.570 7.734 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.847 6.588 3.185 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.802 7.236 4.842 1.00 0.00 H new ATOM 213 N ILE A 15 -5.828 6.191 6.758 1.00 0.00 N ATOM 214 CA ILE A 15 -5.006 6.579 7.895 1.00 0.00 C ATOM 215 C ILE A 15 -3.896 5.562 8.125 1.00 0.00 C ATOM 216 O ILE A 15 -2.761 5.924 8.433 1.00 0.00 O ATOM 217 CB ILE A 15 -5.845 6.709 9.180 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.904 7.799 9.014 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.947 7.011 10.370 1.00 0.00 C ATOM 220 CD1 ILE A 15 -6.325 9.161 8.701 1.00 0.00 C ATOM 0 H ILE A 15 -6.785 5.931 6.998 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.571 7.551 7.661 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.352 5.762 9.364 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.588 7.511 8.215 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.493 7.865 9.929 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.554 7.100 11.271 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.227 6.203 10.497 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.416 7.947 10.197 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.133 9.885 8.597 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.664 9.470 9.510 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.760 9.111 7.770 1.00 0.00 H new ATOM 232 N GLY A 16 -4.233 4.288 7.962 1.00 0.00 N ATOM 233 CA GLY A 16 -3.254 3.235 8.145 1.00 0.00 C ATOM 234 C GLY A 16 -2.108 3.345 7.161 1.00 0.00 C ATOM 235 O GLY A 16 -0.966 3.024 7.490 1.00 0.00 O ATOM 0 H GLY A 16 -5.167 3.966 7.706 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.863 3.277 9.162 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.739 2.266 8.029 1.00 0.00 H new ATOM 239 N LYS A 17 -2.414 3.808 5.953 1.00 0.00 N ATOM 240 CA LYS A 17 -1.398 3.967 4.919 1.00 0.00 C ATOM 241 C LYS A 17 -0.398 5.050 5.317 1.00 0.00 C ATOM 242 O LYS A 17 0.812 4.876 5.168 1.00 0.00 O ATOM 243 CB LYS A 17 -2.062 4.304 3.575 1.00 0.00 C ATOM 244 CG LYS A 17 -1.261 5.257 2.701 1.00 0.00 C ATOM 245 CD LYS A 17 -1.455 6.702 3.133 1.00 0.00 C ATOM 246 CE LYS A 17 -2.109 7.530 2.038 1.00 0.00 C ATOM 247 NZ LYS A 17 -2.853 8.694 2.591 1.00 0.00 N ATOM 0 H LYS A 17 -3.355 4.079 5.667 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.855 3.028 4.810 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.229 3.379 3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.041 4.742 3.767 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.203 4.999 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.566 5.143 1.661 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.071 6.734 4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.490 7.138 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.345 7.883 1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.792 6.901 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.284 9.232 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.599 8.356 3.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.197 9.308 3.115 1.00 0.00 H new ATOM 261 N GLY A 18 -0.913 6.162 5.827 1.00 0.00 N ATOM 262 CA GLY A 18 -0.052 7.255 6.244 1.00 0.00 C ATOM 263 C GLY A 18 0.962 6.824 7.285 1.00 0.00 C ATOM 264 O GLY A 18 2.133 7.196 7.213 1.00 0.00 O ATOM 0 H GLY A 18 -1.911 6.328 5.960 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.470 7.655 5.375 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.663 8.062 6.648 1.00 0.00 H new ATOM 268 N LEU A 19 0.511 6.035 8.256 1.00 0.00 N ATOM 269 CA LEU A 19 1.387 5.550 9.316 1.00 0.00 C ATOM 270 C LEU A 19 2.499 4.680 8.740 1.00 0.00 C ATOM 271 O LEU A 19 3.662 4.800 9.127 1.00 0.00 O ATOM 272 CB LEU A 19 0.586 4.755 10.350 1.00 0.00 C ATOM 273 CG LEU A 19 -0.674 5.449 10.871 1.00 0.00 C ATOM 274 CD1 LEU A 19 -1.116 4.834 12.190 1.00 0.00 C ATOM 275 CD2 LEU A 19 -0.432 6.943 11.032 1.00 0.00 C ATOM 0 H LEU A 19 -0.456 5.718 8.330 1.00 0.00 H new ATOM 0 HA LEU A 19 1.837 6.414 9.805 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.300 3.800 9.909 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.236 4.533 11.197 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.472 5.306 10.142 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.013 5.341 12.545 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.331 3.775 12.044 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.321 4.945 12.928 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.339 7.421 11.403 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.380 7.106 11.741 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.164 7.374 10.067 1.00 0.00 H new ATOM 287 N ARG A 20 2.133 3.807 7.810 1.00 0.00 N ATOM 288 CA ARG A 20 3.095 2.917 7.173 1.00 0.00 C ATOM 289 C ARG A 20 4.140 3.712 6.398 1.00 0.00 C ATOM 290 O ARG A 20 5.277 3.270 6.235 1.00 0.00 O ATOM 291 CB ARG A 20 2.375 1.945 6.236 1.00 0.00 C ATOM 292 CG ARG A 20 3.313 1.013 5.486 1.00 0.00 C ATOM 293 CD ARG A 20 3.027 -0.443 5.815 1.00 0.00 C ATOM 294 NE ARG A 20 3.418 -1.337 4.730 1.00 0.00 N ATOM 295 CZ ARG A 20 3.207 -2.649 4.747 1.00 0.00 C ATOM 296 NH1 ARG A 20 2.608 -3.213 5.787 1.00 0.00 N ATOM 297 NH2 ARG A 20 3.592 -3.400 3.723 1.00 0.00 N ATOM 0 H ARG A 20 1.174 3.696 7.479 1.00 0.00 H new ATOM 0 HA ARG A 20 3.603 2.350 7.953 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.671 1.348 6.816 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.790 2.515 5.515 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.206 1.173 4.413 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.346 1.250 5.743 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.561 -0.721 6.724 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.964 -0.566 6.020 1.00 0.00 H new ATOM 0 HE ARG A 20 3.878 -0.933 3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.308 -2.640 6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.447 -4.220 5.798 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.051 -2.971 2.920 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.429 -4.407 3.739 1.00 0.00 H new ATOM 311 N ALA A 21 3.746 4.890 5.921 1.00 0.00 N ATOM 312 CA ALA A 21 4.647 5.751 5.164 1.00 0.00 C ATOM 313 C ALA A 21 5.753 6.306 6.055 1.00 0.00 C ATOM 314 O ALA A 21 6.919 6.347 5.663 1.00 0.00 O ATOM 315 CB ALA A 21 3.871 6.887 4.516 1.00 0.00 C ATOM 0 H ALA A 21 2.807 5.269 6.046 1.00 0.00 H new ATOM 0 HA ALA A 21 5.112 5.150 4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.556 7.522 3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.121 6.476 3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.379 7.479 5.288 1.00 0.00 H new ATOM 321 N ILE A 22 5.377 6.733 7.256 1.00 0.00 N ATOM 322 CA ILE A 22 6.334 7.288 8.206 1.00 0.00 C ATOM 323 C ILE A 22 7.254 6.203 8.756 1.00 0.00 C ATOM 324 O ILE A 22 8.462 6.402 8.876 1.00 0.00 O ATOM 325 CB ILE A 22 5.617 7.993 9.378 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.986 9.301 8.900 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.586 8.254 10.523 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.472 9.284 8.917 1.00 0.00 C ATOM 0 H ILE A 22 4.415 6.705 7.595 1.00 0.00 H new ATOM 0 HA ILE A 22 6.932 8.022 7.665 1.00 0.00 H new ATOM 0 HB ILE A 22 4.827 7.338 9.745 1.00 0.00 H new ATOM 0 HG12 ILE A 22 5.339 10.117 9.530 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.328 9.511 7.886 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.060 8.751 11.338 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.993 7.307 10.878 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.399 8.891 10.174 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.093 10.244 8.566 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.110 8.490 8.264 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.122 9.106 9.934 1.00 0.00 H new ATOM 340 N ASN A 23 6.674 5.056 9.086 1.00 0.00 N ATOM 341 CA ASN A 23 7.443 3.940 9.622 1.00 0.00 C ATOM 342 C ASN A 23 8.620 3.610 8.709 1.00 0.00 C ATOM 343 O ASN A 23 9.782 3.768 9.089 1.00 0.00 O ATOM 344 CB ASN A 23 6.548 2.710 9.786 1.00 0.00 C ATOM 345 CG ASN A 23 7.275 1.545 10.429 1.00 0.00 C ATOM 346 OD1 ASN A 23 8.497 1.432 10.337 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.522 0.670 11.086 1.00 0.00 N ATOM 0 H ASN A 23 5.675 4.874 8.992 1.00 0.00 H new ATOM 0 HA ASN A 23 7.831 4.229 10.599 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.682 2.973 10.393 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.172 2.405 8.809 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.954 -0.135 11.540 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.512 0.803 11.137 1.00 0.00 H new ATOM 354 N ILE A 24 8.311 3.154 7.499 1.00 0.00 N ATOM 355 CA ILE A 24 9.343 2.806 6.532 1.00 0.00 C ATOM 356 C ILE A 24 10.323 3.957 6.345 1.00 0.00 C ATOM 357 O ILE A 24 11.512 3.740 6.117 1.00 0.00 O ATOM 358 CB ILE A 24 8.735 2.437 5.167 1.00 0.00 C ATOM 359 CG1 ILE A 24 9.842 2.125 4.159 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.850 3.566 4.657 1.00 0.00 C ATOM 361 CD1 ILE A 24 9.429 1.133 3.094 1.00 0.00 C ATOM 0 H ILE A 24 7.356 3.018 7.167 1.00 0.00 H new ATOM 0 HA ILE A 24 9.871 1.939 6.929 1.00 0.00 H new ATOM 0 HB ILE A 24 8.119 1.546 5.290 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.156 3.052 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.708 1.733 4.693 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.428 3.289 3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.043 3.745 5.368 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.445 4.473 4.547 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.264 0.960 2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.143 0.192 3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.582 1.531 2.535 1.00 0.00 H new ATOM 373 N ALA A 25 9.816 5.181 6.446 1.00 0.00 N ATOM 374 CA ALA A 25 10.654 6.362 6.289 1.00 0.00 C ATOM 375 C ALA A 25 11.647 6.472 7.436 1.00 0.00 C ATOM 376 O ALA A 25 12.841 6.672 7.219 1.00 0.00 O ATOM 377 CB ALA A 25 9.798 7.618 6.198 1.00 0.00 C ATOM 0 H ALA A 25 8.834 5.380 6.635 1.00 0.00 H new ATOM 0 HA ALA A 25 11.215 6.262 5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.442 8.490 6.081 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.131 7.542 5.340 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.208 7.723 7.108 1.00 0.00 H new ATOM 383 N SER A 26 11.150 6.318 8.657 1.00 0.00 N ATOM 384 CA SER A 26 12.004 6.379 9.832 1.00 0.00 C ATOM 385 C SER A 26 13.047 5.270 9.776 1.00 0.00 C ATOM 386 O SER A 26 14.028 5.285 10.520 1.00 0.00 O ATOM 387 CB SER A 26 11.169 6.251 11.107 1.00 0.00 C ATOM 388 OG SER A 26 11.777 6.935 12.189 1.00 0.00 O ATOM 0 H SER A 26 10.164 6.151 8.857 1.00 0.00 H new ATOM 0 HA SER A 26 12.511 7.344 9.845 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.171 6.654 10.933 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.048 5.198 11.361 1.00 0.00 H new ATOM 0 HG SER A 26 11.222 6.838 12.991 1.00 0.00 H new ATOM 394 N THR A 27 12.825 4.305 8.886 1.00 0.00 N ATOM 395 CA THR A 27 13.745 3.185 8.730 1.00 0.00 C ATOM 396 C THR A 27 14.809 3.492 7.682 1.00 0.00 C ATOM 397 O THR A 27 15.989 3.204 7.878 1.00 0.00 O ATOM 398 CB THR A 27 12.980 1.919 8.342 1.00 0.00 C ATOM 399 OG1 THR A 27 11.693 1.910 8.935 1.00 0.00 O ATOM 400 CG2 THR A 27 13.685 0.646 8.755 1.00 0.00 C ATOM 0 H THR A 27 12.017 4.278 8.264 1.00 0.00 H new ATOM 0 HA THR A 27 14.242 3.022 9.686 1.00 0.00 H new ATOM 0 HB THR A 27 12.913 1.942 7.254 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.142 2.612 8.531 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.090 -0.215 8.450 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.663 0.599 8.275 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.811 0.635 9.838 1.00 0.00 H new ATOM 408 N ALA A 28 14.381 4.074 6.566 1.00 0.00 N ATOM 409 CA ALA A 28 15.296 4.417 5.482 1.00 0.00 C ATOM 410 C ALA A 28 16.460 5.263 5.987 1.00 0.00 C ATOM 411 O ALA A 28 17.572 5.177 5.467 1.00 0.00 O ATOM 412 CB ALA A 28 14.551 5.149 4.375 1.00 0.00 C ATOM 0 H ALA A 28 13.407 4.318 6.388 1.00 0.00 H new ATOM 0 HA ALA A 28 15.705 3.490 5.081 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.245 5.399 3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.760 4.509 3.984 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.113 6.064 4.774 1.00 0.00 H new ATOM 418 N HIS A 29 16.197 6.081 7.000 1.00 0.00 N ATOM 419 CA HIS A 29 17.227 6.942 7.571 1.00 0.00 C ATOM 420 C HIS A 29 18.283 6.114 8.301 1.00 0.00 C ATOM 421 O HIS A 29 19.478 6.244 8.040 1.00 0.00 O ATOM 422 CB HIS A 29 16.593 7.971 8.521 1.00 0.00 C ATOM 423 CG HIS A 29 16.668 7.598 9.971 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.566 7.230 10.713 1.00 0.00 N ATOM 425 CD2 HIS A 29 17.725 7.538 10.815 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.941 6.960 11.951 1.00 0.00 C ATOM 427 NE2 HIS A 29 17.245 7.139 12.038 1.00 0.00 N ATOM 0 H HIS A 29 15.282 6.166 7.442 1.00 0.00 H new ATOM 0 HA HIS A 29 17.720 7.476 6.758 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.087 8.932 8.379 1.00 0.00 H new ATOM 0 HB3 HIS A 29 15.547 8.106 8.246 1.00 0.00 H new ATOM 0 HD1 HIS A 29 14.610 7.175 10.361 1.00 0.00 H new ATOM 0 HD2 HIS A 29 18.753 7.762 10.572 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.291 6.646 12.754 1.00 0.00 H new ATOM 436 N ASP A 30 17.828 5.265 9.217 1.00 0.00 N ATOM 437 CA ASP A 30 18.726 4.416 9.989 1.00 0.00 C ATOM 438 C ASP A 30 19.464 3.437 9.081 1.00 0.00 C ATOM 439 O ASP A 30 20.574 3.003 9.393 1.00 0.00 O ATOM 440 CB ASP A 30 17.945 3.649 11.056 1.00 0.00 C ATOM 441 CG ASP A 30 18.075 4.276 12.431 1.00 0.00 C ATOM 442 OD1 ASP A 30 19.218 4.415 12.915 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.033 4.626 13.025 1.00 0.00 O ATOM 0 H ASP A 30 16.840 5.147 9.442 1.00 0.00 H new ATOM 0 HA ASP A 30 19.461 5.056 10.477 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.893 3.611 10.775 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.302 2.620 11.094 1.00 0.00 H new ATOM 448 N VAL A 31 18.842 3.091 7.957 1.00 0.00 N ATOM 449 CA VAL A 31 19.444 2.164 7.008 1.00 0.00 C ATOM 450 C VAL A 31 20.403 2.886 6.072 1.00 0.00 C ATOM 451 O VAL A 31 21.450 2.352 5.707 1.00 0.00 O ATOM 452 CB VAL A 31 18.374 1.441 6.168 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.027 0.593 5.089 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.479 0.591 7.058 1.00 0.00 C ATOM 0 H VAL A 31 17.923 3.439 7.683 1.00 0.00 H new ATOM 0 HA VAL A 31 19.993 1.426 7.593 1.00 0.00 H new ATOM 0 HB VAL A 31 17.752 2.192 5.681 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.256 0.090 4.506 1.00 0.00 H new ATOM 0 HG12 VAL A 31 19.619 1.231 4.433 1.00 0.00 H new ATOM 0 HG13 VAL A 31 19.674 -0.151 5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.730 0.088 6.446 1.00 0.00 H new ATOM 0 HG22 VAL A 31 18.083 -0.153 7.577 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.982 1.229 7.789 1.00 0.00 H new ATOM 464 N TYR A 32 20.042 4.105 5.689 1.00 0.00 N ATOM 465 CA TYR A 32 20.878 4.900 4.799 1.00 0.00 C ATOM 466 C TYR A 32 22.142 5.354 5.516 1.00 0.00 C ATOM 467 O TYR A 32 23.114 5.769 4.886 1.00 0.00 O ATOM 468 CB TYR A 32 20.107 6.115 4.283 1.00 0.00 C ATOM 469 CG TYR A 32 19.573 5.943 2.880 1.00 0.00 C ATOM 470 CD1 TYR A 32 18.661 4.939 2.580 1.00 0.00 C ATOM 471 CD2 TYR A 32 19.981 6.787 1.854 1.00 0.00 C ATOM 472 CE1 TYR A 32 18.171 4.781 1.298 1.00 0.00 C ATOM 473 CE2 TYR A 32 19.495 6.635 0.570 1.00 0.00 C ATOM 474 CZ TYR A 32 18.591 5.631 0.297 1.00 0.00 C ATOM 475 OH TYR A 32 18.106 5.478 -0.982 1.00 0.00 O ATOM 0 H TYR A 32 19.178 4.563 5.980 1.00 0.00 H new ATOM 0 HA TYR A 32 21.160 4.276 3.951 1.00 0.00 H new ATOM 0 HB2 TYR A 32 19.275 6.319 4.957 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.760 6.987 4.310 1.00 0.00 H new ATOM 0 HD1 TYR A 32 18.330 4.271 3.362 1.00 0.00 H new ATOM 0 HD2 TYR A 32 20.690 7.575 2.064 1.00 0.00 H new ATOM 0 HE1 TYR A 32 17.462 3.995 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.822 7.300 -0.216 1.00 0.00 H new ATOM 0 HH TYR A 32 18.502 6.159 -1.566 1.00 0.00 H new ATOM 485 N SER A 33 22.116 5.271 6.839 1.00 0.00 N ATOM 486 CA SER A 33 23.251 5.668 7.658 1.00 0.00 C ATOM 487 C SER A 33 24.197 4.498 7.875 1.00 0.00 C ATOM 488 O SER A 33 25.377 4.566 7.531 1.00 0.00 O ATOM 489 CB SER A 33 22.759 6.196 9.000 1.00 0.00 C ATOM 490 OG SER A 33 23.731 7.024 9.616 1.00 0.00 O ATOM 0 H SER A 33 21.315 4.930 7.370 1.00 0.00 H new ATOM 0 HA SER A 33 23.795 6.456 7.137 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.837 6.759 8.856 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.522 5.360 9.657 1.00 0.00 H new ATOM 0 HG SER A 33 23.387 7.349 10.474 1.00 0.00 H new ATOM 496 N PHE A 34 23.667 3.417 8.433 1.00 0.00 N ATOM 497 CA PHE A 34 24.467 2.224 8.677 1.00 0.00 C ATOM 498 C PHE A 34 24.724 1.496 7.365 1.00 0.00 C ATOM 499 O PHE A 34 25.532 0.570 7.299 1.00 0.00 O ATOM 500 CB PHE A 34 23.764 1.295 9.668 1.00 0.00 C ATOM 501 CG PHE A 34 24.714 0.527 10.543 1.00 0.00 C ATOM 502 CD1 PHE A 34 25.418 1.167 11.551 1.00 0.00 C ATOM 503 CD2 PHE A 34 24.904 -0.832 10.357 1.00 0.00 C ATOM 504 CE1 PHE A 34 26.293 0.464 12.357 1.00 0.00 C ATOM 505 CE2 PHE A 34 25.779 -1.540 11.160 1.00 0.00 C ATOM 506 CZ PHE A 34 26.474 -0.891 12.161 1.00 0.00 C ATOM 0 H PHE A 34 22.692 3.342 8.724 1.00 0.00 H new ATOM 0 HA PHE A 34 25.420 2.527 9.110 1.00 0.00 H new ATOM 0 HB2 PHE A 34 23.098 1.885 10.298 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.141 0.592 9.116 1.00 0.00 H new ATOM 0 HD1 PHE A 34 25.281 2.227 11.708 1.00 0.00 H new ATOM 0 HD2 PHE A 34 24.363 -1.345 9.576 1.00 0.00 H new ATOM 0 HE1 PHE A 34 26.835 0.974 13.140 1.00 0.00 H new ATOM 0 HE2 PHE A 34 25.919 -2.600 11.004 1.00 0.00 H new ATOM 0 HZ PHE A 34 27.158 -1.442 12.790 1.00 0.00 H new ATOM 516 N PHE A 35 24.027 1.930 6.319 1.00 0.00 N ATOM 517 CA PHE A 35 24.169 1.337 5.000 1.00 0.00 C ATOM 518 C PHE A 35 25.625 1.007 4.712 1.00 0.00 C ATOM 519 O PHE A 35 26.030 -0.148 4.806 1.00 0.00 O ATOM 520 CB PHE A 35 23.642 2.300 3.933 1.00 0.00 C ATOM 521 CG PHE A 35 22.434 1.821 3.171 1.00 0.00 C ATOM 522 CD1 PHE A 35 22.001 0.502 3.240 1.00 0.00 C ATOM 523 CD2 PHE A 35 21.734 2.707 2.370 1.00 0.00 C ATOM 524 CE1 PHE A 35 20.897 0.084 2.521 1.00 0.00 C ATOM 525 CE2 PHE A 35 20.629 2.295 1.653 1.00 0.00 C ATOM 526 CZ PHE A 35 20.211 0.982 1.727 1.00 0.00 C ATOM 0 H PHE A 35 23.355 2.696 6.364 1.00 0.00 H new ATOM 0 HA PHE A 35 23.589 0.414 4.976 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.396 3.247 4.412 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.443 2.501 3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.533 -0.203 3.862 1.00 0.00 H new ATOM 0 HD2 PHE A 35 22.057 3.735 2.305 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.571 -0.944 2.580 1.00 0.00 H new ATOM 0 HE2 PHE A 35 20.092 2.999 1.035 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.348 0.657 1.165 1.00 0.00 H new ATOM 536 N LYS A 36 26.389 2.043 4.358 1.00 0.00 N ATOM 537 CA LYS A 36 27.816 1.918 4.038 1.00 0.00 C ATOM 538 C LYS A 36 28.219 0.478 3.715 1.00 0.00 C ATOM 539 O LYS A 36 28.379 0.125 2.547 1.00 0.00 O ATOM 540 CB LYS A 36 28.668 2.468 5.184 1.00 0.00 C ATOM 541 CG LYS A 36 29.073 3.921 5.000 1.00 0.00 C ATOM 542 CD LYS A 36 27.977 4.867 5.466 1.00 0.00 C ATOM 543 CE LYS A 36 28.350 5.551 6.772 1.00 0.00 C ATOM 544 NZ LYS A 36 27.781 6.923 6.862 1.00 0.00 N ATOM 0 H LYS A 36 26.035 2.997 4.284 1.00 0.00 H new ATOM 0 HA LYS A 36 27.997 2.508 3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.113 2.370 6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.567 1.859 5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 36 29.988 4.119 5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.294 4.108 3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 36 27.794 5.620 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.048 4.313 5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 36 27.991 4.954 7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 36 29.435 5.602 6.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 28.058 7.355 7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.143 7.501 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 26.744 6.873 6.806 1.00 0.00 H new ATOM 558 N PRO A 37 28.385 -0.381 4.738 1.00 0.00 N ATOM 559 CA PRO A 37 28.762 -1.781 4.535 1.00 0.00 C ATOM 560 C PRO A 37 27.883 -2.463 3.491 1.00 0.00 C ATOM 561 O PRO A 37 28.328 -3.367 2.784 1.00 0.00 O ATOM 562 CB PRO A 37 28.560 -2.426 5.916 1.00 0.00 C ATOM 563 CG PRO A 37 27.839 -1.407 6.737 1.00 0.00 C ATOM 564 CD PRO A 37 28.206 -0.072 6.160 1.00 0.00 C ATOM 0 HA PRO A 37 29.782 -1.876 4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.981 -3.346 5.837 1.00 0.00 H new ATOM 0 HB3 PRO A 37 29.516 -2.689 6.369 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.761 -1.566 6.697 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.132 -1.473 7.785 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.422 0.668 6.319 1.00 0.00 H new ATOM 0 HD3 PRO A 37 29.117 0.327 6.607 1.00 0.00 H new ATOM 572 N LYS A 38 26.635 -2.016 3.395 1.00 0.00 N ATOM 573 CA LYS A 38 25.691 -2.573 2.433 1.00 0.00 C ATOM 574 C LYS A 38 25.813 -1.859 1.092 1.00 0.00 C ATOM 575 O LYS A 38 26.579 -2.275 0.223 1.00 0.00 O ATOM 576 CB LYS A 38 24.258 -2.451 2.957 1.00 0.00 C ATOM 577 CG LYS A 38 23.198 -2.761 1.913 1.00 0.00 C ATOM 578 CD LYS A 38 23.037 -4.258 1.707 1.00 0.00 C ATOM 579 CE LYS A 38 23.917 -4.761 0.574 1.00 0.00 C ATOM 580 NZ LYS A 38 23.167 -4.866 -0.708 1.00 0.00 N ATOM 0 H LYS A 38 26.253 -1.268 3.973 1.00 0.00 H new ATOM 0 HA LYS A 38 25.928 -3.628 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 38 24.131 -3.127 3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.102 -1.439 3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 38 22.245 -2.331 2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 38 23.469 -2.290 0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 38 23.292 -4.783 2.628 1.00 0.00 H new ATOM 0 HD3 LYS A 38 21.994 -4.486 1.488 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.763 -4.086 0.445 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.325 -5.737 0.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.803 -5.212 -1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 22.374 -5.529 -0.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.800 -3.930 -0.973 1.00 0.00 H new ATOM 594 N HIS A 39 25.055 -0.780 0.935 1.00 0.00 N ATOM 595 CA HIS A 39 25.078 -0.001 -0.296 1.00 0.00 C ATOM 596 C HIS A 39 25.126 -0.916 -1.517 1.00 0.00 C ATOM 597 O HIS A 39 24.922 -2.125 -1.407 1.00 0.00 O ATOM 598 CB HIS A 39 26.285 0.942 -0.296 1.00 0.00 C ATOM 599 CG HIS A 39 25.954 2.337 0.135 1.00 0.00 C ATOM 600 ND1 HIS A 39 24.917 2.632 0.995 1.00 0.00 N ATOM 601 CD2 HIS A 39 26.533 3.521 -0.174 1.00 0.00 C ATOM 602 CE1 HIS A 39 24.871 3.937 1.194 1.00 0.00 C ATOM 603 NE2 HIS A 39 25.840 4.499 0.497 1.00 0.00 N ATOM 0 H HIS A 39 24.416 -0.425 1.646 1.00 0.00 H new ATOM 0 HA HIS A 39 24.163 0.589 -0.347 1.00 0.00 H new ATOM 0 HB2 HIS A 39 27.051 0.538 0.366 1.00 0.00 H new ATOM 0 HB3 HIS A 39 26.713 0.972 -1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 39 27.381 3.669 -0.826 1.00 0.00 H new ATOM 0 HE1 HIS A 39 24.161 4.456 1.821 1.00 0.00 H new ATOM 0 HE2 HIS A 39 26.042 5.498 0.462 1.00 0.00 H new