USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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+ 162:sc= -0.184 (180deg=-0.88) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.3 K(o=-0.3,f=-1.9!) USER MOD Single : A 26 SER OG : rot 4:sc= 0.883 USER MOD Single : A 27 THR OG1 : rot 61:sc= -2.88! USER MOD Single : A 29 HIS : no HD1:sc= -2.03! K(o=-2!,f=-1.4) 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+ -129:sc= -0.179 (180deg=-0.862) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= -10.9! C(o=-11!,f=-19!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -16.535 -1.295 7.401 1.00 0.00 N ATOM 82 CA LYS A 6 -16.149 -0.405 6.320 1.00 0.00 C ATOM 83 C LYS A 6 -15.854 0.972 6.891 1.00 0.00 C ATOM 84 O LYS A 6 -15.084 1.750 6.323 1.00 0.00 O ATOM 85 CB LYS A 6 -17.250 -0.319 5.260 1.00 0.00 C ATOM 86 CG LYS A 6 -16.731 -0.458 3.838 1.00 0.00 C ATOM 87 CD LYS A 6 -16.482 -1.914 3.477 1.00 0.00 C ATOM 88 CE LYS A 6 -16.405 -2.109 1.972 1.00 0.00 C ATOM 89 NZ LYS A 6 -16.017 -0.854 1.269 1.00 0.00 N ATOM 0 HA LYS A 6 -15.255 -0.800 5.837 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.987 -1.100 5.448 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -17.766 0.636 5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.452 -0.027 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -15.806 0.108 3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.553 -2.250 3.937 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -17.281 -2.533 3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.681 -2.892 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.371 -2.450 1.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.681 -1.082 0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.841 -0.223 1.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.258 -0.380 1.799 1.00 0.00 H new ATOM 103 N ALA A 7 -16.450 1.248 8.046 1.00 0.00 N ATOM 104 CA ALA A 7 -16.236 2.512 8.730 1.00 0.00 C ATOM 105 C ALA A 7 -14.943 2.429 9.518 1.00 0.00 C ATOM 106 O ALA A 7 -14.147 3.368 9.540 1.00 0.00 O ATOM 107 CB ALA A 7 -17.407 2.834 9.647 1.00 0.00 C ATOM 0 H ALA A 7 -17.085 0.611 8.526 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.164 3.315 7.996 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.225 3.784 10.149 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.322 2.903 9.058 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.514 2.045 10.392 1.00 0.00 H new ATOM 113 N ILE A 8 -14.734 1.274 10.138 1.00 0.00 N ATOM 114 CA ILE A 8 -13.526 1.030 10.902 1.00 0.00 C ATOM 115 C ILE A 8 -12.316 1.121 9.978 1.00 0.00 C ATOM 116 O ILE A 8 -11.277 1.671 10.344 1.00 0.00 O ATOM 117 CB ILE A 8 -13.582 -0.358 11.594 1.00 0.00 C ATOM 118 CG1 ILE A 8 -14.033 -0.202 13.047 1.00 0.00 C ATOM 119 CG2 ILE A 8 -12.241 -1.080 11.529 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.945 -1.482 13.847 1.00 0.00 C ATOM 0 H ILE A 8 -15.390 0.493 10.124 1.00 0.00 H new ATOM 0 HA ILE A 8 -13.440 1.787 11.682 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.307 -0.968 11.055 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.422 0.561 13.529 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -15.062 0.157 13.063 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.324 -2.047 12.025 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.958 -1.230 10.487 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.480 -0.480 12.029 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.280 -1.297 14.868 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.578 -2.242 13.389 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -12.913 -1.831 13.862 1.00 0.00 H new ATOM 132 N LYS A 9 -12.472 0.584 8.774 1.00 0.00 N ATOM 133 CA LYS A 9 -11.408 0.609 7.781 1.00 0.00 C ATOM 134 C LYS A 9 -11.040 2.046 7.446 1.00 0.00 C ATOM 135 O LYS A 9 -9.864 2.397 7.366 1.00 0.00 O ATOM 136 CB LYS A 9 -11.844 -0.127 6.513 1.00 0.00 C ATOM 137 CG LYS A 9 -10.688 -0.514 5.606 1.00 0.00 C ATOM 138 CD LYS A 9 -10.676 -2.009 5.331 1.00 0.00 C ATOM 139 CE LYS A 9 -11.994 -2.475 4.731 1.00 0.00 C ATOM 140 NZ LYS A 9 -12.204 -3.937 4.916 1.00 0.00 N ATOM 0 H LYS A 9 -13.328 0.125 8.462 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.535 0.105 8.195 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.390 -1.027 6.795 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.536 0.505 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.764 0.030 4.665 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.746 -0.220 6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.860 -2.248 4.649 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.486 -2.549 6.258 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.816 -1.929 5.194 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.012 -2.238 3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.113 -4.213 4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.433 -4.460 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.212 -4.161 5.932 1.00 0.00 H new ATOM 154 N LYS A 10 -12.063 2.872 7.255 1.00 0.00 N ATOM 155 CA LYS A 10 -11.856 4.278 6.934 1.00 0.00 C ATOM 156 C LYS A 10 -10.912 4.931 7.936 1.00 0.00 C ATOM 157 O LYS A 10 -10.026 5.698 7.558 1.00 0.00 O ATOM 158 CB LYS A 10 -13.194 5.021 6.911 1.00 0.00 C ATOM 159 CG LYS A 10 -14.219 4.398 5.977 1.00 0.00 C ATOM 160 CD LYS A 10 -14.769 5.416 4.993 1.00 0.00 C ATOM 161 CE LYS A 10 -13.980 5.416 3.694 1.00 0.00 C ATOM 162 NZ LYS A 10 -13.236 6.690 3.497 1.00 0.00 N ATOM 0 H LYS A 10 -13.042 2.592 7.317 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.401 4.336 5.945 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.603 5.047 7.921 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.021 6.054 6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.761 3.574 5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.037 3.977 6.562 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.816 5.194 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.737 6.410 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.278 4.582 3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.660 5.259 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.711 6.650 2.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.908 7.484 3.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.569 6.828 4.283 1.00 0.00 H new ATOM 176 N ALA A 11 -11.098 4.620 9.213 1.00 0.00 N ATOM 177 CA ALA A 11 -10.249 5.179 10.258 1.00 0.00 C ATOM 178 C ALA A 11 -8.823 4.668 10.116 1.00 0.00 C ATOM 179 O ALA A 11 -7.869 5.445 10.147 1.00 0.00 O ATOM 180 CB ALA A 11 -10.803 4.852 11.637 1.00 0.00 C ATOM 0 H ALA A 11 -11.825 3.988 9.549 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.238 6.263 10.146 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.153 5.279 12.401 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.804 5.272 11.736 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.849 3.770 11.763 1.00 0.00 H new ATOM 186 N GLY A 12 -8.686 3.361 9.939 1.00 0.00 N ATOM 187 CA GLY A 12 -7.372 2.781 9.770 1.00 0.00 C ATOM 188 C GLY A 12 -6.770 3.152 8.429 1.00 0.00 C ATOM 189 O GLY A 12 -5.615 2.830 8.147 1.00 0.00 O ATOM 0 H GLY A 12 -9.459 2.696 9.910 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.717 3.122 10.571 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.438 1.696 9.853 1.00 0.00 H new ATOM 193 N ALA A 13 -7.557 3.838 7.602 1.00 0.00 N ATOM 194 CA ALA A 13 -7.099 4.258 6.284 1.00 0.00 C ATOM 195 C ALA A 13 -6.391 5.605 6.362 1.00 0.00 C ATOM 196 O ALA A 13 -5.380 5.828 5.694 1.00 0.00 O ATOM 197 CB ALA A 13 -8.269 4.330 5.314 1.00 0.00 C ATOM 0 H ALA A 13 -8.514 4.113 7.823 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.387 3.518 5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.910 4.645 4.334 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.734 3.348 5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.002 5.049 5.681 1.00 0.00 H new ATOM 203 N ALA A 14 -6.928 6.501 7.183 1.00 0.00 N ATOM 204 CA ALA A 14 -6.348 7.827 7.351 1.00 0.00 C ATOM 205 C ALA A 14 -5.164 7.783 8.308 1.00 0.00 C ATOM 206 O ALA A 14 -4.171 8.483 8.114 1.00 0.00 O ATOM 207 CB ALA A 14 -7.401 8.807 7.844 1.00 0.00 C ATOM 0 H ALA A 14 -7.764 6.332 7.742 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.985 8.168 6.381 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.952 9.793 7.965 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.213 8.864 7.119 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.794 8.467 8.802 1.00 0.00 H new ATOM 213 N ILE A 15 -5.271 6.950 9.334 1.00 0.00 N ATOM 214 CA ILE A 15 -4.200 6.810 10.310 1.00 0.00 C ATOM 215 C ILE A 15 -3.108 5.899 9.768 1.00 0.00 C ATOM 216 O ILE A 15 -1.934 6.046 10.109 1.00 0.00 O ATOM 217 CB ILE A 15 -4.717 6.247 11.648 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.006 6.960 12.063 1.00 0.00 C ATOM 219 CG2 ILE A 15 -3.655 6.392 12.730 1.00 0.00 C ATOM 220 CD1 ILE A 15 -5.786 8.386 12.522 1.00 0.00 C ATOM 0 H ILE A 15 -6.086 6.363 9.512 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.794 7.805 10.492 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.935 5.187 11.518 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.699 6.960 11.222 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.481 6.397 12.867 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.035 5.990 13.669 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.760 5.844 12.437 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.409 7.446 12.860 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.742 8.830 12.801 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.118 8.392 13.383 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.340 8.964 11.713 1.00 0.00 H new ATOM 232 N GLY A 16 -3.501 4.962 8.908 1.00 0.00 N ATOM 233 CA GLY A 16 -2.542 4.050 8.320 1.00 0.00 C ATOM 234 C GLY A 16 -1.769 4.695 7.188 1.00 0.00 C ATOM 235 O GLY A 16 -0.613 4.350 6.939 1.00 0.00 O ATOM 0 H GLY A 16 -4.466 4.821 8.610 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.846 3.711 9.087 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.062 3.167 7.948 1.00 0.00 H new ATOM 239 N LYS A 17 -2.406 5.644 6.503 1.00 0.00 N ATOM 240 CA LYS A 17 -1.765 6.345 5.398 1.00 0.00 C ATOM 241 C LYS A 17 -0.786 7.386 5.924 1.00 0.00 C ATOM 242 O LYS A 17 0.293 7.579 5.363 1.00 0.00 O ATOM 243 CB LYS A 17 -2.813 7.013 4.505 1.00 0.00 C ATOM 244 CG LYS A 17 -3.673 8.031 5.234 1.00 0.00 C ATOM 245 CD LYS A 17 -2.945 9.355 5.404 1.00 0.00 C ATOM 246 CE LYS A 17 -3.693 10.491 4.726 1.00 0.00 C ATOM 247 NZ LYS A 17 -4.703 11.108 5.629 1.00 0.00 N ATOM 0 H LYS A 17 -3.362 5.942 6.695 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.215 5.615 4.804 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.309 7.505 3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.457 6.245 4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.598 8.191 4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.952 7.640 6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.831 9.575 6.465 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.942 9.277 4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.982 11.252 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.188 10.116 3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.191 11.878 5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.396 10.388 5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.228 11.489 6.472 1.00 0.00 H new ATOM 261 N GLY A 18 -1.165 8.047 7.013 1.00 0.00 N ATOM 262 CA GLY A 18 -0.303 9.051 7.607 1.00 0.00 C ATOM 263 C GLY A 18 0.978 8.442 8.137 1.00 0.00 C ATOM 264 O GLY A 18 2.076 8.883 7.791 1.00 0.00 O ATOM 0 H GLY A 18 -2.053 7.905 7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.065 9.812 6.864 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.832 9.552 8.418 1.00 0.00 H new ATOM 268 N LEU A 19 0.835 7.415 8.967 1.00 0.00 N ATOM 269 CA LEU A 19 1.987 6.726 9.535 1.00 0.00 C ATOM 270 C LEU A 19 2.768 6.014 8.438 1.00 0.00 C ATOM 271 O LEU A 19 3.960 5.742 8.584 1.00 0.00 O ATOM 272 CB LEU A 19 1.538 5.722 10.600 1.00 0.00 C ATOM 273 CG LEU A 19 1.646 6.217 12.044 1.00 0.00 C ATOM 274 CD1 LEU A 19 1.153 5.152 13.011 1.00 0.00 C ATOM 275 CD2 LEU A 19 3.081 6.610 12.363 1.00 0.00 C ATOM 0 H LEU A 19 -0.067 7.041 9.261 1.00 0.00 H new ATOM 0 HA LEU A 19 2.636 7.465 10.006 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.502 5.446 10.403 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.135 4.816 10.497 1.00 0.00 H new ATOM 0 HG LEU A 19 1.015 7.098 12.157 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.237 5.521 14.033 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.111 4.918 12.794 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.757 4.252 12.900 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.142 6.960 13.393 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.732 5.745 12.234 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.398 7.407 11.690 1.00 0.00 H new ATOM 287 N ARG A 20 2.085 5.722 7.334 1.00 0.00 N ATOM 288 CA ARG A 20 2.712 5.051 6.202 1.00 0.00 C ATOM 289 C ARG A 20 3.772 5.948 5.577 1.00 0.00 C ATOM 290 O ARG A 20 4.854 5.490 5.208 1.00 0.00 O ATOM 291 CB ARG A 20 1.662 4.678 5.155 1.00 0.00 C ATOM 292 CG ARG A 20 1.270 3.210 5.180 1.00 0.00 C ATOM 293 CD ARG A 20 0.249 2.890 4.099 1.00 0.00 C ATOM 294 NE ARG A 20 -0.119 1.475 4.091 1.00 0.00 N ATOM 295 CZ ARG A 20 -1.208 0.982 4.682 1.00 0.00 C ATOM 296 NH1 ARG A 20 -2.032 1.779 5.353 1.00 0.00 N ATOM 297 NH2 ARG A 20 -1.470 -0.316 4.609 1.00 0.00 N ATOM 0 H ARG A 20 1.098 5.940 7.201 1.00 0.00 H new ATOM 0 HA ARG A 20 3.188 4.139 6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.771 5.286 5.314 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.045 4.926 4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.157 2.592 5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.858 2.958 6.157 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.644 3.495 4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.655 3.164 3.125 1.00 0.00 H new ATOM 0 HE ARG A 20 0.496 0.824 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.834 2.777 5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.863 1.393 5.802 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.839 -0.936 4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.303 -0.694 5.061 1.00 0.00 H new ATOM 311 N ALA A 21 3.455 7.235 5.472 1.00 0.00 N ATOM 312 CA ALA A 21 4.378 8.207 4.904 1.00 0.00 C ATOM 313 C ALA A 21 5.601 8.366 5.797 1.00 0.00 C ATOM 314 O ALA A 21 6.735 8.396 5.319 1.00 0.00 O ATOM 315 CB ALA A 21 3.684 9.546 4.708 1.00 0.00 C ATOM 0 H ALA A 21 2.563 7.628 5.774 1.00 0.00 H new ATOM 0 HA ALA A 21 4.708 7.843 3.931 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.388 10.262 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.839 9.422 4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.328 9.915 5.670 1.00 0.00 H new ATOM 321 N ILE A 22 5.362 8.459 7.102 1.00 0.00 N ATOM 322 CA ILE A 22 6.442 8.605 8.068 1.00 0.00 C ATOM 323 C ILE A 22 7.258 7.323 8.158 1.00 0.00 C ATOM 324 O ILE A 22 8.429 7.343 8.536 1.00 0.00 O ATOM 325 CB ILE A 22 5.902 8.957 9.469 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.725 9.926 9.354 1.00 0.00 C ATOM 327 CG2 ILE A 22 7.005 9.554 10.331 1.00 0.00 C ATOM 328 CD1 ILE A 22 4.994 11.095 8.434 1.00 0.00 C ATOM 0 H ILE A 22 4.429 8.436 7.513 1.00 0.00 H new ATOM 0 HA ILE A 22 7.077 9.420 7.721 1.00 0.00 H new ATOM 0 HB ILE A 22 5.552 8.042 9.947 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.852 9.383 8.993 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.478 10.304 10.346 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.606 9.796 11.316 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.816 8.833 10.435 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.384 10.461 9.860 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.117 11.741 8.400 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.848 11.662 8.806 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.212 10.726 7.432 1.00 0.00 H new ATOM 340 N ASN A 23 6.630 6.209 7.800 1.00 0.00 N ATOM 341 CA ASN A 23 7.292 4.912 7.832 1.00 0.00 C ATOM 342 C ASN A 23 8.296 4.794 6.690 1.00 0.00 C ATOM 343 O ASN A 23 9.451 4.424 6.900 1.00 0.00 O ATOM 344 CB ASN A 23 6.259 3.788 7.737 1.00 0.00 C ATOM 345 CG ASN A 23 6.873 2.418 7.944 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.726 1.985 7.171 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.441 1.729 8.995 1.00 0.00 N ATOM 0 H ASN A 23 5.661 6.179 7.484 1.00 0.00 H new ATOM 0 HA ASN A 23 7.827 4.823 8.777 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.480 3.950 8.482 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.777 3.823 6.760 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.819 0.801 9.187 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.732 2.128 9.610 1.00 0.00 H new ATOM 354 N ILE A 24 7.846 5.117 5.482 1.00 0.00 N ATOM 355 CA ILE A 24 8.706 5.052 4.306 1.00 0.00 C ATOM 356 C ILE A 24 9.897 5.990 4.451 1.00 0.00 C ATOM 357 O ILE A 24 10.998 5.688 3.990 1.00 0.00 O ATOM 358 CB ILE A 24 7.937 5.414 3.022 1.00 0.00 C ATOM 359 CG1 ILE A 24 8.901 5.539 1.841 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.159 6.706 3.217 1.00 0.00 C ATOM 361 CD1 ILE A 24 9.730 4.297 1.600 1.00 0.00 C ATOM 0 H ILE A 24 6.893 5.426 5.292 1.00 0.00 H new ATOM 0 HA ILE A 24 9.059 4.024 4.228 1.00 0.00 H new ATOM 0 HB ILE A 24 7.228 4.615 2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.331 5.765 0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.569 6.383 2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.621 6.948 2.301 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.448 6.583 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.850 7.514 3.457 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.390 4.460 0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.328 4.081 2.485 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.071 3.454 1.393 1.00 0.00 H new ATOM 373 N ALA A 25 9.672 7.127 5.097 1.00 0.00 N ATOM 374 CA ALA A 25 10.733 8.102 5.304 1.00 0.00 C ATOM 375 C ALA A 25 11.664 7.648 6.416 1.00 0.00 C ATOM 376 O ALA A 25 12.868 7.897 6.375 1.00 0.00 O ATOM 377 CB ALA A 25 10.145 9.471 5.614 1.00 0.00 C ATOM 0 H ALA A 25 8.768 7.395 5.485 1.00 0.00 H new ATOM 0 HA ALA A 25 11.315 8.182 4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.952 10.188 5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.522 9.797 4.781 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.539 9.410 6.518 1.00 0.00 H new ATOM 383 N SER A 26 11.099 6.964 7.403 1.00 0.00 N ATOM 384 CA SER A 26 11.882 6.456 8.517 1.00 0.00 C ATOM 385 C SER A 26 12.583 5.160 8.123 1.00 0.00 C ATOM 386 O SER A 26 13.366 4.608 8.896 1.00 0.00 O ATOM 387 CB SER A 26 10.983 6.217 9.733 1.00 0.00 C ATOM 388 OG SER A 26 11.613 5.364 10.674 1.00 0.00 O ATOM 0 H SER A 26 10.103 6.750 7.453 1.00 0.00 H new ATOM 0 HA SER A 26 12.636 7.199 8.778 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.743 7.170 10.205 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.040 5.775 9.411 1.00 0.00 H new ATOM 0 HG SER A 26 12.524 5.162 10.374 1.00 0.00 H new ATOM 394 N THR A 27 12.299 4.681 6.912 1.00 0.00 N ATOM 395 CA THR A 27 12.909 3.450 6.421 1.00 0.00 C ATOM 396 C THR A 27 14.204 3.745 5.674 1.00 0.00 C ATOM 397 O THR A 27 15.274 3.267 6.053 1.00 0.00 O ATOM 398 CB THR A 27 11.938 2.698 5.511 1.00 0.00 C ATOM 399 OG1 THR A 27 10.971 3.579 4.971 1.00 0.00 O ATOM 400 CG2 THR A 27 11.198 1.585 6.218 1.00 0.00 C ATOM 0 H THR A 27 11.654 5.125 6.258 1.00 0.00 H new ATOM 0 HA THR A 27 13.143 2.823 7.282 1.00 0.00 H new ATOM 0 HB THR A 27 12.557 2.262 4.727 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.418 4.263 4.429 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.526 1.092 5.516 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.914 0.860 6.605 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.620 2.000 7.044 1.00 0.00 H new ATOM 408 N ALA A 28 14.101 4.536 4.611 1.00 0.00 N ATOM 409 CA ALA A 28 15.266 4.895 3.811 1.00 0.00 C ATOM 410 C ALA A 28 16.410 5.364 4.698 1.00 0.00 C ATOM 411 O ALA A 28 17.569 5.013 4.475 1.00 0.00 O ATOM 412 CB ALA A 28 14.904 5.971 2.798 1.00 0.00 C ATOM 0 H ALA A 28 13.223 4.940 4.284 1.00 0.00 H new ATOM 0 HA ALA A 28 15.595 4.006 3.273 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.785 6.227 2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.121 5.600 2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.547 6.858 3.321 1.00 0.00 H new ATOM 418 N HIS A 29 16.073 6.156 5.710 1.00 0.00 N ATOM 419 CA HIS A 29 17.069 6.670 6.638 1.00 0.00 C ATOM 420 C HIS A 29 17.634 5.531 7.485 1.00 0.00 C ATOM 421 O HIS A 29 18.847 5.421 7.672 1.00 0.00 O ATOM 422 CB HIS A 29 16.450 7.771 7.518 1.00 0.00 C ATOM 423 CG HIS A 29 16.513 7.510 8.994 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.398 7.512 9.806 1.00 0.00 N ATOM 425 CD2 HIS A 29 17.564 7.236 9.802 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.761 7.254 11.050 1.00 0.00 C ATOM 427 NE2 HIS A 29 17.069 7.082 11.074 1.00 0.00 N ATOM 0 H HIS A 29 15.118 6.455 5.907 1.00 0.00 H new ATOM 0 HA HIS A 29 17.893 7.111 6.077 1.00 0.00 H new ATOM 0 HB2 HIS A 29 16.958 8.712 7.308 1.00 0.00 H new ATOM 0 HB3 HIS A 29 15.407 7.901 7.231 1.00 0.00 H new ATOM 0 HD2 HIS A 29 18.598 7.154 9.502 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.100 7.194 11.902 1.00 0.00 H new ATOM 0 HE2 HIS A 29 17.623 6.869 11.903 1.00 0.00 H new ATOM 436 N ASP A 30 16.743 4.683 7.988 1.00 0.00 N ATOM 437 CA ASP A 30 17.144 3.548 8.809 1.00 0.00 C ATOM 438 C ASP A 30 17.960 2.553 7.994 1.00 0.00 C ATOM 439 O ASP A 30 18.679 1.723 8.551 1.00 0.00 O ATOM 440 CB ASP A 30 15.916 2.853 9.398 1.00 0.00 C ATOM 441 CG ASP A 30 15.487 3.456 10.720 1.00 0.00 C ATOM 442 OD1 ASP A 30 16.292 4.197 11.322 1.00 0.00 O ATOM 443 OD2 ASP A 30 14.348 3.187 11.155 1.00 0.00 O ATOM 0 H ASP A 30 15.737 4.761 7.841 1.00 0.00 H new ATOM 0 HA ASP A 30 17.764 3.923 9.623 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.091 2.917 8.688 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.134 1.794 9.539 1.00 0.00 H new ATOM 448 N VAL A 31 17.848 2.638 6.672 1.00 0.00 N ATOM 449 CA VAL A 31 18.581 1.739 5.791 1.00 0.00 C ATOM 450 C VAL A 31 20.044 2.143 5.695 1.00 0.00 C ATOM 451 O VAL A 31 20.928 1.395 6.103 1.00 0.00 O ATOM 452 CB VAL A 31 17.965 1.699 4.379 1.00 0.00 C ATOM 453 CG1 VAL A 31 18.790 0.812 3.459 1.00 0.00 C ATOM 454 CG2 VAL A 31 16.523 1.217 4.440 1.00 0.00 C ATOM 0 H VAL A 31 17.259 3.317 6.190 1.00 0.00 H new ATOM 0 HA VAL A 31 18.512 0.742 6.227 1.00 0.00 H new ATOM 0 HB VAL A 31 17.971 2.710 3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.339 0.797 2.467 1.00 0.00 H new ATOM 0 HG12 VAL A 31 19.805 1.204 3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 31 18.819 -0.201 3.860 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.104 1.195 3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.492 0.215 4.868 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.939 1.895 5.062 1.00 0.00 H new ATOM 464 N TYR A 32 20.297 3.332 5.167 1.00 0.00 N ATOM 465 CA TYR A 32 21.663 3.827 5.039 1.00 0.00 C ATOM 466 C TYR A 32 22.344 3.843 6.403 1.00 0.00 C ATOM 467 O TYR A 32 23.570 3.885 6.498 1.00 0.00 O ATOM 468 CB TYR A 32 21.673 5.226 4.410 1.00 0.00 C ATOM 469 CG TYR A 32 21.682 6.359 5.414 1.00 0.00 C ATOM 470 CD1 TYR A 32 20.498 6.840 5.958 1.00 0.00 C ATOM 471 CD2 TYR A 32 22.875 6.951 5.812 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.502 7.878 6.871 1.00 0.00 C ATOM 473 CE2 TYR A 32 22.887 7.987 6.725 1.00 0.00 C ATOM 474 CZ TYR A 32 21.698 8.448 7.251 1.00 0.00 C ATOM 475 OH TYR A 32 21.707 9.480 8.160 1.00 0.00 O ATOM 0 H TYR A 32 19.580 3.970 4.822 1.00 0.00 H new ATOM 0 HA TYR A 32 22.218 3.157 4.382 1.00 0.00 H new ATOM 0 HB2 TYR A 32 22.550 5.317 3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.797 5.330 3.770 1.00 0.00 H new ATOM 0 HD1 TYR A 32 19.559 6.396 5.663 1.00 0.00 H new ATOM 0 HD2 TYR A 32 23.808 6.595 5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 32 19.572 8.241 7.285 1.00 0.00 H new ATOM 0 HE2 TYR A 32 23.823 8.434 7.026 1.00 0.00 H new ATOM 0 HH TYR A 32 22.630 9.767 8.320 1.00 0.00 H new ATOM 485 N SER A 33 21.534 3.799 7.452 1.00 0.00 N ATOM 486 CA SER A 33 22.043 3.797 8.816 1.00 0.00 C ATOM 487 C SER A 33 22.479 2.395 9.219 1.00 0.00 C ATOM 488 O SER A 33 23.650 2.158 9.518 1.00 0.00 O ATOM 489 CB SER A 33 20.970 4.303 9.773 1.00 0.00 C ATOM 490 OG SER A 33 21.362 5.518 10.387 1.00 0.00 O ATOM 0 H SER A 33 20.517 3.764 7.383 1.00 0.00 H new ATOM 0 HA SER A 33 22.908 4.459 8.866 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.036 4.451 9.231 1.00 0.00 H new ATOM 0 HB3 SER A 33 20.778 3.551 10.538 1.00 0.00 H new ATOM 0 HG SER A 33 20.655 5.821 10.994 1.00 0.00 H new ATOM 496 N PHE A 34 21.530 1.466 9.205 1.00 0.00 N ATOM 497 CA PHE A 34 21.821 0.078 9.548 1.00 0.00 C ATOM 498 C PHE A 34 22.773 -0.512 8.516 1.00 0.00 C ATOM 499 O PHE A 34 23.376 -1.564 8.728 1.00 0.00 O ATOM 500 CB PHE A 34 20.526 -0.738 9.602 1.00 0.00 C ATOM 501 CG PHE A 34 20.644 -2.005 10.402 1.00 0.00 C ATOM 502 CD1 PHE A 34 20.978 -1.965 11.746 1.00 0.00 C ATOM 503 CD2 PHE A 34 20.417 -3.236 9.808 1.00 0.00 C ATOM 504 CE1 PHE A 34 21.084 -3.129 12.483 1.00 0.00 C ATOM 505 CE2 PHE A 34 20.522 -4.403 10.539 1.00 0.00 C ATOM 506 CZ PHE A 34 20.856 -4.350 11.879 1.00 0.00 C ATOM 0 H PHE A 34 20.556 1.647 8.961 1.00 0.00 H new ATOM 0 HA PHE A 34 22.291 0.043 10.531 1.00 0.00 H new ATOM 0 HB2 PHE A 34 19.736 -0.121 10.029 1.00 0.00 H new ATOM 0 HB3 PHE A 34 20.221 -0.987 8.586 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.158 -1.013 12.223 1.00 0.00 H new ATOM 0 HD2 PHE A 34 20.155 -3.283 8.761 1.00 0.00 H new ATOM 0 HE1 PHE A 34 21.345 -3.084 13.530 1.00 0.00 H new ATOM 0 HE2 PHE A 34 20.343 -5.356 10.064 1.00 0.00 H new ATOM 0 HZ PHE A 34 20.939 -5.261 12.453 1.00 0.00 H new ATOM 516 N PHE A 35 22.895 0.190 7.394 1.00 0.00 N ATOM 517 CA PHE A 35 23.761 -0.222 6.301 1.00 0.00 C ATOM 518 C PHE A 35 25.039 -0.880 6.812 1.00 0.00 C ATOM 519 O PHE A 35 25.123 -2.102 6.892 1.00 0.00 O ATOM 520 CB PHE A 35 24.106 0.994 5.434 1.00 0.00 C ATOM 521 CG PHE A 35 23.666 0.864 4.009 1.00 0.00 C ATOM 522 CD1 PHE A 35 22.553 0.112 3.673 1.00 0.00 C ATOM 523 CD2 PHE A 35 24.385 1.481 3.002 1.00 0.00 C ATOM 524 CE1 PHE A 35 22.168 -0.026 2.353 1.00 0.00 C ATOM 525 CE2 PHE A 35 24.004 1.353 1.681 1.00 0.00 C ATOM 526 CZ PHE A 35 22.896 0.596 1.357 1.00 0.00 C ATOM 0 H PHE A 35 22.394 1.061 7.219 1.00 0.00 H new ATOM 0 HA PHE A 35 23.226 -0.961 5.704 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.644 1.881 5.868 1.00 0.00 H new ATOM 0 HB3 PHE A 35 25.184 1.152 5.459 1.00 0.00 H new ATOM 0 HD1 PHE A 35 21.980 -0.372 4.450 1.00 0.00 H new ATOM 0 HD2 PHE A 35 25.255 2.070 3.252 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.301 -0.618 2.101 1.00 0.00 H new ATOM 0 HE2 PHE A 35 24.571 1.844 0.904 1.00 0.00 H new ATOM 0 HZ PHE A 35 22.598 0.490 0.324 1.00 0.00 H new ATOM 536 N LYS A 36 26.025 -0.050 7.148 1.00 0.00 N ATOM 537 CA LYS A 36 27.323 -0.513 7.644 1.00 0.00 C ATOM 538 C LYS A 36 27.616 -1.972 7.265 1.00 0.00 C ATOM 539 O LYS A 36 28.342 -2.225 6.304 1.00 0.00 O ATOM 540 CB LYS A 36 27.420 -0.308 9.159 1.00 0.00 C ATOM 541 CG LYS A 36 27.896 1.082 9.552 1.00 0.00 C ATOM 542 CD LYS A 36 26.786 1.888 10.209 1.00 0.00 C ATOM 543 CE LYS A 36 27.348 2.991 11.092 1.00 0.00 C ATOM 544 NZ LYS A 36 28.204 2.450 12.183 1.00 0.00 N ATOM 0 H LYS A 36 25.948 0.965 7.084 1.00 0.00 H new ATOM 0 HA LYS A 36 28.087 0.092 7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 36 26.442 -0.489 9.606 1.00 0.00 H new ATOM 0 HB3 LYS A 36 28.103 -1.049 9.575 1.00 0.00 H new ATOM 0 HG2 LYS A 36 28.740 0.998 10.237 1.00 0.00 H new ATOM 0 HG3 LYS A 36 28.254 1.608 8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 36 26.148 2.325 9.441 1.00 0.00 H new ATOM 0 HD3 LYS A 36 26.159 1.226 10.806 1.00 0.00 H new ATOM 0 HE2 LYS A 36 27.931 3.682 10.483 1.00 0.00 H new ATOM 0 HE3 LYS A 36 26.527 3.563 11.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 27.896 2.845 13.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.120 1.414 12.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 29.195 2.713 12.009 1.00 0.00 H new ATOM 558 N PRO A 37 27.065 -2.956 8.004 1.00 0.00 N ATOM 559 CA PRO A 37 27.297 -4.377 7.712 1.00 0.00 C ATOM 560 C PRO A 37 26.707 -4.808 6.370 1.00 0.00 C ATOM 561 O PRO A 37 25.506 -4.676 6.140 1.00 0.00 O ATOM 562 CB PRO A 37 26.593 -5.106 8.861 1.00 0.00 C ATOM 563 CG PRO A 37 25.589 -4.136 9.380 1.00 0.00 C ATOM 564 CD PRO A 37 26.184 -2.771 9.172 1.00 0.00 C ATOM 0 HA PRO A 37 28.362 -4.599 7.637 1.00 0.00 H new ATOM 0 HB2 PRO A 37 26.114 -6.021 8.512 1.00 0.00 H new ATOM 0 HB3 PRO A 37 27.301 -5.394 9.638 1.00 0.00 H new ATOM 0 HG2 PRO A 37 24.642 -4.234 8.849 1.00 0.00 H new ATOM 0 HG3 PRO A 37 25.383 -4.315 10.435 1.00 0.00 H new ATOM 0 HD2 PRO A 37 25.415 -2.023 8.981 1.00 0.00 H new ATOM 0 HD3 PRO A 37 26.742 -2.438 10.047 1.00 0.00 H new ATOM 572 N LYS A 38 27.566 -5.330 5.495 1.00 0.00 N ATOM 573 CA LYS A 38 27.145 -5.794 4.174 1.00 0.00 C ATOM 574 C LYS A 38 26.756 -4.626 3.268 1.00 0.00 C ATOM 575 O LYS A 38 26.204 -4.827 2.186 1.00 0.00 O ATOM 576 CB LYS A 38 25.976 -6.775 4.295 1.00 0.00 C ATOM 577 CG LYS A 38 26.416 -8.218 4.484 1.00 0.00 C ATOM 578 CD LYS A 38 27.160 -8.403 5.795 1.00 0.00 C ATOM 579 CE LYS A 38 28.279 -9.423 5.662 1.00 0.00 C ATOM 580 NZ LYS A 38 29.249 -9.329 6.787 1.00 0.00 N ATOM 0 H LYS A 38 28.563 -5.442 5.679 1.00 0.00 H new ATOM 0 HA LYS A 38 27.994 -6.306 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 38 25.350 -6.481 5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 38 25.359 -6.705 3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.544 -8.872 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.057 -8.516 3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.574 -7.448 6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.462 -8.725 6.568 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.854 -10.426 5.631 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.801 -9.269 4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 29.997 -10.040 6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 29.673 -8.379 6.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.756 -9.501 7.686 1.00 0.00 H new ATOM 594 N HIS A 39 27.040 -3.409 3.716 1.00 0.00 N ATOM 595 CA HIS A 39 26.715 -2.214 2.944 1.00 0.00 C ATOM 596 C HIS A 39 27.943 -1.313 2.766 1.00 0.00 C ATOM 597 O HIS A 39 28.897 -1.693 2.088 1.00 0.00 O ATOM 598 CB HIS A 39 25.574 -1.466 3.622 1.00 0.00 C ATOM 599 CG HIS A 39 24.360 -2.318 3.809 1.00 0.00 C ATOM 600 ND1 HIS A 39 24.152 -3.084 4.931 1.00 0.00 N ATOM 601 CD2 HIS A 39 23.297 -2.543 3.000 1.00 0.00 C ATOM 602 CE1 HIS A 39 23.019 -3.747 4.809 1.00 0.00 C ATOM 603 NE2 HIS A 39 22.478 -3.435 3.646 1.00 0.00 N ATOM 0 H HIS A 39 27.495 -3.223 4.610 1.00 0.00 H new ATOM 0 HA HIS A 39 26.396 -2.516 1.946 1.00 0.00 H new ATOM 0 HB2 HIS A 39 25.910 -1.100 4.592 1.00 0.00 H new ATOM 0 HB3 HIS A 39 25.312 -0.592 3.025 1.00 0.00 H new ATOM 0 HD1 HIS A 39 24.778 -3.132 5.735 1.00 0.00 H new ATOM 0 HD2 HIS A 39 23.126 -2.103 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 39 22.604 -4.429 5.536 1.00 0.00 H new