USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.00849 X(o=-0.0085,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 84:sc= 0.322 USER MOD Single : A 29 HIS : no HD1:sc= -2.19! C(o=-2.2!,f=-5.2!) 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 HE2:sc= -10.9! C(o=-11!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.655 1.830 7.538 1.00 0.00 N ATOM 82 CA LYS A 6 -17.550 0.910 7.753 1.00 0.00 C ATOM 83 C LYS A 6 -16.500 1.095 6.666 1.00 0.00 C ATOM 84 O LYS A 6 -15.399 0.550 6.748 1.00 0.00 O ATOM 85 CB LYS A 6 -18.046 -0.536 7.761 1.00 0.00 C ATOM 86 CG LYS A 6 -19.242 -0.767 8.669 1.00 0.00 C ATOM 87 CD LYS A 6 -18.810 -1.171 10.069 1.00 0.00 C ATOM 88 CE LYS A 6 -20.008 -1.423 10.969 1.00 0.00 C ATOM 89 NZ LYS A 6 -19.772 -0.942 12.358 1.00 0.00 N ATOM 0 HA LYS A 6 -17.103 1.127 8.723 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -18.312 -0.825 6.744 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -17.231 -1.188 8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.842 0.142 8.720 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -19.877 -1.545 8.245 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -18.197 -2.071 10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -18.188 -0.386 10.500 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -20.884 -0.923 10.556 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.230 -2.490 10.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.613 -1.133 12.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.952 -1.438 12.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.586 0.081 12.344 1.00 0.00 H new ATOM 103 N ALA A 7 -16.847 1.882 5.648 1.00 0.00 N ATOM 104 CA ALA A 7 -15.934 2.153 4.549 1.00 0.00 C ATOM 105 C ALA A 7 -15.064 3.355 4.876 1.00 0.00 C ATOM 106 O ALA A 7 -13.839 3.296 4.778 1.00 0.00 O ATOM 107 CB ALA A 7 -16.708 2.383 3.260 1.00 0.00 C ATOM 0 H ALA A 7 -17.754 2.341 5.566 1.00 0.00 H new ATOM 0 HA ALA A 7 -15.288 1.287 4.408 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.010 2.584 2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.293 1.494 3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.376 3.235 3.384 1.00 0.00 H new ATOM 113 N ILE A 8 -15.708 4.438 5.288 1.00 0.00 N ATOM 114 CA ILE A 8 -14.994 5.650 5.657 1.00 0.00 C ATOM 115 C ILE A 8 -14.159 5.395 6.908 1.00 0.00 C ATOM 116 O ILE A 8 -13.098 5.994 7.097 1.00 0.00 O ATOM 117 CB ILE A 8 -15.963 6.828 5.901 1.00 0.00 C ATOM 118 CG1 ILE A 8 -15.280 7.936 6.709 1.00 0.00 C ATOM 119 CG2 ILE A 8 -17.221 6.343 6.608 1.00 0.00 C ATOM 120 CD1 ILE A 8 -15.429 7.775 8.206 1.00 0.00 C ATOM 0 H ILE A 8 -16.722 4.501 5.375 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.341 5.922 4.828 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.249 7.243 4.934 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.219 7.956 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -15.696 8.899 6.413 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.893 7.185 6.773 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.720 5.595 5.991 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -16.952 5.901 7.567 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.920 8.595 8.713 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.487 7.786 8.470 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.987 6.828 8.516 1.00 0.00 H new ATOM 132 N LYS A 9 -14.639 4.481 7.748 1.00 0.00 N ATOM 133 CA LYS A 9 -13.932 4.123 8.970 1.00 0.00 C ATOM 134 C LYS A 9 -12.667 3.351 8.630 1.00 0.00 C ATOM 135 O LYS A 9 -11.575 3.679 9.100 1.00 0.00 O ATOM 136 CB LYS A 9 -14.830 3.283 9.883 1.00 0.00 C ATOM 137 CG LYS A 9 -14.547 3.477 11.364 1.00 0.00 C ATOM 138 CD LYS A 9 -15.811 3.833 12.129 1.00 0.00 C ATOM 139 CE LYS A 9 -16.616 2.593 12.481 1.00 0.00 C ATOM 140 NZ LYS A 9 -16.183 1.999 13.776 1.00 0.00 N ATOM 0 H LYS A 9 -15.514 3.977 7.603 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.661 5.038 9.497 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.872 3.535 9.685 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.704 2.230 9.633 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.116 2.565 11.776 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.807 4.267 11.494 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.547 4.368 13.041 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -16.423 4.507 11.530 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.674 2.850 12.535 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.508 1.853 11.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.756 1.156 13.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.180 1.730 13.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.310 2.696 14.537 1.00 0.00 H new ATOM 154 N LYS A 10 -12.816 2.331 7.792 1.00 0.00 N ATOM 155 CA LYS A 10 -11.681 1.527 7.372 1.00 0.00 C ATOM 156 C LYS A 10 -10.572 2.435 6.863 1.00 0.00 C ATOM 157 O LYS A 10 -9.387 2.152 7.041 1.00 0.00 O ATOM 158 CB LYS A 10 -12.094 0.541 6.280 1.00 0.00 C ATOM 159 CG LYS A 10 -11.023 -0.488 5.957 1.00 0.00 C ATOM 160 CD LYS A 10 -11.156 -1.725 6.830 1.00 0.00 C ATOM 161 CE LYS A 10 -10.126 -1.732 7.948 1.00 0.00 C ATOM 162 NZ LYS A 10 -10.673 -2.322 9.200 1.00 0.00 N ATOM 0 H LYS A 10 -13.710 2.044 7.393 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.318 0.958 8.228 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.001 0.024 6.592 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.339 1.096 5.374 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.096 -0.773 4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.037 -0.045 6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.158 -1.764 7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.036 -2.618 6.217 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.250 -2.299 7.632 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.793 -0.712 8.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.941 -2.309 9.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.494 -1.767 9.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.967 -3.303 9.022 1.00 0.00 H new ATOM 176 N ALA A 11 -10.972 3.539 6.238 1.00 0.00 N ATOM 177 CA ALA A 11 -10.019 4.503 5.714 1.00 0.00 C ATOM 178 C ALA A 11 -9.180 5.075 6.838 1.00 0.00 C ATOM 179 O ALA A 11 -7.950 5.031 6.792 1.00 0.00 O ATOM 180 CB ALA A 11 -10.738 5.610 4.959 1.00 0.00 C ATOM 0 H ALA A 11 -11.950 3.785 6.084 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.356 3.993 5.015 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.008 6.322 4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.298 5.180 4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.425 6.123 5.632 1.00 0.00 H new ATOM 186 N GLY A 12 -9.846 5.586 7.866 1.00 0.00 N ATOM 187 CA GLY A 12 -9.124 6.123 8.997 1.00 0.00 C ATOM 188 C GLY A 12 -8.150 5.102 9.543 1.00 0.00 C ATOM 189 O GLY A 12 -7.190 5.445 10.236 1.00 0.00 O ATOM 0 H GLY A 12 -10.862 5.637 7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.586 7.022 8.698 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.826 6.417 9.777 1.00 0.00 H new ATOM 193 N ALA A 13 -8.395 3.836 9.207 1.00 0.00 N ATOM 194 CA ALA A 13 -7.534 2.746 9.647 1.00 0.00 C ATOM 195 C ALA A 13 -6.240 2.738 8.849 1.00 0.00 C ATOM 196 O ALA A 13 -5.151 2.853 9.409 1.00 0.00 O ATOM 197 CB ALA A 13 -8.253 1.413 9.510 1.00 0.00 C ATOM 0 H ALA A 13 -9.184 3.543 8.631 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.290 2.899 10.698 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.596 0.609 9.843 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.155 1.421 10.122 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.524 1.251 8.467 1.00 0.00 H new ATOM 203 N ALA A 14 -6.367 2.616 7.530 1.00 0.00 N ATOM 204 CA ALA A 14 -5.204 2.613 6.657 1.00 0.00 C ATOM 205 C ALA A 14 -4.352 3.847 6.917 1.00 0.00 C ATOM 206 O ALA A 14 -3.128 3.812 6.791 1.00 0.00 O ATOM 207 CB ALA A 14 -5.632 2.559 5.198 1.00 0.00 C ATOM 0 H ALA A 14 -7.260 2.519 7.047 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.609 1.725 6.871 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.749 2.558 4.559 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.209 1.651 5.021 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.246 3.430 4.966 1.00 0.00 H new ATOM 213 N ILE A 15 -5.014 4.938 7.294 1.00 0.00 N ATOM 214 CA ILE A 15 -4.325 6.185 7.591 1.00 0.00 C ATOM 215 C ILE A 15 -3.392 6.004 8.778 1.00 0.00 C ATOM 216 O ILE A 15 -2.237 6.428 8.747 1.00 0.00 O ATOM 217 CB ILE A 15 -5.316 7.324 7.896 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.101 7.694 6.639 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.577 8.536 8.444 1.00 0.00 C ATOM 220 CD1 ILE A 15 -5.220 8.064 5.465 1.00 0.00 C ATOM 0 H ILE A 15 -6.028 4.981 7.400 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.750 6.455 6.706 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.021 6.981 8.653 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.736 6.854 6.356 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.761 8.531 6.866 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.291 9.333 8.655 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.058 8.261 9.362 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.852 8.884 7.708 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.844 8.315 4.607 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.603 8.923 5.729 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.578 7.220 5.212 1.00 0.00 H new ATOM 232 N GLY A 16 -3.902 5.360 9.822 1.00 0.00 N ATOM 233 CA GLY A 16 -3.100 5.117 11.006 1.00 0.00 C ATOM 234 C GLY A 16 -1.846 4.330 10.688 1.00 0.00 C ATOM 235 O GLY A 16 -0.760 4.653 11.171 1.00 0.00 O ATOM 0 H GLY A 16 -4.856 5.002 9.869 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.825 6.069 11.460 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.693 4.573 11.741 1.00 0.00 H new ATOM 239 N LYS A 17 -1.995 3.300 9.860 1.00 0.00 N ATOM 240 CA LYS A 17 -0.866 2.470 9.464 1.00 0.00 C ATOM 241 C LYS A 17 0.057 3.243 8.531 1.00 0.00 C ATOM 242 O LYS A 17 1.268 3.022 8.512 1.00 0.00 O ATOM 243 CB LYS A 17 -1.355 1.193 8.776 1.00 0.00 C ATOM 244 CG LYS A 17 -2.205 0.306 9.670 1.00 0.00 C ATOM 245 CD LYS A 17 -3.663 0.737 9.657 1.00 0.00 C ATOM 246 CE LYS A 17 -4.600 -0.459 9.668 1.00 0.00 C ATOM 247 NZ LYS A 17 -4.930 -0.894 11.054 1.00 0.00 N ATOM 0 H LYS A 17 -2.887 3.022 9.451 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.311 2.194 10.361 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.933 1.465 7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.492 0.624 8.429 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.127 -0.729 9.337 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.823 0.342 10.690 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.865 1.366 10.524 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.856 1.343 8.772 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.519 -0.205 9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.139 -1.286 9.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.571 -1.712 11.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.056 -1.161 11.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.393 -0.113 11.562 1.00 0.00 H new ATOM 261 N GLY A 18 -0.527 4.159 7.763 1.00 0.00 N ATOM 262 CA GLY A 18 0.254 4.962 6.843 1.00 0.00 C ATOM 263 C GLY A 18 1.340 5.743 7.555 1.00 0.00 C ATOM 264 O GLY A 18 2.518 5.637 7.215 1.00 0.00 O ATOM 0 H GLY A 18 -1.527 4.358 7.763 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.706 4.316 6.091 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.404 5.653 6.316 1.00 0.00 H new ATOM 268 N LEU A 19 0.942 6.520 8.560 1.00 0.00 N ATOM 269 CA LEU A 19 1.889 7.311 9.334 1.00 0.00 C ATOM 270 C LEU A 19 2.924 6.402 9.984 1.00 0.00 C ATOM 271 O LEU A 19 4.120 6.693 9.975 1.00 0.00 O ATOM 272 CB LEU A 19 1.157 8.117 10.410 1.00 0.00 C ATOM 273 CG LEU A 19 1.057 9.620 10.142 1.00 0.00 C ATOM 274 CD1 LEU A 19 0.418 10.330 11.326 1.00 0.00 C ATOM 275 CD2 LEU A 19 2.431 10.203 9.848 1.00 0.00 C ATOM 0 H LEU A 19 -0.029 6.617 8.855 1.00 0.00 H new ATOM 0 HA LEU A 19 2.395 8.002 8.660 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.149 7.716 10.520 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.665 7.967 11.363 1.00 0.00 H new ATOM 0 HG LEU A 19 0.425 9.772 9.267 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.355 11.398 11.119 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.583 9.932 11.492 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.024 10.169 12.217 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.340 11.273 9.660 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.086 10.040 10.704 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.853 9.715 8.969 1.00 0.00 H new ATOM 287 N ARG A 20 2.449 5.294 10.540 1.00 0.00 N ATOM 288 CA ARG A 20 3.321 4.327 11.193 1.00 0.00 C ATOM 289 C ARG A 20 4.378 3.812 10.223 1.00 0.00 C ATOM 290 O ARG A 20 5.536 3.617 10.595 1.00 0.00 O ATOM 291 CB ARG A 20 2.497 3.157 11.734 1.00 0.00 C ATOM 292 CG ARG A 20 2.695 2.909 13.219 1.00 0.00 C ATOM 293 CD ARG A 20 2.350 1.476 13.590 1.00 0.00 C ATOM 294 NE ARG A 20 0.929 1.190 13.401 1.00 0.00 N ATOM 295 CZ ARG A 20 0.451 -0.012 13.086 1.00 0.00 C ATOM 296 NH1 ARG A 20 1.276 -1.037 12.918 1.00 0.00 N ATOM 297 NH2 ARG A 20 -0.856 -0.188 12.939 1.00 0.00 N ATOM 0 H ARG A 20 1.460 5.043 10.551 1.00 0.00 H new ATOM 0 HA ARG A 20 3.824 4.825 12.022 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.441 3.349 11.544 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.761 2.253 11.185 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.730 3.118 13.490 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.071 3.595 13.791 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.942 0.791 12.982 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.621 1.295 14.630 1.00 0.00 H new ATOM 0 HE ARG A 20 0.265 1.956 13.517 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.281 -0.906 13.030 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.905 -1.956 12.677 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.494 0.597 13.067 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.223 -1.109 12.698 1.00 0.00 H new ATOM 311 N ALA A 21 3.971 3.594 8.978 1.00 0.00 N ATOM 312 CA ALA A 21 4.880 3.103 7.949 1.00 0.00 C ATOM 313 C ALA A 21 6.012 4.093 7.701 1.00 0.00 C ATOM 314 O ALA A 21 7.175 3.707 7.588 1.00 0.00 O ATOM 315 CB ALA A 21 4.120 2.832 6.660 1.00 0.00 C ATOM 0 H ALA A 21 3.016 3.750 8.656 1.00 0.00 H new ATOM 0 HA ALA A 21 5.319 2.170 8.301 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.811 2.466 5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.350 2.082 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.653 3.754 6.312 1.00 0.00 H new ATOM 321 N ILE A 22 5.665 5.374 7.620 1.00 0.00 N ATOM 322 CA ILE A 22 6.657 6.418 7.386 1.00 0.00 C ATOM 323 C ILE A 22 7.690 6.454 8.504 1.00 0.00 C ATOM 324 O ILE A 22 8.854 6.784 8.276 1.00 0.00 O ATOM 325 CB ILE A 22 5.999 7.807 7.262 1.00 0.00 C ATOM 326 CG1 ILE A 22 5.022 7.830 6.084 1.00 0.00 C ATOM 327 CG2 ILE A 22 7.061 8.882 7.098 1.00 0.00 C ATOM 328 CD1 ILE A 22 5.550 7.136 4.848 1.00 0.00 C ATOM 0 H ILE A 22 4.708 5.713 7.713 1.00 0.00 H new ATOM 0 HA ILE A 22 7.152 6.177 6.445 1.00 0.00 H new ATOM 0 HB ILE A 22 5.441 8.012 8.176 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.089 7.355 6.387 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.787 8.865 5.837 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.581 9.857 7.012 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.720 8.877 7.966 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.644 8.683 6.199 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.806 7.191 4.054 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.467 7.625 4.520 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.758 6.091 5.078 1.00 0.00 H new ATOM 340 N ASN A 23 7.262 6.104 9.711 1.00 0.00 N ATOM 341 CA ASN A 23 8.160 6.087 10.857 1.00 0.00 C ATOM 342 C ASN A 23 9.193 4.979 10.699 1.00 0.00 C ATOM 343 O ASN A 23 10.391 5.241 10.558 1.00 0.00 O ATOM 344 CB ASN A 23 7.368 5.891 12.152 1.00 0.00 C ATOM 345 CG ASN A 23 6.913 7.205 12.756 1.00 0.00 C ATOM 346 OD1 ASN A 23 5.724 7.525 12.752 1.00 0.00 O ATOM 347 ND2 ASN A 23 7.860 7.975 13.279 1.00 0.00 N ATOM 0 H ASN A 23 6.302 5.829 9.920 1.00 0.00 H new ATOM 0 HA ASN A 23 8.678 7.045 10.908 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.498 5.266 11.951 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.985 5.356 12.874 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.614 8.871 13.699 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.833 7.670 13.261 1.00 0.00 H new ATOM 354 N ILE A 24 8.721 3.736 10.709 1.00 0.00 N ATOM 355 CA ILE A 24 9.599 2.593 10.554 1.00 0.00 C ATOM 356 C ILE A 24 10.391 2.705 9.260 1.00 0.00 C ATOM 357 O ILE A 24 11.487 2.157 9.142 1.00 0.00 O ATOM 358 CB ILE A 24 8.802 1.276 10.559 1.00 0.00 C ATOM 359 CG1 ILE A 24 7.661 1.335 9.543 1.00 0.00 C ATOM 360 CG2 ILE A 24 8.263 0.994 11.954 1.00 0.00 C ATOM 361 CD1 ILE A 24 7.989 0.672 8.223 1.00 0.00 C ATOM 0 H ILE A 24 7.735 3.500 10.823 1.00 0.00 H new ATOM 0 HA ILE A 24 10.287 2.585 11.399 1.00 0.00 H new ATOM 0 HB ILE A 24 9.470 0.463 10.274 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.780 0.857 9.971 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.401 2.378 9.361 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.701 0.060 11.945 1.00 0.00 H new ATOM 0 HG22 ILE A 24 9.094 0.911 12.655 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.608 1.809 12.262 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.133 0.753 7.553 1.00 0.00 H new ATOM 0 HD12 ILE A 24 8.851 1.165 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.220 -0.380 8.392 1.00 0.00 H new ATOM 373 N ALA A 25 9.838 3.436 8.294 1.00 0.00 N ATOM 374 CA ALA A 25 10.508 3.632 7.020 1.00 0.00 C ATOM 375 C ALA A 25 11.598 4.681 7.164 1.00 0.00 C ATOM 376 O ALA A 25 12.685 4.546 6.602 1.00 0.00 O ATOM 377 CB ALA A 25 9.509 4.034 5.945 1.00 0.00 C ATOM 0 H ALA A 25 8.932 3.898 8.373 1.00 0.00 H new ATOM 0 HA ALA A 25 10.968 2.692 6.716 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.031 4.176 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.760 3.250 5.833 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.020 4.964 6.233 1.00 0.00 H new ATOM 383 N SER A 26 11.308 5.715 7.944 1.00 0.00 N ATOM 384 CA SER A 26 12.274 6.773 8.186 1.00 0.00 C ATOM 385 C SER A 26 13.515 6.188 8.847 1.00 0.00 C ATOM 386 O SER A 26 14.588 6.791 8.829 1.00 0.00 O ATOM 387 CB SER A 26 11.666 7.862 9.073 1.00 0.00 C ATOM 388 OG SER A 26 12.216 9.132 8.770 1.00 0.00 O ATOM 0 H SER A 26 10.413 5.841 8.418 1.00 0.00 H new ATOM 0 HA SER A 26 12.552 7.224 7.233 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.585 7.888 8.934 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.847 7.625 10.121 1.00 0.00 H new ATOM 0 HG SER A 26 11.810 9.811 9.349 1.00 0.00 H new ATOM 394 N THR A 27 13.356 4.999 9.427 1.00 0.00 N ATOM 395 CA THR A 27 14.462 4.319 10.092 1.00 0.00 C ATOM 396 C THR A 27 15.261 3.482 9.098 1.00 0.00 C ATOM 397 O THR A 27 16.483 3.599 9.014 1.00 0.00 O ATOM 398 CB THR A 27 13.944 3.426 11.217 1.00 0.00 C ATOM 399 OG1 THR A 27 12.562 3.163 11.051 1.00 0.00 O ATOM 400 CG2 THR A 27 14.136 4.023 12.595 1.00 0.00 C ATOM 0 H THR A 27 12.473 4.489 9.449 1.00 0.00 H new ATOM 0 HA THR A 27 15.117 5.081 10.515 1.00 0.00 H new ATOM 0 HB THR A 27 14.532 2.510 11.152 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.444 2.409 10.437 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.746 3.337 13.346 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.198 4.192 12.774 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.602 4.971 12.658 1.00 0.00 H new ATOM 408 N ALA A 28 14.560 2.636 8.350 1.00 0.00 N ATOM 409 CA ALA A 28 15.203 1.778 7.364 1.00 0.00 C ATOM 410 C ALA A 28 15.976 2.604 6.344 1.00 0.00 C ATOM 411 O ALA A 28 17.135 2.316 6.047 1.00 0.00 O ATOM 412 CB ALA A 28 14.170 0.905 6.668 1.00 0.00 C ATOM 0 H ALA A 28 13.548 2.527 8.409 1.00 0.00 H new ATOM 0 HA ALA A 28 15.912 1.134 7.884 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.666 0.270 5.934 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.664 0.281 7.405 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.439 1.538 6.165 1.00 0.00 H new ATOM 418 N HIS A 29 15.329 3.633 5.815 1.00 0.00 N ATOM 419 CA HIS A 29 15.958 4.505 4.832 1.00 0.00 C ATOM 420 C HIS A 29 17.169 5.211 5.444 1.00 0.00 C ATOM 421 O HIS A 29 18.186 5.407 4.779 1.00 0.00 O ATOM 422 CB HIS A 29 14.937 5.520 4.288 1.00 0.00 C ATOM 423 CG HIS A 29 15.242 6.955 4.610 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.328 7.435 5.900 1.00 0.00 N ATOM 425 CD2 HIS A 29 15.484 8.013 3.800 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.608 8.726 5.870 1.00 0.00 C ATOM 427 NE2 HIS A 29 15.709 9.099 4.609 1.00 0.00 N ATOM 0 H HIS A 29 14.369 3.885 6.050 1.00 0.00 H new ATOM 0 HA HIS A 29 16.309 3.900 3.996 1.00 0.00 H new ATOM 0 HB2 HIS A 29 14.878 5.410 3.205 1.00 0.00 H new ATOM 0 HB3 HIS A 29 13.953 5.274 4.687 1.00 0.00 H new ATOM 0 HD2 HIS A 29 15.497 8.004 2.720 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.733 9.366 6.731 1.00 0.00 H new ATOM 0 HE2 HIS A 29 15.920 10.043 4.286 1.00 0.00 H new ATOM 436 N ASP A 30 17.051 5.582 6.716 1.00 0.00 N ATOM 437 CA ASP A 30 18.139 6.256 7.416 1.00 0.00 C ATOM 438 C ASP A 30 19.356 5.346 7.500 1.00 0.00 C ATOM 439 O ASP A 30 20.491 5.788 7.317 1.00 0.00 O ATOM 440 CB ASP A 30 17.696 6.672 8.820 1.00 0.00 C ATOM 441 CG ASP A 30 17.852 8.162 9.059 1.00 0.00 C ATOM 442 OD1 ASP A 30 16.896 8.912 8.770 1.00 0.00 O ATOM 443 OD2 ASP A 30 18.929 8.577 9.537 1.00 0.00 O ATOM 0 H ASP A 30 16.216 5.428 7.281 1.00 0.00 H new ATOM 0 HA ASP A 30 18.407 7.152 6.856 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.653 6.391 8.967 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.281 6.125 9.559 1.00 0.00 H new ATOM 448 N VAL A 31 19.109 4.070 7.771 1.00 0.00 N ATOM 449 CA VAL A 31 20.180 3.088 7.871 1.00 0.00 C ATOM 450 C VAL A 31 20.803 2.836 6.508 1.00 0.00 C ATOM 451 O VAL A 31 22.020 2.922 6.345 1.00 0.00 O ATOM 452 CB VAL A 31 19.671 1.755 8.457 1.00 0.00 C ATOM 453 CG1 VAL A 31 20.799 0.738 8.545 1.00 0.00 C ATOM 454 CG2 VAL A 31 19.036 1.981 9.821 1.00 0.00 C ATOM 0 H VAL A 31 18.175 3.691 7.926 1.00 0.00 H new ATOM 0 HA VAL A 31 20.933 3.497 8.544 1.00 0.00 H new ATOM 0 HB VAL A 31 18.909 1.354 7.788 1.00 0.00 H new ATOM 0 HG11 VAL A 31 20.417 -0.194 8.961 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.201 0.553 7.549 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.589 1.126 9.188 1.00 0.00 H new ATOM 0 HG21 VAL A 31 18.682 1.030 10.220 1.00 0.00 H new ATOM 0 HG22 VAL A 31 19.775 2.407 10.500 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.195 2.668 9.722 1.00 0.00 H new ATOM 464 N TYR A 32 19.962 2.550 5.523 1.00 0.00 N ATOM 465 CA TYR A 32 20.438 2.317 4.167 1.00 0.00 C ATOM 466 C TYR A 32 21.170 3.554 3.662 1.00 0.00 C ATOM 467 O TYR A 32 21.929 3.496 2.695 1.00 0.00 O ATOM 468 CB TYR A 32 19.267 1.988 3.233 1.00 0.00 C ATOM 469 CG TYR A 32 18.729 0.585 3.395 1.00 0.00 C ATOM 470 CD1 TYR A 32 19.194 -0.248 4.403 1.00 0.00 C ATOM 471 CD2 TYR A 32 17.751 0.094 2.537 1.00 0.00 C ATOM 472 CE1 TYR A 32 18.703 -1.532 4.552 1.00 0.00 C ATOM 473 CE2 TYR A 32 17.254 -1.187 2.679 1.00 0.00 C ATOM 474 CZ TYR A 32 17.734 -1.997 3.688 1.00 0.00 C ATOM 475 OH TYR A 32 17.243 -3.274 3.832 1.00 0.00 O ATOM 0 H TYR A 32 18.951 2.474 5.637 1.00 0.00 H new ATOM 0 HA TYR A 32 21.122 1.468 4.177 1.00 0.00 H new ATOM 0 HB2 TYR A 32 18.461 2.699 3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.589 2.126 2.201 1.00 0.00 H new ATOM 0 HD1 TYR A 32 19.952 0.113 5.082 1.00 0.00 H new ATOM 0 HD2 TYR A 32 17.374 0.725 1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 32 19.077 -2.168 5.341 1.00 0.00 H new ATOM 0 HE2 TYR A 32 16.494 -1.553 2.004 1.00 0.00 H new ATOM 0 HH TYR A 32 16.566 -3.444 3.144 1.00 0.00 H new ATOM 485 N SER A 33 20.927 4.675 4.336 1.00 0.00 N ATOM 486 CA SER A 33 21.546 5.944 3.982 1.00 0.00 C ATOM 487 C SER A 33 23.016 5.965 4.371 1.00 0.00 C ATOM 488 O SER A 33 23.895 6.034 3.511 1.00 0.00 O ATOM 489 CB SER A 33 20.813 7.084 4.681 1.00 0.00 C ATOM 490 OG SER A 33 20.830 8.264 3.897 1.00 0.00 O ATOM 0 H SER A 33 20.299 4.727 5.138 1.00 0.00 H new ATOM 0 HA SER A 33 21.477 6.069 2.901 1.00 0.00 H new ATOM 0 HB2 SER A 33 19.782 6.790 4.877 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.278 7.280 5.647 1.00 0.00 H new ATOM 0 HG SER A 33 20.352 8.977 4.369 1.00 0.00 H new ATOM 496 N PHE A 34 23.278 5.894 5.669 1.00 0.00 N ATOM 497 CA PHE A 34 24.651 5.892 6.158 1.00 0.00 C ATOM 498 C PHE A 34 25.295 4.540 5.888 1.00 0.00 C ATOM 499 O PHE A 34 26.504 4.369 6.037 1.00 0.00 O ATOM 500 CB PHE A 34 24.696 6.205 7.655 1.00 0.00 C ATOM 501 CG PHE A 34 26.079 6.516 8.150 1.00 0.00 C ATOM 502 CD1 PHE A 34 26.721 7.680 7.761 1.00 0.00 C ATOM 503 CD2 PHE A 34 26.739 5.642 9.000 1.00 0.00 C ATOM 504 CE1 PHE A 34 27.995 7.968 8.210 1.00 0.00 C ATOM 505 CE2 PHE A 34 28.014 5.923 9.451 1.00 0.00 C ATOM 506 CZ PHE A 34 28.644 7.088 9.056 1.00 0.00 C ATOM 0 H PHE A 34 22.566 5.837 6.397 1.00 0.00 H new ATOM 0 HA PHE A 34 25.207 6.667 5.630 1.00 0.00 H new ATOM 0 HB2 PHE A 34 24.043 7.053 7.863 1.00 0.00 H new ATOM 0 HB3 PHE A 34 24.301 5.354 8.210 1.00 0.00 H new ATOM 0 HD1 PHE A 34 26.220 8.370 7.099 1.00 0.00 H new ATOM 0 HD2 PHE A 34 26.251 4.731 9.313 1.00 0.00 H new ATOM 0 HE1 PHE A 34 28.484 8.880 7.900 1.00 0.00 H new ATOM 0 HE2 PHE A 34 28.518 5.233 10.112 1.00 0.00 H new ATOM 0 HZ PHE A 34 29.641 7.310 9.407 1.00 0.00 H new ATOM 516 N PHE A 35 24.466 3.584 5.488 1.00 0.00 N ATOM 517 CA PHE A 35 24.926 2.238 5.191 1.00 0.00 C ATOM 518 C PHE A 35 26.074 2.255 4.186 1.00 0.00 C ATOM 519 O PHE A 35 27.240 2.237 4.569 1.00 0.00 O ATOM 520 CB PHE A 35 23.767 1.393 4.646 1.00 0.00 C ATOM 521 CG PHE A 35 23.422 0.223 5.514 1.00 0.00 C ATOM 522 CD1 PHE A 35 23.554 0.300 6.889 1.00 0.00 C ATOM 523 CD2 PHE A 35 22.986 -0.961 4.945 1.00 0.00 C ATOM 524 CE1 PHE A 35 23.253 -0.789 7.685 1.00 0.00 C ATOM 525 CE2 PHE A 35 22.691 -2.054 5.735 1.00 0.00 C ATOM 526 CZ PHE A 35 22.824 -1.968 7.106 1.00 0.00 C ATOM 0 H PHE A 35 23.463 3.720 5.362 1.00 0.00 H new ATOM 0 HA PHE A 35 25.292 1.795 6.117 1.00 0.00 H new ATOM 0 HB2 PHE A 35 22.886 2.026 4.536 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.027 1.033 3.651 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.895 1.218 7.344 1.00 0.00 H new ATOM 0 HD2 PHE A 35 22.876 -1.030 3.873 1.00 0.00 H new ATOM 0 HE1 PHE A 35 23.353 -0.719 8.758 1.00 0.00 H new ATOM 0 HE2 PHE A 35 22.357 -2.975 5.281 1.00 0.00 H new ATOM 0 HZ PHE A 35 22.593 -2.822 7.726 1.00 0.00 H new ATOM 536 N LYS A 36 25.721 2.280 2.903 1.00 0.00 N ATOM 537 CA LYS A 36 26.688 2.284 1.804 1.00 0.00 C ATOM 538 C LYS A 36 28.086 1.819 2.229 1.00 0.00 C ATOM 539 O LYS A 36 28.470 0.682 1.957 1.00 0.00 O ATOM 540 CB LYS A 36 26.755 3.668 1.155 1.00 0.00 C ATOM 541 CG LYS A 36 25.773 3.850 0.008 1.00 0.00 C ATOM 542 CD LYS A 36 25.042 5.180 0.104 1.00 0.00 C ATOM 543 CE LYS A 36 24.388 5.552 -1.217 1.00 0.00 C ATOM 544 NZ LYS A 36 22.904 5.598 -1.110 1.00 0.00 N ATOM 0 H LYS A 36 24.749 2.298 2.593 1.00 0.00 H new ATOM 0 HA LYS A 36 26.331 1.559 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 36 26.559 4.426 1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 36 27.767 3.839 0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 36 26.306 3.795 -0.941 1.00 0.00 H new ATOM 0 HG3 LYS A 36 25.049 3.035 0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 36 24.283 5.124 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 36 25.743 5.962 0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 36 24.758 6.524 -1.544 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.674 4.828 -1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 22.497 5.855 -2.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.548 4.664 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 22.629 6.307 -0.400 1.00 0.00 H new ATOM 558 N PRO A 37 28.871 2.685 2.896 1.00 0.00 N ATOM 559 CA PRO A 37 30.226 2.340 3.341 1.00 0.00 C ATOM 560 C PRO A 37 30.272 1.022 4.112 1.00 0.00 C ATOM 561 O PRO A 37 29.824 0.945 5.255 1.00 0.00 O ATOM 562 CB PRO A 37 30.625 3.510 4.255 1.00 0.00 C ATOM 563 CG PRO A 37 29.372 4.294 4.479 1.00 0.00 C ATOM 564 CD PRO A 37 28.512 4.055 3.274 1.00 0.00 C ATOM 0 HA PRO A 37 30.899 2.198 2.496 1.00 0.00 H new ATOM 0 HB2 PRO A 37 31.034 3.148 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 37 31.394 4.126 3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 37 28.867 3.970 5.389 1.00 0.00 H new ATOM 0 HG3 PRO A 37 29.592 5.355 4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.451 4.147 3.508 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.725 4.766 2.476 1.00 0.00 H new ATOM 572 N LYS A 38 30.822 -0.010 3.477 1.00 0.00 N ATOM 573 CA LYS A 38 30.931 -1.328 4.101 1.00 0.00 C ATOM 574 C LYS A 38 29.579 -2.034 4.125 1.00 0.00 C ATOM 575 O LYS A 38 29.439 -3.153 3.632 1.00 0.00 O ATOM 576 CB LYS A 38 31.472 -1.197 5.526 1.00 0.00 C ATOM 577 CG LYS A 38 32.587 -0.171 5.668 1.00 0.00 C ATOM 578 CD LYS A 38 32.628 0.415 7.070 1.00 0.00 C ATOM 579 CE LYS A 38 33.077 1.869 7.056 1.00 0.00 C ATOM 580 NZ LYS A 38 34.057 2.158 8.141 1.00 0.00 N ATOM 0 H LYS A 38 31.199 0.040 2.531 1.00 0.00 H new ATOM 0 HA LYS A 38 31.623 -1.925 3.508 1.00 0.00 H new ATOM 0 HB2 LYS A 38 30.653 -0.924 6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 38 31.841 -2.168 5.855 1.00 0.00 H new ATOM 0 HG2 LYS A 38 33.545 -0.639 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 38 32.442 0.629 4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 38 31.640 0.343 7.524 1.00 0.00 H new ATOM 0 HD3 LYS A 38 33.307 -0.170 7.690 1.00 0.00 H new ATOM 0 HE2 LYS A 38 33.526 2.101 6.090 1.00 0.00 H new ATOM 0 HE3 LYS A 38 32.209 2.518 7.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 34.338 3.158 8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 33.621 1.961 9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 34.897 1.557 8.019 1.00 0.00 H new ATOM 594 N HIS A 39 28.593 -1.365 4.705 1.00 0.00 N ATOM 595 CA HIS A 39 27.242 -1.900 4.809 1.00 0.00 C ATOM 596 C HIS A 39 26.807 -2.579 3.514 1.00 0.00 C ATOM 597 O HIS A 39 27.504 -2.521 2.502 1.00 0.00 O ATOM 598 CB HIS A 39 26.275 -0.775 5.151 1.00 0.00 C ATOM 599 CG HIS A 39 26.587 -0.116 6.463 1.00 0.00 C ATOM 600 ND1 HIS A 39 27.426 0.971 6.584 1.00 0.00 N ATOM 601 CD2 HIS A 39 26.173 -0.407 7.720 1.00 0.00 C ATOM 602 CE1 HIS A 39 27.514 1.320 7.855 1.00 0.00 C ATOM 603 NE2 HIS A 39 26.762 0.502 8.565 1.00 0.00 N ATOM 0 H HIS A 39 28.706 -0.438 5.116 1.00 0.00 H new ATOM 0 HA HIS A 39 27.234 -2.651 5.599 1.00 0.00 H new ATOM 0 HB2 HIS A 39 26.301 -0.027 4.359 1.00 0.00 H new ATOM 0 HB3 HIS A 39 25.260 -1.172 5.181 1.00 0.00 H new ATOM 0 HD1 HIS A 39 27.905 1.434 5.812 1.00 0.00 H new ATOM 0 HD2 HIS A 39 25.504 -1.206 8.005 1.00 0.00 H new ATOM 0 HE1 HIS A 39 28.102 2.137 8.246 1.00 0.00 H new