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 Set 1.1: A 36 LYS NZ :NH3+ -117:sc= -1.64 (180deg=-1.34!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -4.2! C(o=-5.8!,f=-6.8!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 29 HIS : no HD1:sc= -6.79! C(o=-6.8!,f=-10!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.452 (180deg=-1.32) USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.00702) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 62:sc= 0.117 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 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -17.192 -0.553 6.602 1.00 0.00 N ATOM 82 CA LYS A 6 -16.065 -0.486 5.684 1.00 0.00 C ATOM 83 C LYS A 6 -15.489 0.924 5.672 1.00 0.00 C ATOM 84 O LYS A 6 -14.409 1.162 5.131 1.00 0.00 O ATOM 85 CB LYS A 6 -16.490 -0.893 4.272 1.00 0.00 C ATOM 86 CG LYS A 6 -16.897 -2.353 4.152 1.00 0.00 C ATOM 87 CD LYS A 6 -18.359 -2.494 3.764 1.00 0.00 C ATOM 88 CE LYS A 6 -18.515 -3.196 2.424 1.00 0.00 C ATOM 89 NZ LYS A 6 -19.028 -4.585 2.579 1.00 0.00 N ATOM 0 HA LYS A 6 -15.299 -1.183 6.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.324 -0.266 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.668 -0.697 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.273 -2.846 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -16.721 -2.860 5.101 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -18.888 -3.056 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -18.820 -1.508 3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -19.197 -2.626 1.793 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.553 -3.220 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.120 -5.028 1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.365 -5.137 3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.958 -4.562 3.043 1.00 0.00 H new ATOM 103 N ALA A 7 -16.215 1.855 6.288 1.00 0.00 N ATOM 104 CA ALA A 7 -15.772 3.240 6.364 1.00 0.00 C ATOM 105 C ALA A 7 -14.949 3.457 7.621 1.00 0.00 C ATOM 106 O ALA A 7 -13.904 4.106 7.593 1.00 0.00 O ATOM 107 CB ALA A 7 -16.966 4.183 6.334 1.00 0.00 C ATOM 0 H ALA A 7 -17.111 1.673 6.740 1.00 0.00 H new ATOM 0 HA ALA A 7 -15.146 3.456 5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.617 5.214 6.392 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.520 4.039 5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.617 3.973 7.182 1.00 0.00 H new ATOM 113 N ILE A 8 -15.425 2.891 8.723 1.00 0.00 N ATOM 114 CA ILE A 8 -14.732 3.001 9.995 1.00 0.00 C ATOM 115 C ILE A 8 -13.400 2.272 9.929 1.00 0.00 C ATOM 116 O ILE A 8 -12.425 2.673 10.565 1.00 0.00 O ATOM 117 CB ILE A 8 -15.574 2.420 11.144 1.00 0.00 C ATOM 118 CG1 ILE A 8 -14.790 2.454 12.456 1.00 0.00 C ATOM 119 CG2 ILE A 8 -16.004 0.999 10.815 1.00 0.00 C ATOM 120 CD1 ILE A 8 -15.410 1.608 13.547 1.00 0.00 C ATOM 0 H ILE A 8 -16.290 2.351 8.759 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.564 4.060 10.190 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.467 3.034 11.265 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.773 2.109 12.272 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.719 3.485 12.802 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -16.599 0.600 11.636 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.600 1.001 9.902 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.121 0.376 10.670 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.804 1.677 14.450 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.417 1.967 13.758 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.456 0.569 13.220 1.00 0.00 H new ATOM 132 N LYS A 9 -13.362 1.207 9.134 1.00 0.00 N ATOM 133 CA LYS A 9 -12.145 0.430 8.960 1.00 0.00 C ATOM 134 C LYS A 9 -11.165 1.201 8.090 1.00 0.00 C ATOM 135 O LYS A 9 -10.025 1.461 8.485 1.00 0.00 O ATOM 136 CB LYS A 9 -12.459 -0.926 8.327 1.00 0.00 C ATOM 137 CG LYS A 9 -11.979 -2.109 9.151 1.00 0.00 C ATOM 138 CD LYS A 9 -13.043 -3.191 9.247 1.00 0.00 C ATOM 139 CE LYS A 9 -13.005 -4.114 8.040 1.00 0.00 C ATOM 140 NZ LYS A 9 -13.251 -3.375 6.772 1.00 0.00 N ATOM 0 H LYS A 9 -14.161 0.864 8.601 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.696 0.256 9.938 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.536 -1.009 8.181 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.999 -0.972 7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.076 -2.524 8.702 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.711 -1.771 10.152 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.892 -3.772 10.157 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.028 -2.730 9.323 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.035 -4.608 7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.755 -4.896 8.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.536 -4.045 6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.009 -2.678 6.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.381 -2.885 6.481 1.00 0.00 H new ATOM 154 N LYS A 10 -11.624 1.586 6.906 1.00 0.00 N ATOM 155 CA LYS A 10 -10.795 2.348 5.991 1.00 0.00 C ATOM 156 C LYS A 10 -10.286 3.602 6.688 1.00 0.00 C ATOM 157 O LYS A 10 -9.230 4.134 6.344 1.00 0.00 O ATOM 158 CB LYS A 10 -11.577 2.722 4.732 1.00 0.00 C ATOM 159 CG LYS A 10 -10.705 2.859 3.493 1.00 0.00 C ATOM 160 CD LYS A 10 -11.543 2.934 2.228 1.00 0.00 C ATOM 161 CE LYS A 10 -11.878 4.372 1.868 1.00 0.00 C ATOM 162 NZ LYS A 10 -10.720 5.074 1.247 1.00 0.00 N ATOM 0 H LYS A 10 -12.562 1.383 6.561 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.947 1.733 5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -12.338 1.964 4.548 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.099 3.663 4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.090 3.755 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.024 2.010 3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.003 2.468 1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.464 2.368 2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.723 4.386 1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.189 4.908 2.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.804 6.097 1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.836 4.726 1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.711 4.890 0.223 1.00 0.00 H new ATOM 176 N ALA A 11 -11.043 4.062 7.685 1.00 0.00 N ATOM 177 CA ALA A 11 -10.663 5.243 8.445 1.00 0.00 C ATOM 178 C ALA A 11 -9.385 4.982 9.219 1.00 0.00 C ATOM 179 O ALA A 11 -8.411 5.725 9.098 1.00 0.00 O ATOM 180 CB ALA A 11 -11.787 5.661 9.382 1.00 0.00 C ATOM 0 H ALA A 11 -11.920 3.633 7.981 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.482 6.061 7.748 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.484 6.546 9.942 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.680 5.888 8.800 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -12.003 4.849 10.076 1.00 0.00 H new ATOM 186 N GLY A 12 -9.380 3.902 9.991 1.00 0.00 N ATOM 187 CA GLY A 12 -8.195 3.552 10.739 1.00 0.00 C ATOM 188 C GLY A 12 -7.034 3.269 9.811 1.00 0.00 C ATOM 189 O GLY A 12 -5.884 3.186 10.242 1.00 0.00 O ATOM 0 H GLY A 12 -10.171 3.269 10.110 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.934 4.365 11.416 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.395 2.676 11.355 1.00 0.00 H new ATOM 193 N ALA A 13 -7.344 3.122 8.522 1.00 0.00 N ATOM 194 CA ALA A 13 -6.328 2.852 7.514 1.00 0.00 C ATOM 195 C ALA A 13 -5.680 4.145 7.032 1.00 0.00 C ATOM 196 O ALA A 13 -4.496 4.169 6.697 1.00 0.00 O ATOM 197 CB ALA A 13 -6.939 2.098 6.343 1.00 0.00 C ATOM 0 H ALA A 13 -8.293 3.186 8.155 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.553 2.234 7.967 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.170 1.902 5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.353 1.153 6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.733 2.698 5.898 1.00 0.00 H new ATOM 203 N ALA A 14 -6.463 5.219 7.007 1.00 0.00 N ATOM 204 CA ALA A 14 -5.962 6.517 6.571 1.00 0.00 C ATOM 205 C ALA A 14 -5.026 7.113 7.614 1.00 0.00 C ATOM 206 O ALA A 14 -4.034 7.762 7.278 1.00 0.00 O ATOM 207 CB ALA A 14 -7.119 7.464 6.291 1.00 0.00 C ATOM 0 H ALA A 14 -7.445 5.216 7.283 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.398 6.374 5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.729 8.429 5.967 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.750 7.045 5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.708 7.597 7.199 1.00 0.00 H new ATOM 213 N ILE A 15 -5.342 6.883 8.884 1.00 0.00 N ATOM 214 CA ILE A 15 -4.520 7.387 9.976 1.00 0.00 C ATOM 215 C ILE A 15 -3.280 6.521 10.149 1.00 0.00 C ATOM 216 O ILE A 15 -2.198 7.017 10.466 1.00 0.00 O ATOM 217 CB ILE A 15 -5.300 7.429 11.305 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.617 8.187 11.131 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.455 8.074 12.394 1.00 0.00 C ATOM 220 CD1 ILE A 15 -7.506 8.141 12.355 1.00 0.00 C ATOM 0 H ILE A 15 -6.160 6.352 9.181 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.227 8.404 9.717 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.529 6.406 11.603 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.399 9.227 10.889 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.158 7.769 10.282 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.019 8.097 13.327 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.542 7.496 12.536 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.198 9.092 12.100 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.422 8.699 12.161 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.754 7.105 12.586 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.983 8.586 13.201 1.00 0.00 H new ATOM 232 N GLY A 16 -3.444 5.221 9.923 1.00 0.00 N ATOM 233 CA GLY A 16 -2.331 4.302 10.044 1.00 0.00 C ATOM 234 C GLY A 16 -1.396 4.390 8.857 1.00 0.00 C ATOM 235 O GLY A 16 -0.186 4.213 8.994 1.00 0.00 O ATOM 0 H GLY A 16 -4.329 4.789 9.658 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.779 4.519 10.958 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.709 3.284 10.134 1.00 0.00 H new ATOM 239 N LYS A 17 -1.959 4.675 7.685 1.00 0.00 N ATOM 240 CA LYS A 17 -1.166 4.797 6.470 1.00 0.00 C ATOM 241 C LYS A 17 -0.367 6.094 6.485 1.00 0.00 C ATOM 242 O LYS A 17 0.724 6.171 5.920 1.00 0.00 O ATOM 243 CB LYS A 17 -2.067 4.747 5.234 1.00 0.00 C ATOM 244 CG LYS A 17 -3.098 5.861 5.188 1.00 0.00 C ATOM 245 CD LYS A 17 -2.519 7.129 4.582 1.00 0.00 C ATOM 246 CE LYS A 17 -3.577 7.924 3.836 1.00 0.00 C ATOM 247 NZ LYS A 17 -2.987 8.745 2.742 1.00 0.00 N ATOM 0 H LYS A 17 -2.959 4.825 7.554 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.471 3.958 6.428 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.446 4.801 4.340 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.581 3.786 5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.959 5.537 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.456 6.069 6.196 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.088 7.746 5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.709 6.870 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.317 7.241 3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.102 8.575 4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.742 9.272 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.299 9.415 3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.508 8.122 2.061 1.00 0.00 H new ATOM 261 N GLY A 18 -0.912 7.109 7.150 1.00 0.00 N ATOM 262 CA GLY A 18 -0.230 8.385 7.238 1.00 0.00 C ATOM 263 C GLY A 18 1.033 8.293 8.068 1.00 0.00 C ATOM 264 O GLY A 18 2.114 8.664 7.610 1.00 0.00 O ATOM 0 H GLY A 18 -1.812 7.069 7.628 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.019 8.734 6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.899 9.125 7.676 1.00 0.00 H new ATOM 268 N LEU A 19 0.895 7.786 9.290 1.00 0.00 N ATOM 269 CA LEU A 19 2.035 7.632 10.187 1.00 0.00 C ATOM 270 C LEU A 19 2.968 6.543 9.675 1.00 0.00 C ATOM 271 O LEU A 19 4.187 6.633 9.825 1.00 0.00 O ATOM 272 CB LEU A 19 1.558 7.293 11.602 1.00 0.00 C ATOM 273 CG LEU A 19 0.343 8.090 12.085 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.208 7.503 13.377 1.00 0.00 C ATOM 275 CD2 LEU A 19 0.711 9.552 12.277 1.00 0.00 C ATOM 0 H LEU A 19 0.006 7.475 9.681 1.00 0.00 H new ATOM 0 HA LEU A 19 2.580 8.575 10.218 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.316 6.231 11.643 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.382 7.459 12.296 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.434 8.025 11.324 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.071 8.085 13.702 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.510 6.470 13.207 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.562 7.534 14.148 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.163 10.105 12.620 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.506 9.633 13.018 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.055 9.968 11.330 1.00 0.00 H new ATOM 287 N ARG A 20 2.386 5.517 9.060 1.00 0.00 N ATOM 288 CA ARG A 20 3.167 4.415 8.516 1.00 0.00 C ATOM 289 C ARG A 20 4.056 4.905 7.379 1.00 0.00 C ATOM 290 O ARG A 20 5.249 4.607 7.337 1.00 0.00 O ATOM 291 CB ARG A 20 2.243 3.302 8.017 1.00 0.00 C ATOM 292 CG ARG A 20 2.983 2.154 7.350 1.00 0.00 C ATOM 293 CD ARG A 20 2.367 0.813 7.711 1.00 0.00 C ATOM 294 NE ARG A 20 1.456 0.336 6.675 1.00 0.00 N ATOM 295 CZ ARG A 20 0.627 -0.690 6.835 1.00 0.00 C ATOM 296 NH1 ARG A 20 0.598 -1.350 7.984 1.00 0.00 N ATOM 297 NH2 ARG A 20 -0.172 -1.057 5.843 1.00 0.00 N ATOM 0 H ARG A 20 1.379 5.428 8.927 1.00 0.00 H new ATOM 0 HA ARG A 20 3.799 4.016 9.309 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.668 2.914 8.858 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.529 3.723 7.310 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.963 2.286 6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.030 2.169 7.653 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.158 0.079 7.864 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.829 0.903 8.655 1.00 0.00 H new ATOM 0 HE ARG A 20 1.456 0.818 5.776 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.213 -1.071 8.748 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.039 -2.137 8.104 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.150 -0.552 4.957 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.808 -1.845 5.966 1.00 0.00 H new ATOM 311 N ALA A 21 3.464 5.664 6.460 1.00 0.00 N ATOM 312 CA ALA A 21 4.200 6.201 5.323 1.00 0.00 C ATOM 313 C ALA A 21 5.415 6.994 5.786 1.00 0.00 C ATOM 314 O ALA A 21 6.498 6.882 5.212 1.00 0.00 O ATOM 315 CB ALA A 21 3.293 7.073 4.467 1.00 0.00 C ATOM 0 H ALA A 21 2.477 5.920 6.482 1.00 0.00 H new ATOM 0 HA ALA A 21 4.550 5.363 4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.858 7.466 3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.457 6.478 4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.913 7.901 5.066 1.00 0.00 H new ATOM 321 N ILE A 22 5.232 7.794 6.832 1.00 0.00 N ATOM 322 CA ILE A 22 6.320 8.597 7.369 1.00 0.00 C ATOM 323 C ILE A 22 7.291 7.720 8.156 1.00 0.00 C ATOM 324 O ILE A 22 8.471 8.045 8.288 1.00 0.00 O ATOM 325 CB ILE A 22 5.782 9.762 8.248 1.00 0.00 C ATOM 326 CG1 ILE A 22 6.436 11.085 7.843 1.00 0.00 C ATOM 327 CG2 ILE A 22 5.997 9.499 9.736 1.00 0.00 C ATOM 328 CD1 ILE A 22 6.195 11.464 6.398 1.00 0.00 C ATOM 0 H ILE A 22 4.344 7.902 7.321 1.00 0.00 H new ATOM 0 HA ILE A 22 6.859 9.041 6.532 1.00 0.00 H new ATOM 0 HB ILE A 22 4.708 9.829 8.077 1.00 0.00 H new ATOM 0 HG12 ILE A 22 6.057 11.879 8.486 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.510 11.018 8.018 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.607 10.337 10.314 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.475 8.586 10.023 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.063 9.386 9.935 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.688 12.412 6.183 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.599 10.689 5.746 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.124 11.564 6.222 1.00 0.00 H new ATOM 340 N ASN A 23 6.785 6.600 8.658 1.00 0.00 N ATOM 341 CA ASN A 23 7.607 5.665 9.411 1.00 0.00 C ATOM 342 C ASN A 23 8.566 4.948 8.472 1.00 0.00 C ATOM 343 O ASN A 23 9.783 5.092 8.584 1.00 0.00 O ATOM 344 CB ASN A 23 6.727 4.648 10.144 1.00 0.00 C ATOM 345 CG ASN A 23 7.457 3.964 11.283 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.508 4.478 12.400 1.00 0.00 O ATOM 347 ND2 ASN A 23 8.028 2.797 11.005 1.00 0.00 N ATOM 0 H ASN A 23 5.810 6.319 8.557 1.00 0.00 H new ATOM 0 HA ASN A 23 8.182 6.221 10.152 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.843 5.152 10.534 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.379 3.896 9.436 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.534 2.291 11.732 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.961 2.407 10.065 1.00 0.00 H new ATOM 354 N ILE A 24 8.006 4.188 7.535 1.00 0.00 N ATOM 355 CA ILE A 24 8.806 3.457 6.568 1.00 0.00 C ATOM 356 C ILE A 24 9.800 4.373 5.870 1.00 0.00 C ATOM 357 O ILE A 24 10.903 3.952 5.523 1.00 0.00 O ATOM 358 CB ILE A 24 7.920 2.776 5.509 1.00 0.00 C ATOM 359 CG1 ILE A 24 6.962 3.787 4.880 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.149 1.621 6.124 1.00 0.00 C ATOM 361 CD1 ILE A 24 6.402 3.339 3.548 1.00 0.00 C ATOM 0 H ILE A 24 6.999 4.065 7.428 1.00 0.00 H new ATOM 0 HA ILE A 24 9.351 2.693 7.122 1.00 0.00 H new ATOM 0 HB ILE A 24 8.564 2.380 4.724 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.137 3.971 5.568 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.483 4.735 4.746 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.528 1.151 5.361 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.850 0.888 6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.515 1.994 6.929 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.730 4.105 3.160 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.219 3.182 2.844 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.852 2.407 3.679 1.00 0.00 H new ATOM 373 N ALA A 25 9.411 5.627 5.666 1.00 0.00 N ATOM 374 CA ALA A 25 10.289 6.585 5.010 1.00 0.00 C ATOM 375 C ALA A 25 11.446 6.963 5.920 1.00 0.00 C ATOM 376 O ALA A 25 12.606 6.932 5.511 1.00 0.00 O ATOM 377 CB ALA A 25 9.512 7.822 4.585 1.00 0.00 C ATOM 0 H ALA A 25 8.503 6.000 5.943 1.00 0.00 H new ATOM 0 HA ALA A 25 10.699 6.116 4.115 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.186 8.525 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.722 7.535 3.891 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.070 8.293 5.463 1.00 0.00 H new ATOM 383 N SER A 26 11.124 7.302 7.160 1.00 0.00 N ATOM 384 CA SER A 26 12.142 7.667 8.130 1.00 0.00 C ATOM 385 C SER A 26 13.012 6.458 8.464 1.00 0.00 C ATOM 386 O SER A 26 14.041 6.587 9.128 1.00 0.00 O ATOM 387 CB SER A 26 11.491 8.211 9.403 1.00 0.00 C ATOM 388 OG SER A 26 11.497 9.628 9.412 1.00 0.00 O ATOM 0 H SER A 26 10.169 7.331 7.516 1.00 0.00 H new ATOM 0 HA SER A 26 12.771 8.445 7.697 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.466 7.848 9.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.024 7.836 10.277 1.00 0.00 H new ATOM 0 HG SER A 26 11.074 9.952 10.235 1.00 0.00 H new ATOM 394 N THR A 27 12.590 5.280 8.002 1.00 0.00 N ATOM 395 CA THR A 27 13.335 4.050 8.257 1.00 0.00 C ATOM 396 C THR A 27 14.334 3.763 7.140 1.00 0.00 C ATOM 397 O THR A 27 15.372 3.143 7.369 1.00 0.00 O ATOM 398 CB THR A 27 12.380 2.862 8.417 1.00 0.00 C ATOM 399 OG1 THR A 27 11.152 3.277 8.983 1.00 0.00 O ATOM 400 CG2 THR A 27 12.935 1.759 9.292 1.00 0.00 C ATOM 0 H THR A 27 11.740 5.154 7.452 1.00 0.00 H new ATOM 0 HA THR A 27 13.889 4.190 9.185 1.00 0.00 H new ATOM 0 HB THR A 27 12.240 2.470 7.409 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.720 3.925 8.388 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.208 0.950 9.362 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.859 1.379 8.857 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.138 2.152 10.288 1.00 0.00 H new ATOM 408 N ALA A 28 14.011 4.204 5.929 1.00 0.00 N ATOM 409 CA ALA A 28 14.879 3.980 4.779 1.00 0.00 C ATOM 410 C ALA A 28 16.214 4.694 4.936 1.00 0.00 C ATOM 411 O ALA A 28 17.267 4.126 4.652 1.00 0.00 O ATOM 412 CB ALA A 28 14.188 4.421 3.497 1.00 0.00 C ATOM 0 H ALA A 28 13.155 4.718 5.719 1.00 0.00 H new ATOM 0 HA ALA A 28 15.081 2.910 4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.850 4.247 2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.269 3.850 3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.949 5.483 3.559 1.00 0.00 H new ATOM 418 N HIS A 29 16.168 5.939 5.388 1.00 0.00 N ATOM 419 CA HIS A 29 17.383 6.720 5.580 1.00 0.00 C ATOM 420 C HIS A 29 18.175 6.190 6.769 1.00 0.00 C ATOM 421 O HIS A 29 19.405 6.168 6.752 1.00 0.00 O ATOM 422 CB HIS A 29 17.042 8.194 5.795 1.00 0.00 C ATOM 423 CG HIS A 29 16.379 8.465 7.109 1.00 0.00 C ATOM 424 ND1 HIS A 29 16.992 8.236 8.323 1.00 0.00 N ATOM 425 CD2 HIS A 29 15.146 8.946 7.396 1.00 0.00 C ATOM 426 CE1 HIS A 29 16.163 8.564 9.301 1.00 0.00 C ATOM 427 NE2 HIS A 29 15.039 8.998 8.764 1.00 0.00 N ATOM 0 H HIS A 29 15.306 6.429 5.628 1.00 0.00 H new ATOM 0 HA HIS A 29 17.994 6.628 4.682 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.956 8.784 5.729 1.00 0.00 H new ATOM 0 HB3 HIS A 29 16.388 8.529 4.990 1.00 0.00 H new ATOM 0 HD2 HIS A 29 14.389 9.235 6.682 1.00 0.00 H new ATOM 0 HE1 HIS A 29 16.371 8.489 10.358 1.00 0.00 H new ATOM 0 HE2 HIS A 29 14.222 9.320 9.282 1.00 0.00 H new ATOM 436 N ASP A 30 17.456 5.756 7.800 1.00 0.00 N ATOM 437 CA ASP A 30 18.085 5.218 8.999 1.00 0.00 C ATOM 438 C ASP A 30 18.700 3.856 8.713 1.00 0.00 C ATOM 439 O ASP A 30 19.794 3.545 9.183 1.00 0.00 O ATOM 440 CB ASP A 30 17.064 5.100 10.131 1.00 0.00 C ATOM 441 CG ASP A 30 17.705 5.203 11.500 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.164 6.307 11.858 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.749 4.179 12.214 1.00 0.00 O ATOM 0 H ASP A 30 16.436 5.767 7.828 1.00 0.00 H new ATOM 0 HA ASP A 30 18.875 5.903 9.306 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.315 5.884 10.024 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.542 4.147 10.048 1.00 0.00 H new ATOM 448 N VAL A 31 17.991 3.052 7.934 1.00 0.00 N ATOM 449 CA VAL A 31 18.468 1.727 7.577 1.00 0.00 C ATOM 450 C VAL A 31 19.559 1.824 6.521 1.00 0.00 C ATOM 451 O VAL A 31 20.583 1.146 6.605 1.00 0.00 O ATOM 452 CB VAL A 31 17.320 0.844 7.055 1.00 0.00 C ATOM 453 CG1 VAL A 31 17.838 -0.525 6.663 1.00 0.00 C ATOM 454 CG2 VAL A 31 16.219 0.724 8.099 1.00 0.00 C ATOM 0 H VAL A 31 17.083 3.296 7.538 1.00 0.00 H new ATOM 0 HA VAL A 31 18.876 1.267 8.477 1.00 0.00 H new ATOM 0 HB VAL A 31 16.899 1.317 6.168 1.00 0.00 H new ATOM 0 HG11 VAL A 31 17.012 -1.135 6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 31 18.587 -0.420 5.879 1.00 0.00 H new ATOM 0 HG13 VAL A 31 18.287 -1.006 7.532 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.417 0.096 7.711 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.625 0.275 9.006 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.826 1.714 8.329 1.00 0.00 H new ATOM 464 N TYR A 32 19.340 2.689 5.539 1.00 0.00 N ATOM 465 CA TYR A 32 20.312 2.899 4.476 1.00 0.00 C ATOM 466 C TYR A 32 21.597 3.476 5.057 1.00 0.00 C ATOM 467 O TYR A 32 22.664 3.396 4.448 1.00 0.00 O ATOM 468 CB TYR A 32 19.742 3.841 3.414 1.00 0.00 C ATOM 469 CG TYR A 32 20.764 4.314 2.407 1.00 0.00 C ATOM 470 CD1 TYR A 32 21.018 3.585 1.253 1.00 0.00 C ATOM 471 CD2 TYR A 32 21.477 5.488 2.612 1.00 0.00 C ATOM 472 CE1 TYR A 32 21.953 4.013 0.330 1.00 0.00 C ATOM 473 CE2 TYR A 32 22.413 5.924 1.693 1.00 0.00 C ATOM 474 CZ TYR A 32 22.648 5.183 0.554 1.00 0.00 C ATOM 475 OH TYR A 32 23.581 5.611 -0.362 1.00 0.00 O ATOM 0 H TYR A 32 18.497 3.257 5.457 1.00 0.00 H new ATOM 0 HA TYR A 32 20.534 1.941 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 32 18.934 3.333 2.887 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.304 4.708 3.908 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.476 2.668 1.074 1.00 0.00 H new ATOM 0 HD2 TYR A 32 21.297 6.070 3.504 1.00 0.00 H new ATOM 0 HE1 TYR A 32 22.139 3.434 -0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 32 22.958 6.840 1.866 1.00 0.00 H new ATOM 0 HH TYR A 32 23.979 6.452 -0.055 1.00 0.00 H new ATOM 485 N SER A 33 21.478 4.051 6.250 1.00 0.00 N ATOM 486 CA SER A 33 22.617 4.638 6.941 1.00 0.00 C ATOM 487 C SER A 33 23.502 3.549 7.529 1.00 0.00 C ATOM 488 O SER A 33 24.659 3.396 7.138 1.00 0.00 O ATOM 489 CB SER A 33 22.133 5.569 8.048 1.00 0.00 C ATOM 490 OG SER A 33 22.763 6.836 7.964 1.00 0.00 O ATOM 0 H SER A 33 20.597 4.122 6.760 1.00 0.00 H new ATOM 0 HA SER A 33 23.201 5.212 6.222 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.052 5.692 7.977 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.340 5.121 9.020 1.00 0.00 H new ATOM 0 HG SER A 33 22.433 7.414 8.684 1.00 0.00 H new ATOM 496 N PHE A 34 22.943 2.781 8.455 1.00 0.00 N ATOM 497 CA PHE A 34 23.679 1.688 9.078 1.00 0.00 C ATOM 498 C PHE A 34 23.877 0.557 8.074 1.00 0.00 C ATOM 499 O PHE A 34 24.592 -0.410 8.337 1.00 0.00 O ATOM 500 CB PHE A 34 22.929 1.169 10.309 1.00 0.00 C ATOM 501 CG PHE A 34 22.829 2.173 11.422 1.00 0.00 C ATOM 502 CD1 PHE A 34 23.529 3.368 11.362 1.00 0.00 C ATOM 503 CD2 PHE A 34 22.031 1.921 12.527 1.00 0.00 C ATOM 504 CE1 PHE A 34 23.435 4.293 12.384 1.00 0.00 C ATOM 505 CE2 PHE A 34 21.934 2.844 13.552 1.00 0.00 C ATOM 506 CZ PHE A 34 22.637 4.031 13.481 1.00 0.00 C ATOM 0 H PHE A 34 21.986 2.894 8.790 1.00 0.00 H new ATOM 0 HA PHE A 34 24.653 2.060 9.396 1.00 0.00 H new ATOM 0 HB2 PHE A 34 21.924 0.868 10.012 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.432 0.276 10.681 1.00 0.00 H new ATOM 0 HD1 PHE A 34 24.155 3.578 10.507 1.00 0.00 H new ATOM 0 HD2 PHE A 34 21.479 0.994 12.588 1.00 0.00 H new ATOM 0 HE1 PHE A 34 23.985 5.221 12.325 1.00 0.00 H new ATOM 0 HE2 PHE A 34 21.309 2.637 14.408 1.00 0.00 H new ATOM 0 HZ PHE A 34 22.563 4.753 14.281 1.00 0.00 H new ATOM 516 N PHE A 35 23.228 0.691 6.920 1.00 0.00 N ATOM 517 CA PHE A 35 23.310 -0.306 5.860 1.00 0.00 C ATOM 518 C PHE A 35 24.758 -0.609 5.481 1.00 0.00 C ATOM 519 O PHE A 35 25.356 -1.538 6.017 1.00 0.00 O ATOM 520 CB PHE A 35 22.533 0.171 4.630 1.00 0.00 C ATOM 521 CG PHE A 35 21.309 -0.646 4.335 1.00 0.00 C ATOM 522 CD1 PHE A 35 20.638 -1.310 5.348 1.00 0.00 C ATOM 523 CD2 PHE A 35 20.836 -0.755 3.038 1.00 0.00 C ATOM 524 CE1 PHE A 35 19.517 -2.070 5.072 1.00 0.00 C ATOM 525 CE2 PHE A 35 19.716 -1.512 2.756 1.00 0.00 C ATOM 526 CZ PHE A 35 19.056 -2.170 3.774 1.00 0.00 C ATOM 0 H PHE A 35 22.634 1.489 6.696 1.00 0.00 H new ATOM 0 HA PHE A 35 22.865 -1.228 6.235 1.00 0.00 H new ATOM 0 HB2 PHE A 35 22.238 1.210 4.778 1.00 0.00 H new ATOM 0 HB3 PHE A 35 23.193 0.147 3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 35 20.994 -1.233 6.365 1.00 0.00 H new ATOM 0 HD2 PHE A 35 21.349 -0.242 2.238 1.00 0.00 H new ATOM 0 HE1 PHE A 35 19.003 -2.585 5.870 1.00 0.00 H new ATOM 0 HE2 PHE A 35 19.357 -1.589 1.740 1.00 0.00 H new ATOM 0 HZ PHE A 35 18.180 -2.763 3.556 1.00 0.00 H new ATOM 536 N LYS A 36 25.299 0.181 4.547 1.00 0.00 N ATOM 537 CA LYS A 36 26.674 0.024 4.053 1.00 0.00 C ATOM 538 C LYS A 36 27.333 -1.273 4.529 1.00 0.00 C ATOM 539 O LYS A 36 27.472 -2.221 3.756 1.00 0.00 O ATOM 540 CB LYS A 36 27.527 1.228 4.457 1.00 0.00 C ATOM 541 CG LYS A 36 27.583 2.320 3.403 1.00 0.00 C ATOM 542 CD LYS A 36 26.456 3.322 3.581 1.00 0.00 C ATOM 543 CE LYS A 36 25.871 3.744 2.243 1.00 0.00 C ATOM 544 NZ LYS A 36 25.455 2.573 1.423 1.00 0.00 N ATOM 0 H LYS A 36 24.794 0.952 4.110 1.00 0.00 H new ATOM 0 HA LYS A 36 26.612 -0.031 2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 36 27.131 1.648 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 36 28.541 0.889 4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 36 28.542 2.835 3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 36 27.521 1.873 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 36 25.673 2.884 4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 36 26.828 4.200 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 36 25.011 4.393 2.411 1.00 0.00 H new ATOM 0 HE3 LYS A 36 26.608 4.328 1.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 26.020 2.542 0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 25.607 1.698 1.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.447 2.659 1.181 1.00 0.00 H new ATOM 558 N PRO A 37 27.752 -1.336 5.806 1.00 0.00 N ATOM 559 CA PRO A 37 28.397 -2.524 6.358 1.00 0.00 C ATOM 560 C PRO A 37 27.676 -3.810 5.972 1.00 0.00 C ATOM 561 O PRO A 37 28.298 -4.860 5.807 1.00 0.00 O ATOM 562 CB PRO A 37 28.319 -2.324 7.873 1.00 0.00 C ATOM 563 CG PRO A 37 28.060 -0.870 8.102 1.00 0.00 C ATOM 564 CD PRO A 37 27.627 -0.255 6.796 1.00 0.00 C ATOM 0 HA PRO A 37 29.414 -2.630 5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.522 -2.931 8.303 1.00 0.00 H new ATOM 0 HB3 PRO A 37 29.248 -2.632 8.352 1.00 0.00 H new ATOM 0 HG2 PRO A 37 27.287 -0.737 8.859 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.959 -0.378 8.474 1.00 0.00 H new ATOM 0 HD2 PRO A 37 26.602 0.111 6.853 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.255 0.596 6.533 1.00 0.00 H new ATOM 572 N LYS A 38 26.357 -3.723 5.848 1.00 0.00 N ATOM 573 CA LYS A 38 25.541 -4.880 5.500 1.00 0.00 C ATOM 574 C LYS A 38 25.215 -4.916 4.010 1.00 0.00 C ATOM 575 O LYS A 38 25.763 -5.728 3.266 1.00 0.00 O ATOM 576 CB LYS A 38 24.247 -4.866 6.315 1.00 0.00 C ATOM 577 CG LYS A 38 23.845 -6.232 6.842 1.00 0.00 C ATOM 578 CD LYS A 38 22.478 -6.193 7.505 1.00 0.00 C ATOM 579 CE LYS A 38 21.373 -5.950 6.490 1.00 0.00 C ATOM 580 NZ LYS A 38 20.161 -5.354 7.116 1.00 0.00 N ATOM 0 H LYS A 38 25.829 -2.861 5.984 1.00 0.00 H new ATOM 0 HA LYS A 38 26.116 -5.776 5.736 1.00 0.00 H new ATOM 0 HB2 LYS A 38 24.364 -4.182 7.155 1.00 0.00 H new ATOM 0 HB3 LYS A 38 23.441 -4.474 5.695 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.833 -6.950 6.022 1.00 0.00 H new ATOM 0 HG3 LYS A 38 24.589 -6.580 7.559 1.00 0.00 H new ATOM 0 HD2 LYS A 38 22.297 -7.135 8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 38 22.460 -5.406 8.259 1.00 0.00 H new ATOM 0 HE2 LYS A 38 21.740 -5.287 5.707 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.107 -6.892 6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.432 -5.205 6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 19.795 -5.998 7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 20.408 -4.442 7.551 1.00 0.00 H new ATOM 594 N HIS A 39 24.309 -4.043 3.587 1.00 0.00 N ATOM 595 CA HIS A 39 23.898 -3.989 2.189 1.00 0.00 C ATOM 596 C HIS A 39 23.658 -5.394 1.647 1.00 0.00 C ATOM 597 O HIS A 39 23.649 -6.366 2.401 1.00 0.00 O ATOM 598 CB HIS A 39 24.950 -3.267 1.342 1.00 0.00 C ATOM 599 CG HIS A 39 24.595 -1.843 1.054 1.00 0.00 C ATOM 600 ND1 HIS A 39 23.842 -1.077 1.915 1.00 0.00 N ATOM 601 CD2 HIS A 39 24.889 -1.044 -0.001 1.00 0.00 C ATOM 602 CE1 HIS A 39 23.686 0.132 1.406 1.00 0.00 C ATOM 603 NE2 HIS A 39 24.311 0.178 0.245 1.00 0.00 N ATOM 0 H HIS A 39 23.845 -3.364 4.190 1.00 0.00 H new ATOM 0 HA HIS A 39 22.965 -3.429 2.131 1.00 0.00 H new ATOM 0 HB2 HIS A 39 25.909 -3.299 1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 39 25.078 -3.801 0.400 1.00 0.00 H new ATOM 0 HD2 HIS A 39 25.468 -1.317 -0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 39 23.140 0.944 1.862 1.00 0.00 H new ATOM 0 HE2 HIS A 39 24.358 0.990 -0.371 1.00 0.00 H new