USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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+ -153:sc= -0.405 (180deg=-1.08) 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= 0.739 K(o=0.74,f=-0.0049) USER MOD Single : A 26 SER OG : rot -21:sc= 1.01 USER MOD Single : A 27 THR OG1 : rot 65:sc= 0.953 USER MOD Single : A 29 HIS : no HE2:sc= -5.44! C(o=-5.4!,f=-10!) 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+ -164:sc= -0.121 (180deg=-0.515) USER MOD Single : A 38 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.134) USER MOD Single : A 39 HIS : no HD1:sc= -3.83! C(o=-3.8!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.378 3.483 8.461 1.00 0.00 N ATOM 82 CA LYS A 6 -17.635 3.264 7.230 1.00 0.00 C ATOM 83 C LYS A 6 -16.430 4.191 7.184 1.00 0.00 C ATOM 84 O LYS A 6 -15.477 3.958 6.442 1.00 0.00 O ATOM 85 CB LYS A 6 -18.532 3.505 6.014 1.00 0.00 C ATOM 86 CG LYS A 6 -19.110 2.232 5.417 1.00 0.00 C ATOM 87 CD LYS A 6 -20.601 2.371 5.154 1.00 0.00 C ATOM 88 CE LYS A 6 -21.117 1.242 4.278 1.00 0.00 C ATOM 89 NZ LYS A 6 -20.180 0.931 3.164 1.00 0.00 N ATOM 0 HA LYS A 6 -17.291 2.230 7.206 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.351 4.164 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -17.958 4.026 5.248 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -18.595 1.998 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.935 1.398 6.096 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -21.140 2.374 6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.799 3.328 4.671 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -21.267 0.350 4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -22.090 1.516 3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.711 0.528 2.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.703 1.803 2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.470 0.244 3.489 1.00 0.00 H new ATOM 103 N ALA A 7 -16.476 5.238 8.002 1.00 0.00 N ATOM 104 CA ALA A 7 -15.382 6.195 8.074 1.00 0.00 C ATOM 105 C ALA A 7 -14.381 5.755 9.127 1.00 0.00 C ATOM 106 O ALA A 7 -13.170 5.878 8.945 1.00 0.00 O ATOM 107 CB ALA A 7 -15.907 7.588 8.387 1.00 0.00 C ATOM 0 H ALA A 7 -17.259 5.443 8.623 1.00 0.00 H new ATOM 0 HA ALA A 7 -14.883 6.231 7.105 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.073 8.288 8.436 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -16.598 7.901 7.604 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.427 7.574 9.345 1.00 0.00 H new ATOM 113 N ILE A 8 -14.901 5.227 10.228 1.00 0.00 N ATOM 114 CA ILE A 8 -14.054 4.752 11.307 1.00 0.00 C ATOM 115 C ILE A 8 -13.312 3.493 10.881 1.00 0.00 C ATOM 116 O ILE A 8 -12.156 3.285 11.251 1.00 0.00 O ATOM 117 CB ILE A 8 -14.868 4.475 12.589 1.00 0.00 C ATOM 118 CG1 ILE A 8 -13.973 4.595 13.822 1.00 0.00 C ATOM 119 CG2 ILE A 8 -15.525 3.102 12.538 1.00 0.00 C ATOM 120 CD1 ILE A 8 -14.737 4.890 15.093 1.00 0.00 C ATOM 0 H ILE A 8 -15.902 5.119 10.394 1.00 0.00 H new ATOM 0 HA ILE A 8 -13.333 5.538 11.530 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.659 5.222 12.655 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.416 3.667 13.949 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.241 5.386 13.655 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -16.091 2.935 13.454 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.198 3.052 11.682 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.757 2.335 12.441 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.040 4.962 15.928 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.273 5.833 14.985 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.450 4.088 15.284 1.00 0.00 H new ATOM 132 N LYS A 9 -13.974 2.663 10.078 1.00 0.00 N ATOM 133 CA LYS A 9 -13.359 1.441 9.586 1.00 0.00 C ATOM 134 C LYS A 9 -12.391 1.774 8.461 1.00 0.00 C ATOM 135 O LYS A 9 -11.236 1.341 8.463 1.00 0.00 O ATOM 136 CB LYS A 9 -14.421 0.454 9.100 1.00 0.00 C ATOM 137 CG LYS A 9 -13.866 -0.926 8.787 1.00 0.00 C ATOM 138 CD LYS A 9 -14.509 -1.519 7.543 1.00 0.00 C ATOM 139 CE LYS A 9 -15.460 -2.652 7.893 1.00 0.00 C ATOM 140 NZ LYS A 9 -15.445 -3.726 6.862 1.00 0.00 N ATOM 0 H LYS A 9 -14.930 2.816 9.758 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.812 0.970 10.403 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.196 0.362 9.861 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.898 0.856 8.207 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.787 -0.861 8.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.036 -1.588 9.636 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.051 -0.740 7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.733 -1.888 6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.184 -3.073 8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.472 -2.259 7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.106 -4.480 7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.733 -3.330 5.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.485 -4.119 6.784 1.00 0.00 H new ATOM 154 N LYS A 10 -12.864 2.569 7.511 1.00 0.00 N ATOM 155 CA LYS A 10 -12.034 2.982 6.394 1.00 0.00 C ATOM 156 C LYS A 10 -10.799 3.700 6.912 1.00 0.00 C ATOM 157 O LYS A 10 -9.760 3.725 6.254 1.00 0.00 O ATOM 158 CB LYS A 10 -12.810 3.894 5.446 1.00 0.00 C ATOM 159 CG LYS A 10 -12.142 4.063 4.092 1.00 0.00 C ATOM 160 CD LYS A 10 -12.718 3.102 3.067 1.00 0.00 C ATOM 161 CE LYS A 10 -13.790 3.767 2.221 1.00 0.00 C ATOM 162 NZ LYS A 10 -15.157 3.466 2.727 1.00 0.00 N ATOM 0 H LYS A 10 -13.815 2.938 7.493 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.732 2.093 5.840 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.811 3.488 5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.927 4.873 5.910 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.272 5.088 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.070 3.894 4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.920 2.735 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.140 2.236 3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.633 4.846 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.701 3.428 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.862 3.937 2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.316 2.438 2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.250 3.812 3.703 1.00 0.00 H new ATOM 176 N ALA A 11 -10.917 4.274 8.108 1.00 0.00 N ATOM 177 CA ALA A 11 -9.801 4.976 8.716 1.00 0.00 C ATOM 178 C ALA A 11 -8.720 3.990 9.111 1.00 0.00 C ATOM 179 O ALA A 11 -7.570 4.127 8.705 1.00 0.00 O ATOM 180 CB ALA A 11 -10.261 5.790 9.916 1.00 0.00 C ATOM 0 H ALA A 11 -11.770 4.264 8.668 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.386 5.670 7.985 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.407 6.307 10.354 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.003 6.522 9.596 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.703 5.126 10.658 1.00 0.00 H new ATOM 186 N GLY A 12 -9.097 2.976 9.877 1.00 0.00 N ATOM 187 CA GLY A 12 -8.128 1.975 10.265 1.00 0.00 C ATOM 188 C GLY A 12 -7.404 1.441 9.050 1.00 0.00 C ATOM 189 O GLY A 12 -6.291 0.919 9.151 1.00 0.00 O ATOM 0 H GLY A 12 -10.042 2.830 10.232 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.410 2.406 10.963 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.628 1.159 10.786 1.00 0.00 H new ATOM 193 N ALA A 13 -8.042 1.591 7.889 1.00 0.00 N ATOM 194 CA ALA A 13 -7.461 1.135 6.633 1.00 0.00 C ATOM 195 C ALA A 13 -6.449 2.145 6.111 1.00 0.00 C ATOM 196 O ALA A 13 -5.242 1.898 6.128 1.00 0.00 O ATOM 197 CB ALA A 13 -8.553 0.899 5.601 1.00 0.00 C ATOM 0 H ALA A 13 -8.960 2.025 7.796 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.943 0.194 6.816 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.104 0.559 4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.244 0.141 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.095 1.828 5.425 1.00 0.00 H new ATOM 203 N ALA A 14 -6.947 3.288 5.655 1.00 0.00 N ATOM 204 CA ALA A 14 -6.084 4.338 5.138 1.00 0.00 C ATOM 205 C ALA A 14 -4.997 4.673 6.148 1.00 0.00 C ATOM 206 O ALA A 14 -3.931 5.175 5.791 1.00 0.00 O ATOM 207 CB ALA A 14 -6.901 5.575 4.797 1.00 0.00 C ATOM 0 H ALA A 14 -7.942 3.509 5.633 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.607 3.981 4.225 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.241 6.352 4.411 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.645 5.323 4.041 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.403 5.938 5.694 1.00 0.00 H new ATOM 213 N ILE A 15 -5.274 4.375 7.412 1.00 0.00 N ATOM 214 CA ILE A 15 -4.321 4.626 8.481 1.00 0.00 C ATOM 215 C ILE A 15 -3.106 3.729 8.315 1.00 0.00 C ATOM 216 O ILE A 15 -1.985 4.208 8.145 1.00 0.00 O ATOM 217 CB ILE A 15 -4.955 4.391 9.868 1.00 0.00 C ATOM 218 CG1 ILE A 15 -5.917 5.531 10.210 1.00 0.00 C ATOM 219 CG2 ILE A 15 -3.878 4.260 10.936 1.00 0.00 C ATOM 220 CD1 ILE A 15 -5.227 6.779 10.718 1.00 0.00 C ATOM 0 H ILE A 15 -6.153 3.959 7.720 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.017 5.671 8.419 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.518 3.458 9.838 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.497 5.783 9.322 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.623 5.184 10.965 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.346 4.095 11.906 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.230 3.417 10.698 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.286 5.175 10.970 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.973 7.543 10.939 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.669 6.543 11.624 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.541 7.151 9.957 1.00 0.00 H new ATOM 232 N GLY A 16 -3.337 2.423 8.344 1.00 0.00 N ATOM 233 CA GLY A 16 -2.245 1.488 8.173 1.00 0.00 C ATOM 234 C GLY A 16 -1.337 1.907 7.036 1.00 0.00 C ATOM 235 O GLY A 16 -0.116 1.762 7.117 1.00 0.00 O ATOM 0 H GLY A 16 -4.254 1.998 8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.670 1.424 9.097 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.643 0.493 7.976 1.00 0.00 H new ATOM 239 N LYS A 17 -1.938 2.444 5.976 1.00 0.00 N ATOM 240 CA LYS A 17 -1.179 2.904 4.820 1.00 0.00 C ATOM 241 C LYS A 17 -0.436 4.189 5.153 1.00 0.00 C ATOM 242 O LYS A 17 0.768 4.301 4.924 1.00 0.00 O ATOM 243 CB LYS A 17 -2.111 3.130 3.627 1.00 0.00 C ATOM 244 CG LYS A 17 -3.135 2.025 3.444 1.00 0.00 C ATOM 245 CD LYS A 17 -4.416 2.548 2.819 1.00 0.00 C ATOM 246 CE LYS A 17 -4.663 1.926 1.455 1.00 0.00 C ATOM 247 NZ LYS A 17 -5.851 2.517 0.781 1.00 0.00 N ATOM 0 H LYS A 17 -2.947 2.570 5.896 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.452 2.136 4.556 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.631 4.079 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.513 3.215 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.716 1.241 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.359 1.572 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.258 2.332 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.358 3.632 2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.783 2.066 0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.807 0.851 1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.985 2.065 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.696 2.361 1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.704 3.538 0.651 1.00 0.00 H new ATOM 261 N GLY A 18 -1.162 5.152 5.706 1.00 0.00 N ATOM 262 CA GLY A 18 -0.553 6.414 6.078 1.00 0.00 C ATOM 263 C GLY A 18 0.622 6.214 7.012 1.00 0.00 C ATOM 264 O GLY A 18 1.735 6.662 6.729 1.00 0.00 O ATOM 0 H GLY A 18 -2.160 5.082 5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.220 6.936 5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.297 7.049 6.559 1.00 0.00 H new ATOM 268 N LEU A 19 0.380 5.523 8.121 1.00 0.00 N ATOM 269 CA LEU A 19 1.432 5.250 9.088 1.00 0.00 C ATOM 270 C LEU A 19 2.535 4.430 8.431 1.00 0.00 C ATOM 271 O LEU A 19 3.685 4.447 8.869 1.00 0.00 O ATOM 272 CB LEU A 19 0.869 4.504 10.300 1.00 0.00 C ATOM 273 CG LEU A 19 0.642 5.368 11.542 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.551 4.859 12.336 1.00 0.00 C ATOM 275 CD2 LEU A 19 1.891 5.388 12.411 1.00 0.00 C ATOM 0 H LEU A 19 -0.533 5.144 8.370 1.00 0.00 H new ATOM 0 HA LEU A 19 1.847 6.198 9.432 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.078 4.045 10.017 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.551 3.694 10.559 1.00 0.00 H new ATOM 0 HG LEU A 19 0.430 6.387 11.219 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.697 5.486 13.216 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.445 4.894 11.713 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.368 3.831 12.649 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.713 6.007 13.290 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.132 4.372 12.725 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.724 5.799 11.841 1.00 0.00 H new ATOM 287 N ARG A 20 2.169 3.720 7.367 1.00 0.00 N ATOM 288 CA ARG A 20 3.119 2.898 6.629 1.00 0.00 C ATOM 289 C ARG A 20 4.205 3.769 6.012 1.00 0.00 C ATOM 290 O ARG A 20 5.396 3.533 6.216 1.00 0.00 O ATOM 291 CB ARG A 20 2.397 2.109 5.534 1.00 0.00 C ATOM 292 CG ARG A 20 2.690 0.618 5.561 1.00 0.00 C ATOM 293 CD ARG A 20 1.713 -0.127 6.455 1.00 0.00 C ATOM 294 NE ARG A 20 1.941 -1.569 6.432 1.00 0.00 N ATOM 295 CZ ARG A 20 2.977 -2.158 7.018 1.00 0.00 C ATOM 296 NH1 ARG A 20 3.874 -1.431 7.673 1.00 0.00 N ATOM 297 NH2 ARG A 20 3.119 -3.475 6.951 1.00 0.00 N ATOM 0 H ARG A 20 1.219 3.699 6.997 1.00 0.00 H new ATOM 0 HA ARG A 20 3.583 2.197 7.323 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.323 2.261 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.683 2.509 4.561 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.636 0.217 4.549 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.707 0.453 5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.806 0.239 7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.693 0.084 6.133 1.00 0.00 H new ATOM 0 HE ARG A 20 1.268 -2.156 5.939 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.768 -0.418 7.727 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.669 -1.885 8.122 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.432 -4.037 6.449 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.915 -3.926 7.402 1.00 0.00 H new ATOM 311 N ALA A 21 3.785 4.784 5.262 1.00 0.00 N ATOM 312 CA ALA A 21 4.722 5.698 4.624 1.00 0.00 C ATOM 313 C ALA A 21 5.680 6.286 5.652 1.00 0.00 C ATOM 314 O ALA A 21 6.887 6.362 5.421 1.00 0.00 O ATOM 315 CB ALA A 21 3.972 6.805 3.899 1.00 0.00 C ATOM 0 H ALA A 21 2.803 4.993 5.082 1.00 0.00 H new ATOM 0 HA ALA A 21 5.306 5.139 3.892 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.686 7.480 3.427 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.327 6.369 3.136 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.364 7.361 4.613 1.00 0.00 H new ATOM 321 N ILE A 22 5.131 6.693 6.794 1.00 0.00 N ATOM 322 CA ILE A 22 5.938 7.266 7.863 1.00 0.00 C ATOM 323 C ILE A 22 6.940 6.245 8.388 1.00 0.00 C ATOM 324 O ILE A 22 8.073 6.589 8.730 1.00 0.00 O ATOM 325 CB ILE A 22 5.060 7.768 9.029 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.280 9.018 8.613 1.00 0.00 C ATOM 327 CG2 ILE A 22 5.911 8.057 10.256 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.890 9.038 7.150 1.00 0.00 C ATOM 0 H ILE A 22 4.134 6.636 7.001 1.00 0.00 H new ATOM 0 HA ILE A 22 6.474 8.116 7.441 1.00 0.00 H new ATOM 0 HB ILE A 22 4.347 6.983 9.283 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.378 9.091 9.221 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.883 9.900 8.831 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.273 8.410 11.066 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.422 7.146 10.567 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.648 8.823 10.015 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.341 9.954 6.932 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.788 8.998 6.533 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.260 8.176 6.930 1.00 0.00 H new ATOM 340 N ASN A 23 6.522 4.985 8.438 1.00 0.00 N ATOM 341 CA ASN A 23 7.389 3.913 8.906 1.00 0.00 C ATOM 342 C ASN A 23 8.563 3.735 7.951 1.00 0.00 C ATOM 343 O ASN A 23 9.721 3.921 8.327 1.00 0.00 O ATOM 344 CB ASN A 23 6.609 2.602 9.023 1.00 0.00 C ATOM 345 CG ASN A 23 6.074 2.369 10.423 1.00 0.00 C ATOM 346 OD1 ASN A 23 6.821 2.017 11.335 1.00 0.00 O ATOM 347 ND2 ASN A 23 4.772 2.564 10.599 1.00 0.00 N ATOM 0 H ASN A 23 5.588 4.682 8.160 1.00 0.00 H new ATOM 0 HA ASN A 23 7.768 4.182 9.892 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.779 2.612 8.317 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.256 1.771 8.742 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.355 2.422 11.519 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.189 2.856 9.814 1.00 0.00 H new ATOM 354 N ILE A 24 8.251 3.386 6.707 1.00 0.00 N ATOM 355 CA ILE A 24 9.276 3.197 5.690 1.00 0.00 C ATOM 356 C ILE A 24 10.097 4.467 5.519 1.00 0.00 C ATOM 357 O ILE A 24 11.274 4.416 5.163 1.00 0.00 O ATOM 358 CB ILE A 24 8.660 2.805 4.333 1.00 0.00 C ATOM 359 CG1 ILE A 24 9.735 2.772 3.245 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.549 3.774 3.955 1.00 0.00 C ATOM 361 CD1 ILE A 24 10.603 1.533 3.288 1.00 0.00 C ATOM 0 H ILE A 24 7.298 3.229 6.380 1.00 0.00 H new ATOM 0 HA ILE A 24 9.921 2.385 6.027 1.00 0.00 H new ATOM 0 HB ILE A 24 8.232 1.807 4.424 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.254 2.835 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.369 3.653 3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.124 3.484 2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.771 3.751 4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.955 4.783 3.882 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.342 1.579 2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.112 1.479 4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.980 0.648 3.157 1.00 0.00 H new ATOM 373 N ALA A 25 9.468 5.611 5.781 1.00 0.00 N ATOM 374 CA ALA A 25 10.147 6.893 5.663 1.00 0.00 C ATOM 375 C ALA A 25 11.148 7.074 6.793 1.00 0.00 C ATOM 376 O ALA A 25 12.300 7.445 6.563 1.00 0.00 O ATOM 377 CB ALA A 25 9.138 8.031 5.655 1.00 0.00 C ATOM 0 H ALA A 25 8.493 5.673 6.075 1.00 0.00 H new ATOM 0 HA ALA A 25 10.691 6.909 4.718 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.663 8.982 5.566 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.460 7.910 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.567 8.017 6.583 1.00 0.00 H new ATOM 383 N SER A 26 10.708 6.791 8.012 1.00 0.00 N ATOM 384 CA SER A 26 11.576 6.903 9.172 1.00 0.00 C ATOM 385 C SER A 26 12.652 5.824 9.129 1.00 0.00 C ATOM 386 O SER A 26 13.577 5.819 9.940 1.00 0.00 O ATOM 387 CB SER A 26 10.762 6.784 10.463 1.00 0.00 C ATOM 388 OG SER A 26 10.157 5.506 10.568 1.00 0.00 O ATOM 0 H SER A 26 9.758 6.483 8.221 1.00 0.00 H new ATOM 0 HA SER A 26 12.056 7.881 9.153 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.410 6.955 11.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.993 7.557 10.485 1.00 0.00 H new ATOM 0 HG SER A 26 10.102 5.096 9.679 1.00 0.00 H new ATOM 394 N THR A 27 12.525 4.908 8.169 1.00 0.00 N ATOM 395 CA THR A 27 13.488 3.825 8.014 1.00 0.00 C ATOM 396 C THR A 27 14.612 4.232 7.070 1.00 0.00 C ATOM 397 O THR A 27 15.790 4.115 7.404 1.00 0.00 O ATOM 398 CB THR A 27 12.793 2.569 7.487 1.00 0.00 C ATOM 399 OG1 THR A 27 11.560 2.361 8.154 1.00 0.00 O ATOM 400 CG2 THR A 27 13.621 1.313 7.652 1.00 0.00 C ATOM 0 H THR A 27 11.765 4.897 7.489 1.00 0.00 H new ATOM 0 HA THR A 27 13.918 3.610 8.992 1.00 0.00 H new ATOM 0 HB THR A 27 12.641 2.748 6.423 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.948 3.097 7.947 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.070 0.459 7.258 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.559 1.422 7.108 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.831 1.152 8.709 1.00 0.00 H new ATOM 408 N ALA A 28 14.237 4.710 5.887 1.00 0.00 N ATOM 409 CA ALA A 28 15.210 5.134 4.887 1.00 0.00 C ATOM 410 C ALA A 28 16.435 5.765 5.538 1.00 0.00 C ATOM 411 O ALA A 28 17.517 5.177 5.554 1.00 0.00 O ATOM 412 CB ALA A 28 14.569 6.110 3.911 1.00 0.00 C ATOM 0 H ALA A 28 13.264 4.813 5.598 1.00 0.00 H new ATOM 0 HA ALA A 28 15.539 4.250 4.342 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.305 6.419 3.169 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.731 5.626 3.410 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.211 6.985 4.454 1.00 0.00 H new ATOM 418 N HIS A 29 16.256 6.966 6.071 1.00 0.00 N ATOM 419 CA HIS A 29 17.346 7.682 6.722 1.00 0.00 C ATOM 420 C HIS A 29 18.113 6.762 7.663 1.00 0.00 C ATOM 421 O HIS A 29 19.343 6.799 7.718 1.00 0.00 O ATOM 422 CB HIS A 29 16.805 8.887 7.493 1.00 0.00 C ATOM 423 CG HIS A 29 15.977 8.515 8.683 1.00 0.00 C ATOM 424 ND1 HIS A 29 16.520 8.056 9.865 1.00 0.00 N ATOM 425 CD2 HIS A 29 14.636 8.537 8.871 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.550 7.812 10.728 1.00 0.00 C ATOM 427 NE2 HIS A 29 14.398 8.097 10.149 1.00 0.00 N ATOM 0 H HIS A 29 15.367 7.465 6.066 1.00 0.00 H new ATOM 0 HA HIS A 29 18.030 8.034 5.950 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.642 9.503 7.822 1.00 0.00 H new ATOM 0 HB3 HIS A 29 16.204 9.499 6.820 1.00 0.00 H new ATOM 0 HD1 HIS A 29 17.515 7.925 10.045 1.00 0.00 H new ATOM 0 HD2 HIS A 29 13.893 8.844 8.150 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.677 7.443 11.735 1.00 0.00 H new ATOM 436 N ASP A 30 17.380 5.934 8.399 1.00 0.00 N ATOM 437 CA ASP A 30 17.992 5.001 9.335 1.00 0.00 C ATOM 438 C ASP A 30 18.887 4.010 8.602 1.00 0.00 C ATOM 439 O ASP A 30 19.997 3.714 9.045 1.00 0.00 O ATOM 440 CB ASP A 30 16.912 4.251 10.119 1.00 0.00 C ATOM 441 CG ASP A 30 17.150 4.297 11.615 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.293 4.035 12.044 1.00 0.00 O ATOM 443 OD2 ASP A 30 16.192 4.595 12.360 1.00 0.00 O ATOM 0 H ASP A 30 16.361 5.891 8.365 1.00 0.00 H new ATOM 0 HA ASP A 30 18.606 5.571 10.033 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.937 4.684 9.895 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.883 3.212 9.790 1.00 0.00 H new ATOM 448 N VAL A 31 18.398 3.503 7.478 1.00 0.00 N ATOM 449 CA VAL A 31 19.153 2.547 6.678 1.00 0.00 C ATOM 450 C VAL A 31 20.497 3.125 6.263 1.00 0.00 C ATOM 451 O VAL A 31 21.531 2.782 6.834 1.00 0.00 O ATOM 452 CB VAL A 31 18.374 2.123 5.419 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.159 1.091 4.625 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.002 1.587 5.795 1.00 0.00 C ATOM 0 H VAL A 31 17.481 3.738 7.099 1.00 0.00 H new ATOM 0 HA VAL A 31 19.315 1.669 7.303 1.00 0.00 H new ATOM 0 HB VAL A 31 18.235 3.001 4.789 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.592 0.805 3.740 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.115 1.516 4.321 1.00 0.00 H new ATOM 0 HG13 VAL A 31 19.334 0.211 5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.467 1.293 4.892 1.00 0.00 H new ATOM 0 HG22 VAL A 31 17.116 0.722 6.448 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.438 2.362 6.315 1.00 0.00 H new ATOM 464 N TYR A 32 20.478 4.011 5.274 1.00 0.00 N ATOM 465 CA TYR A 32 21.703 4.640 4.798 1.00 0.00 C ATOM 466 C TYR A 32 22.622 4.940 5.976 1.00 0.00 C ATOM 467 O TYR A 32 23.846 4.916 5.851 1.00 0.00 O ATOM 468 CB TYR A 32 21.385 5.928 4.035 1.00 0.00 C ATOM 469 CG TYR A 32 21.319 5.744 2.535 1.00 0.00 C ATOM 470 CD1 TYR A 32 20.828 4.569 1.980 1.00 0.00 C ATOM 471 CD2 TYR A 32 21.745 6.748 1.674 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.766 4.399 0.609 1.00 0.00 C ATOM 473 CE2 TYR A 32 21.685 6.586 0.302 1.00 0.00 C ATOM 474 CZ TYR A 32 21.194 5.410 -0.224 1.00 0.00 C ATOM 475 OH TYR A 32 21.133 5.244 -1.589 1.00 0.00 O ATOM 0 H TYR A 32 19.632 4.309 4.788 1.00 0.00 H new ATOM 0 HA TYR A 32 22.207 3.953 4.118 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.431 6.322 4.386 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.144 6.675 4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.489 3.776 2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 32 22.129 7.671 2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.384 3.478 0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 32 22.021 7.376 -0.354 1.00 0.00 H new ATOM 0 HH TYR A 32 21.472 6.050 -2.032 1.00 0.00 H new ATOM 485 N SER A 33 22.010 5.212 7.124 1.00 0.00 N ATOM 486 CA SER A 33 22.748 5.508 8.344 1.00 0.00 C ATOM 487 C SER A 33 23.628 4.331 8.745 1.00 0.00 C ATOM 488 O SER A 33 24.856 4.425 8.733 1.00 0.00 O ATOM 489 CB SER A 33 21.774 5.829 9.474 1.00 0.00 C ATOM 490 OG SER A 33 22.069 7.083 10.066 1.00 0.00 O ATOM 0 H SER A 33 20.996 5.233 7.234 1.00 0.00 H new ATOM 0 HA SER A 33 23.387 6.371 8.157 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.755 5.837 9.087 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.821 5.046 10.231 1.00 0.00 H new ATOM 0 HG SER A 33 21.429 7.264 10.785 1.00 0.00 H new ATOM 496 N PHE A 34 22.989 3.220 9.093 1.00 0.00 N ATOM 497 CA PHE A 34 23.711 2.016 9.491 1.00 0.00 C ATOM 498 C PHE A 34 23.985 1.139 8.276 1.00 0.00 C ATOM 499 O PHE A 34 24.167 -0.072 8.395 1.00 0.00 O ATOM 500 CB PHE A 34 22.915 1.234 10.539 1.00 0.00 C ATOM 501 CG PHE A 34 21.833 0.370 9.955 1.00 0.00 C ATOM 502 CD1 PHE A 34 20.557 0.872 9.760 1.00 0.00 C ATOM 503 CD2 PHE A 34 22.092 -0.945 9.602 1.00 0.00 C ATOM 504 CE1 PHE A 34 19.560 0.080 9.224 1.00 0.00 C ATOM 505 CE2 PHE A 34 21.100 -1.742 9.065 1.00 0.00 C ATOM 506 CZ PHE A 34 19.832 -1.229 8.875 1.00 0.00 C ATOM 0 H PHE A 34 21.973 3.127 9.108 1.00 0.00 H new ATOM 0 HA PHE A 34 24.663 2.314 9.931 1.00 0.00 H new ATOM 0 HB2 PHE A 34 23.600 0.607 11.109 1.00 0.00 H new ATOM 0 HB3 PHE A 34 22.467 1.937 11.241 1.00 0.00 H new ATOM 0 HD1 PHE A 34 20.339 1.895 10.030 1.00 0.00 H new ATOM 0 HD2 PHE A 34 23.082 -1.352 9.749 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.569 0.484 9.078 1.00 0.00 H new ATOM 0 HE2 PHE A 34 21.316 -2.765 8.794 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.055 -1.850 8.455 1.00 0.00 H new ATOM 516 N PHE A 35 24.009 1.765 7.106 1.00 0.00 N ATOM 517 CA PHE A 35 24.254 1.050 5.859 1.00 0.00 C ATOM 518 C PHE A 35 25.733 1.054 5.497 1.00 0.00 C ATOM 519 O PHE A 35 26.323 0.005 5.247 1.00 0.00 O ATOM 520 CB PHE A 35 23.438 1.669 4.724 1.00 0.00 C ATOM 521 CG PHE A 35 22.458 0.715 4.107 1.00 0.00 C ATOM 522 CD1 PHE A 35 21.865 -0.277 4.870 1.00 0.00 C ATOM 523 CD2 PHE A 35 22.138 0.807 2.765 1.00 0.00 C ATOM 524 CE1 PHE A 35 20.971 -1.163 4.301 1.00 0.00 C ATOM 525 CE2 PHE A 35 21.244 -0.075 2.190 1.00 0.00 C ATOM 526 CZ PHE A 35 20.660 -1.062 2.959 1.00 0.00 C ATOM 0 H PHE A 35 23.862 2.768 6.994 1.00 0.00 H new ATOM 0 HA PHE A 35 23.943 0.015 6.003 1.00 0.00 H new ATOM 0 HB2 PHE A 35 22.899 2.536 5.105 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.118 2.030 3.952 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.104 -0.359 5.920 1.00 0.00 H new ATOM 0 HD2 PHE A 35 22.592 1.577 2.159 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.516 -1.934 4.905 1.00 0.00 H new ATOM 0 HE2 PHE A 35 21.002 0.007 1.141 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.961 -1.754 2.512 1.00 0.00 H new ATOM 536 N LYS A 36 26.328 2.239 5.464 1.00 0.00 N ATOM 537 CA LYS A 36 27.739 2.375 5.123 1.00 0.00 C ATOM 538 C LYS A 36 28.607 1.373 5.891 1.00 0.00 C ATOM 539 O LYS A 36 29.600 0.877 5.360 1.00 0.00 O ATOM 540 CB LYS A 36 28.220 3.811 5.371 1.00 0.00 C ATOM 541 CG LYS A 36 28.653 4.096 6.801 1.00 0.00 C ATOM 542 CD LYS A 36 27.687 5.045 7.491 1.00 0.00 C ATOM 543 CE LYS A 36 27.589 6.371 6.754 1.00 0.00 C ATOM 544 NZ LYS A 36 28.922 6.856 6.305 1.00 0.00 N ATOM 0 H LYS A 36 25.856 3.120 5.669 1.00 0.00 H new ATOM 0 HA LYS A 36 27.843 2.152 4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 36 29.056 4.020 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 36 27.419 4.500 5.104 1.00 0.00 H new ATOM 0 HG2 LYS A 36 28.710 3.162 7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.654 4.528 6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 36 26.701 4.585 7.547 1.00 0.00 H new ATOM 0 HD3 LYS A 36 28.016 5.220 8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 36 26.934 6.259 5.890 1.00 0.00 H new ATOM 0 HE3 LYS A 36 27.132 7.116 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 28.859 7.864 6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 29.613 6.732 7.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 29.227 6.312 5.473 1.00 0.00 H new ATOM 558 N PRO A 37 28.251 1.053 7.151 1.00 0.00 N ATOM 559 CA PRO A 37 29.007 0.109 7.970 1.00 0.00 C ATOM 560 C PRO A 37 28.664 -1.340 7.646 1.00 0.00 C ATOM 561 O PRO A 37 29.108 -2.260 8.333 1.00 0.00 O ATOM 562 CB PRO A 37 28.583 0.447 9.410 1.00 0.00 C ATOM 563 CG PRO A 37 27.592 1.568 9.305 1.00 0.00 C ATOM 564 CD PRO A 37 27.101 1.575 7.886 1.00 0.00 C ATOM 0 HA PRO A 37 30.080 0.198 7.799 1.00 0.00 H new ATOM 0 HB2 PRO A 37 28.139 -0.420 9.898 1.00 0.00 H new ATOM 0 HB3 PRO A 37 29.444 0.744 10.009 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.766 1.421 10.000 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.056 2.521 9.559 1.00 0.00 H new ATOM 0 HD2 PRO A 37 26.219 0.947 7.759 1.00 0.00 H new ATOM 0 HD3 PRO A 37 26.829 2.578 7.556 1.00 0.00 H new ATOM 572 N LYS A 38 27.866 -1.542 6.599 1.00 0.00 N ATOM 573 CA LYS A 38 27.466 -2.888 6.201 1.00 0.00 C ATOM 574 C LYS A 38 27.236 -2.982 4.695 1.00 0.00 C ATOM 575 O LYS A 38 27.874 -3.782 4.011 1.00 0.00 O ATOM 576 CB LYS A 38 26.201 -3.306 6.951 1.00 0.00 C ATOM 577 CG LYS A 38 26.479 -4.087 8.225 1.00 0.00 C ATOM 578 CD LYS A 38 25.451 -3.783 9.303 1.00 0.00 C ATOM 579 CE LYS A 38 26.023 -4.000 10.694 1.00 0.00 C ATOM 580 NZ LYS A 38 26.646 -5.346 10.838 1.00 0.00 N ATOM 0 H LYS A 38 27.487 -0.796 6.016 1.00 0.00 H new ATOM 0 HA LYS A 38 28.279 -3.566 6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 38 25.625 -2.415 7.200 1.00 0.00 H new ATOM 0 HB3 LYS A 38 25.581 -3.913 6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.473 -5.155 8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.476 -3.842 8.592 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.113 -2.752 9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 38 24.577 -4.420 9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.767 -3.232 10.904 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.230 -3.886 11.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.808 -5.547 11.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.011 -6.067 10.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.554 -5.365 10.330 1.00 0.00 H new ATOM 594 N HIS A 39 26.319 -2.167 4.185 1.00 0.00 N ATOM 595 CA HIS A 39 26.001 -2.165 2.761 1.00 0.00 C ATOM 596 C HIS A 39 26.062 -3.578 2.184 1.00 0.00 C ATOM 597 O HIS A 39 25.068 -4.304 2.195 1.00 0.00 O ATOM 598 CB HIS A 39 26.959 -1.247 2.002 1.00 0.00 C ATOM 599 CG HIS A 39 26.346 0.062 1.619 1.00 0.00 C ATOM 600 ND1 HIS A 39 25.420 0.712 2.403 1.00 0.00 N ATOM 601 CD2 HIS A 39 26.529 0.843 0.529 1.00 0.00 C ATOM 602 CE1 HIS A 39 25.056 1.833 1.813 1.00 0.00 C ATOM 603 NE2 HIS A 39 25.714 1.939 0.674 1.00 0.00 N ATOM 0 H HIS A 39 25.782 -1.498 4.737 1.00 0.00 H new ATOM 0 HA HIS A 39 24.984 -1.790 2.644 1.00 0.00 H new ATOM 0 HB2 HIS A 39 27.838 -1.062 2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 39 27.303 -1.757 1.102 1.00 0.00 H new ATOM 0 HD2 HIS A 39 27.192 0.642 -0.300 1.00 0.00 H new ATOM 0 HE1 HIS A 39 24.340 2.545 2.197 1.00 0.00 H new ATOM 0 HE2 HIS A 39 25.631 2.709 0.010 1.00 0.00 H new