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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0883) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= -0.17 (180deg=-0.589) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.153) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 93:sc= 1.2 USER MOD Single : A 27 THR OG1 : rot 49:sc= -3.76! USER MOD Single : A 29 HIS : no HD1:sc= -5.97! C(o=-6!,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+ -156:sc= -0.0119 (180deg=-0.288) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -2.45! C(o=-2.5!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.232 0.509 8.637 1.00 0.00 N ATOM 82 CA LYS A 6 -17.486 0.247 7.419 1.00 0.00 C ATOM 83 C LYS A 6 -16.697 1.494 7.041 1.00 0.00 C ATOM 84 O LYS A 6 -15.729 1.433 6.279 1.00 0.00 O ATOM 85 CB LYS A 6 -18.429 -0.156 6.280 1.00 0.00 C ATOM 86 CG LYS A 6 -19.209 -1.431 6.560 1.00 0.00 C ATOM 87 CD LYS A 6 -19.546 -2.171 5.275 1.00 0.00 C ATOM 88 CE LYS A 6 -21.021 -2.040 4.926 1.00 0.00 C ATOM 89 NZ LYS A 6 -21.273 -2.277 3.477 1.00 0.00 N ATOM 0 HA LYS A 6 -16.798 -0.581 7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.131 0.657 6.096 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -17.848 -0.288 5.367 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -18.625 -2.080 7.213 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.128 -1.187 7.093 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -18.941 -1.777 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.289 -3.225 5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -21.598 -2.752 5.516 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.371 -1.044 5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -22.290 -2.178 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -20.743 -1.582 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.963 -3.237 3.223 1.00 0.00 H new ATOM 103 N ALA A 7 -17.112 2.626 7.608 1.00 0.00 N ATOM 104 CA ALA A 7 -16.448 3.895 7.360 1.00 0.00 C ATOM 105 C ALA A 7 -15.269 4.058 8.304 1.00 0.00 C ATOM 106 O ALA A 7 -14.190 4.491 7.901 1.00 0.00 O ATOM 107 CB ALA A 7 -17.428 5.048 7.522 1.00 0.00 C ATOM 0 H ALA A 7 -17.908 2.685 8.243 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.078 3.904 6.335 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.915 5.991 7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.247 4.932 6.812 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.825 5.048 8.537 1.00 0.00 H new ATOM 113 N ILE A 8 -15.479 3.688 9.562 1.00 0.00 N ATOM 114 CA ILE A 8 -14.425 3.775 10.560 1.00 0.00 C ATOM 115 C ILE A 8 -13.295 2.816 10.212 1.00 0.00 C ATOM 116 O ILE A 8 -12.127 3.086 10.494 1.00 0.00 O ATOM 117 CB ILE A 8 -14.950 3.471 11.981 1.00 0.00 C ATOM 118 CG1 ILE A 8 -14.001 4.046 13.032 1.00 0.00 C ATOM 119 CG2 ILE A 8 -15.135 1.974 12.191 1.00 0.00 C ATOM 120 CD1 ILE A 8 -14.443 3.775 14.453 1.00 0.00 C ATOM 0 H ILE A 8 -16.366 3.327 9.912 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.053 4.799 10.554 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.924 3.947 12.090 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.007 3.625 12.882 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.917 5.123 12.885 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.505 1.791 13.200 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -15.853 1.591 11.466 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.179 1.467 12.058 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.724 4.211 15.147 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.424 4.220 14.620 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.500 2.699 14.617 1.00 0.00 H new ATOM 132 N LYS A 9 -13.650 1.699 9.578 1.00 0.00 N ATOM 133 CA LYS A 9 -12.663 0.709 9.171 1.00 0.00 C ATOM 134 C LYS A 9 -11.786 1.278 8.065 1.00 0.00 C ATOM 135 O LYS A 9 -10.557 1.253 8.151 1.00 0.00 O ATOM 136 CB LYS A 9 -13.350 -0.572 8.693 1.00 0.00 C ATOM 137 CG LYS A 9 -12.697 -1.843 9.214 1.00 0.00 C ATOM 138 CD LYS A 9 -11.701 -2.409 8.215 1.00 0.00 C ATOM 139 CE LYS A 9 -12.327 -3.504 7.366 1.00 0.00 C ATOM 140 NZ LYS A 9 -12.535 -4.759 8.140 1.00 0.00 N ATOM 0 H LYS A 9 -14.612 1.461 9.337 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.040 0.464 10.031 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.393 -0.554 9.008 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.346 -0.592 7.603 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.190 -1.633 10.155 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.465 -2.587 9.425 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.337 -1.610 7.570 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.837 -2.808 8.747 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.283 -3.157 6.974 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.686 -3.709 6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.686 -5.551 7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.696 -4.949 8.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.368 -4.655 8.753 1.00 0.00 H new ATOM 154 N LYS A 10 -12.428 1.809 7.029 1.00 0.00 N ATOM 155 CA LYS A 10 -11.702 2.402 5.915 1.00 0.00 C ATOM 156 C LYS A 10 -10.664 3.386 6.437 1.00 0.00 C ATOM 157 O LYS A 10 -9.554 3.474 5.910 1.00 0.00 O ATOM 158 CB LYS A 10 -12.663 3.113 4.959 1.00 0.00 C ATOM 159 CG LYS A 10 -13.558 2.168 4.175 1.00 0.00 C ATOM 160 CD LYS A 10 -13.045 1.960 2.759 1.00 0.00 C ATOM 161 CE LYS A 10 -14.087 1.286 1.884 1.00 0.00 C ATOM 162 NZ LYS A 10 -15.078 0.519 2.688 1.00 0.00 N ATOM 0 H LYS A 10 -13.444 1.840 6.939 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.198 1.605 5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.287 3.800 5.530 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.085 3.716 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.613 1.208 4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.571 2.569 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.771 2.922 2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.141 1.352 2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.606 2.040 1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.592 0.615 1.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.643 -0.085 2.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.578 -0.075 3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.706 1.180 3.188 1.00 0.00 H new ATOM 176 N ALA A 11 -11.028 4.116 7.487 1.00 0.00 N ATOM 177 CA ALA A 11 -10.121 5.079 8.089 1.00 0.00 C ATOM 178 C ALA A 11 -8.922 4.365 8.685 1.00 0.00 C ATOM 179 O ALA A 11 -7.778 4.751 8.451 1.00 0.00 O ATOM 180 CB ALA A 11 -10.835 5.906 9.148 1.00 0.00 C ATOM 0 H ALA A 11 -11.942 4.057 7.935 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.772 5.758 7.312 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.136 6.620 9.585 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.665 6.444 8.691 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.216 5.247 9.929 1.00 0.00 H new ATOM 186 N GLY A 12 -9.187 3.303 9.435 1.00 0.00 N ATOM 187 CA GLY A 12 -8.107 2.541 10.021 1.00 0.00 C ATOM 188 C GLY A 12 -7.107 2.127 8.965 1.00 0.00 C ATOM 189 O GLY A 12 -5.950 1.829 9.269 1.00 0.00 O ATOM 0 H GLY A 12 -10.124 2.959 9.646 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.609 3.137 10.786 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.507 1.656 10.516 1.00 0.00 H new ATOM 193 N ALA A 13 -7.558 2.126 7.712 1.00 0.00 N ATOM 194 CA ALA A 13 -6.701 1.763 6.591 1.00 0.00 C ATOM 195 C ALA A 13 -5.895 2.970 6.129 1.00 0.00 C ATOM 196 O ALA A 13 -4.666 2.925 6.074 1.00 0.00 O ATOM 197 CB ALA A 13 -7.531 1.208 5.443 1.00 0.00 C ATOM 0 H ALA A 13 -8.512 2.373 7.450 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.009 0.988 6.921 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.874 0.942 4.615 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.069 0.321 5.778 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.245 1.962 5.112 1.00 0.00 H new ATOM 203 N ALA A 14 -6.596 4.054 5.812 1.00 0.00 N ATOM 204 CA ALA A 14 -5.944 5.278 5.373 1.00 0.00 C ATOM 205 C ALA A 14 -4.968 5.761 6.435 1.00 0.00 C ATOM 206 O ALA A 14 -3.825 6.107 6.137 1.00 0.00 O ATOM 207 CB ALA A 14 -6.976 6.353 5.066 1.00 0.00 C ATOM 0 H ALA A 14 -7.614 4.108 5.852 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.389 5.069 4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.469 7.261 4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.641 6.004 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.558 6.565 5.963 1.00 0.00 H new ATOM 213 N ILE A 15 -5.428 5.760 7.681 1.00 0.00 N ATOM 214 CA ILE A 15 -4.597 6.176 8.801 1.00 0.00 C ATOM 215 C ILE A 15 -3.352 5.309 8.869 1.00 0.00 C ATOM 216 O ILE A 15 -2.231 5.809 8.966 1.00 0.00 O ATOM 217 CB ILE A 15 -5.364 6.081 10.137 1.00 0.00 C ATOM 218 CG1 ILE A 15 -4.724 6.990 11.186 1.00 0.00 C ATOM 219 CG2 ILE A 15 -5.410 4.642 10.631 1.00 0.00 C ATOM 220 CD1 ILE A 15 -5.664 7.372 12.309 1.00 0.00 C ATOM 0 H ILE A 15 -6.373 5.475 7.940 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.316 7.217 8.641 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.388 6.415 9.969 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.853 6.488 11.607 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.365 7.897 10.699 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.955 4.598 11.574 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.913 4.019 9.891 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.394 4.276 10.782 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.143 8.017 13.016 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.524 7.902 11.899 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.003 6.472 12.821 1.00 0.00 H new ATOM 232 N GLY A 16 -3.563 4.001 8.797 1.00 0.00 N ATOM 233 CA GLY A 16 -2.456 3.069 8.831 1.00 0.00 C ATOM 234 C GLY A 16 -1.412 3.405 7.787 1.00 0.00 C ATOM 235 O GLY A 16 -0.216 3.218 8.009 1.00 0.00 O ATOM 0 H GLY A 16 -4.484 3.570 8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.999 3.082 9.821 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.826 2.057 8.664 1.00 0.00 H new ATOM 239 N LYS A 17 -1.871 3.914 6.645 1.00 0.00 N ATOM 240 CA LYS A 17 -0.971 4.291 5.562 1.00 0.00 C ATOM 241 C LYS A 17 -0.220 5.568 5.924 1.00 0.00 C ATOM 242 O LYS A 17 0.967 5.709 5.631 1.00 0.00 O ATOM 243 CB LYS A 17 -1.757 4.462 4.249 1.00 0.00 C ATOM 244 CG LYS A 17 -1.908 5.905 3.781 1.00 0.00 C ATOM 245 CD LYS A 17 -3.169 6.094 2.953 1.00 0.00 C ATOM 246 CE LYS A 17 -2.868 6.062 1.464 1.00 0.00 C ATOM 247 NZ LYS A 17 -2.364 4.730 1.026 1.00 0.00 N ATOM 0 H LYS A 17 -2.859 4.074 6.448 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.239 3.497 5.415 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.259 3.891 3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.750 4.030 4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.937 6.568 4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.038 6.190 3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.886 5.311 3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.635 7.045 3.211 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.771 6.310 0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.127 6.826 1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.332 4.696 -0.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.408 4.578 1.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.000 3.986 1.377 1.00 0.00 H new ATOM 261 N GLY A 18 -0.921 6.492 6.575 1.00 0.00 N ATOM 262 CA GLY A 18 -0.305 7.738 6.981 1.00 0.00 C ATOM 263 C GLY A 18 0.889 7.503 7.880 1.00 0.00 C ATOM 264 O GLY A 18 1.957 8.081 7.676 1.00 0.00 O ATOM 0 H GLY A 18 -1.905 6.398 6.828 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.008 8.294 6.098 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.038 8.354 7.502 1.00 0.00 H new ATOM 268 N LEU A 19 0.710 6.637 8.871 1.00 0.00 N ATOM 269 CA LEU A 19 1.782 6.307 9.797 1.00 0.00 C ATOM 270 C LEU A 19 2.887 5.561 9.062 1.00 0.00 C ATOM 271 O LEU A 19 4.070 5.719 9.366 1.00 0.00 O ATOM 272 CB LEU A 19 1.247 5.458 10.953 1.00 0.00 C ATOM 273 CG LEU A 19 -0.246 5.620 11.238 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.606 4.994 12.575 1.00 0.00 C ATOM 275 CD2 LEU A 19 -0.636 7.091 11.214 1.00 0.00 C ATOM 0 H LEU A 19 -0.169 6.152 9.052 1.00 0.00 H new ATOM 0 HA LEU A 19 2.189 7.231 10.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.448 4.409 10.737 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.803 5.710 11.856 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.803 5.103 10.457 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.673 5.120 12.760 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.364 3.931 12.556 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.040 5.481 13.369 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.702 7.188 11.419 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.070 7.630 11.974 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.416 7.510 10.232 1.00 0.00 H new ATOM 287 N ARG A 20 2.489 4.758 8.079 1.00 0.00 N ATOM 288 CA ARG A 20 3.442 3.998 7.282 1.00 0.00 C ATOM 289 C ARG A 20 4.247 4.940 6.396 1.00 0.00 C ATOM 290 O ARG A 20 5.359 4.620 5.980 1.00 0.00 O ATOM 291 CB ARG A 20 2.713 2.962 6.422 1.00 0.00 C ATOM 292 CG ARG A 20 3.470 1.649 6.279 1.00 0.00 C ATOM 293 CD ARG A 20 2.531 0.452 6.291 1.00 0.00 C ATOM 294 NE ARG A 20 1.436 0.620 7.243 1.00 0.00 N ATOM 295 CZ ARG A 20 1.561 0.430 8.552 1.00 0.00 C ATOM 296 NH1 ARG A 20 2.732 0.077 9.063 1.00 0.00 N ATOM 297 NH2 ARG A 20 0.516 0.593 9.351 1.00 0.00 N ATOM 0 H ARG A 20 1.513 4.618 7.817 1.00 0.00 H new ATOM 0 HA ARG A 20 4.121 3.475 7.955 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.735 2.762 6.859 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.539 3.382 5.431 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.038 1.656 5.349 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.190 1.554 7.092 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.122 0.303 5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.094 -0.447 6.542 1.00 0.00 H new ATOM 0 HE ARG A 20 0.524 0.899 6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.538 -0.049 8.451 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.827 -0.069 10.068 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.387 0.865 8.961 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.614 0.447 10.356 1.00 0.00 H new ATOM 311 N ALA A 21 3.675 6.110 6.123 1.00 0.00 N ATOM 312 CA ALA A 21 4.335 7.111 5.297 1.00 0.00 C ATOM 313 C ALA A 21 5.508 7.733 6.044 1.00 0.00 C ATOM 314 O ALA A 21 6.611 7.841 5.510 1.00 0.00 O ATOM 315 CB ALA A 21 3.343 8.185 4.878 1.00 0.00 C ATOM 0 H ALA A 21 2.754 6.386 6.464 1.00 0.00 H new ATOM 0 HA ALA A 21 4.719 6.622 4.402 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.849 8.927 4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.533 7.730 4.307 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.934 8.669 5.765 1.00 0.00 H new ATOM 321 N ILE A 22 5.263 8.131 7.289 1.00 0.00 N ATOM 322 CA ILE A 22 6.301 8.731 8.115 1.00 0.00 C ATOM 323 C ILE A 22 7.326 7.683 8.531 1.00 0.00 C ATOM 324 O ILE A 22 8.474 8.006 8.835 1.00 0.00 O ATOM 325 CB ILE A 22 5.713 9.387 9.379 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.327 9.967 9.087 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.647 10.468 9.898 1.00 0.00 C ATOM 328 CD1 ILE A 22 4.277 10.830 7.846 1.00 0.00 C ATOM 0 H ILE A 22 4.355 8.048 7.746 1.00 0.00 H new ATOM 0 HA ILE A 22 6.783 9.502 7.514 1.00 0.00 H new ATOM 0 HB ILE A 22 5.609 8.623 10.149 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.616 9.148 8.978 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.003 10.559 9.943 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.218 10.922 10.791 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.613 10.027 10.144 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.781 11.232 9.132 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.263 11.205 7.704 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.962 11.670 7.959 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.569 10.238 6.979 1.00 0.00 H new ATOM 340 N ASN A 23 6.898 6.424 8.537 1.00 0.00 N ATOM 341 CA ASN A 23 7.776 5.321 8.909 1.00 0.00 C ATOM 342 C ASN A 23 8.746 5.002 7.779 1.00 0.00 C ATOM 343 O ASN A 23 9.932 4.770 8.013 1.00 0.00 O ATOM 344 CB ASN A 23 6.951 4.081 9.260 1.00 0.00 C ATOM 345 CG ASN A 23 7.059 3.712 10.727 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.505 2.618 11.073 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.649 4.626 11.598 1.00 0.00 N ATOM 0 H ASN A 23 5.949 6.143 8.289 1.00 0.00 H new ATOM 0 HA ASN A 23 8.351 5.621 9.785 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.906 4.260 9.009 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.285 3.241 8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.697 4.434 12.599 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.286 5.520 11.267 1.00 0.00 H new ATOM 354 N ILE A 24 8.236 4.996 6.551 1.00 0.00 N ATOM 355 CA ILE A 24 9.058 4.712 5.389 1.00 0.00 C ATOM 356 C ILE A 24 10.117 5.789 5.201 1.00 0.00 C ATOM 357 O ILE A 24 11.229 5.509 4.754 1.00 0.00 O ATOM 358 CB ILE A 24 8.205 4.608 4.112 1.00 0.00 C ATOM 359 CG1 ILE A 24 7.284 5.825 3.982 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.397 3.318 4.119 1.00 0.00 C ATOM 361 CD1 ILE A 24 6.463 5.830 2.710 1.00 0.00 C ATOM 0 H ILE A 24 7.256 5.185 6.339 1.00 0.00 H new ATOM 0 HA ILE A 24 9.545 3.753 5.564 1.00 0.00 H new ATOM 0 HB ILE A 24 8.871 4.591 3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.611 5.854 4.839 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.887 6.732 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.799 3.258 3.210 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.074 2.465 4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.739 3.306 4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.835 6.720 2.686 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.129 5.832 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.833 4.941 2.680 1.00 0.00 H new ATOM 373 N ALA A 25 9.769 7.019 5.557 1.00 0.00 N ATOM 374 CA ALA A 25 10.698 8.133 5.439 1.00 0.00 C ATOM 375 C ALA A 25 11.662 8.137 6.610 1.00 0.00 C ATOM 376 O ALA A 25 12.853 8.402 6.450 1.00 0.00 O ATOM 377 CB ALA A 25 9.945 9.452 5.352 1.00 0.00 C ATOM 0 H ALA A 25 8.853 7.269 5.929 1.00 0.00 H new ATOM 0 HA ALA A 25 11.272 8.013 4.520 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.657 10.272 5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.293 9.442 4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.344 9.588 6.251 1.00 0.00 H new ATOM 383 N SER A 26 11.144 7.816 7.787 1.00 0.00 N ATOM 384 CA SER A 26 11.966 7.755 8.982 1.00 0.00 C ATOM 385 C SER A 26 12.830 6.500 8.949 1.00 0.00 C ATOM 386 O SER A 26 13.727 6.329 9.775 1.00 0.00 O ATOM 387 CB SER A 26 11.090 7.759 10.236 1.00 0.00 C ATOM 388 OG SER A 26 10.404 8.990 10.376 1.00 0.00 O ATOM 0 H SER A 26 10.160 7.595 7.938 1.00 0.00 H new ATOM 0 HA SER A 26 12.611 8.633 9.010 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.370 6.942 10.183 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.709 7.582 11.116 1.00 0.00 H new ATOM 0 HG SER A 26 9.522 8.923 9.955 1.00 0.00 H new ATOM 394 N THR A 27 12.555 5.623 7.982 1.00 0.00 N ATOM 395 CA THR A 27 13.309 4.386 7.838 1.00 0.00 C ATOM 396 C THR A 27 14.499 4.587 6.909 1.00 0.00 C ATOM 397 O THR A 27 15.605 4.126 7.192 1.00 0.00 O ATOM 398 CB THR A 27 12.407 3.276 7.302 1.00 0.00 C ATOM 399 OG1 THR A 27 11.485 3.789 6.358 1.00 0.00 O ATOM 400 CG2 THR A 27 11.616 2.572 8.384 1.00 0.00 C ATOM 0 H THR A 27 11.816 5.750 7.290 1.00 0.00 H new ATOM 0 HA THR A 27 13.682 4.095 8.820 1.00 0.00 H new ATOM 0 HB THR A 27 13.081 2.554 6.841 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.961 4.340 5.702 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.996 1.796 7.935 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.302 2.120 9.100 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.979 3.293 8.897 1.00 0.00 H new ATOM 408 N ALA A 28 14.267 5.283 5.799 1.00 0.00 N ATOM 409 CA ALA A 28 15.323 5.546 4.832 1.00 0.00 C ATOM 410 C ALA A 28 16.650 5.793 5.535 1.00 0.00 C ATOM 411 O ALA A 28 17.593 5.014 5.398 1.00 0.00 O ATOM 412 CB ALA A 28 14.954 6.735 3.956 1.00 0.00 C ATOM 0 H ALA A 28 13.358 5.673 5.549 1.00 0.00 H new ATOM 0 HA ALA A 28 15.433 4.667 4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.753 6.920 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.029 6.520 3.422 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.816 7.618 4.580 1.00 0.00 H new ATOM 418 N HIS A 29 16.711 6.878 6.294 1.00 0.00 N ATOM 419 CA HIS A 29 17.922 7.226 7.029 1.00 0.00 C ATOM 420 C HIS A 29 18.388 6.049 7.878 1.00 0.00 C ATOM 421 O HIS A 29 19.586 5.810 8.023 1.00 0.00 O ATOM 422 CB HIS A 29 17.677 8.448 7.916 1.00 0.00 C ATOM 423 CG HIS A 29 16.792 8.171 9.091 1.00 0.00 C ATOM 424 ND1 HIS A 29 17.133 7.294 10.099 1.00 0.00 N ATOM 425 CD2 HIS A 29 15.573 8.662 9.419 1.00 0.00 C ATOM 426 CE1 HIS A 29 16.162 7.257 10.995 1.00 0.00 C ATOM 427 NE2 HIS A 29 15.205 8.079 10.605 1.00 0.00 N ATOM 0 H HIS A 29 15.938 7.532 6.418 1.00 0.00 H new ATOM 0 HA HIS A 29 18.702 7.468 6.307 1.00 0.00 H new ATOM 0 HB2 HIS A 29 18.635 8.824 8.275 1.00 0.00 H new ATOM 0 HB3 HIS A 29 17.230 9.239 7.314 1.00 0.00 H new ATOM 0 HD2 HIS A 29 14.998 9.379 8.852 1.00 0.00 H new ATOM 0 HE1 HIS A 29 16.153 6.657 11.893 1.00 0.00 H new ATOM 0 HE2 HIS A 29 14.333 8.252 11.105 1.00 0.00 H new ATOM 436 N ASP A 30 17.430 5.313 8.435 1.00 0.00 N ATOM 437 CA ASP A 30 17.738 4.156 9.266 1.00 0.00 C ATOM 438 C ASP A 30 18.456 3.084 8.454 1.00 0.00 C ATOM 439 O ASP A 30 19.412 2.467 8.925 1.00 0.00 O ATOM 440 CB ASP A 30 16.454 3.580 9.870 1.00 0.00 C ATOM 441 CG ASP A 30 16.659 3.059 11.279 1.00 0.00 C ATOM 442 OD1 ASP A 30 17.481 3.643 12.015 1.00 0.00 O ATOM 443 OD2 ASP A 30 15.996 2.066 11.647 1.00 0.00 O ATOM 0 H ASP A 30 16.433 5.499 8.325 1.00 0.00 H new ATOM 0 HA ASP A 30 18.396 4.481 10.072 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.683 4.351 9.879 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.089 2.772 9.237 1.00 0.00 H new ATOM 448 N VAL A 31 17.987 2.870 7.230 1.00 0.00 N ATOM 449 CA VAL A 31 18.580 1.875 6.345 1.00 0.00 C ATOM 450 C VAL A 31 19.959 2.314 5.874 1.00 0.00 C ATOM 451 O VAL A 31 20.955 1.634 6.121 1.00 0.00 O ATOM 452 CB VAL A 31 17.689 1.613 5.116 1.00 0.00 C ATOM 453 CG1 VAL A 31 18.223 0.440 4.311 1.00 0.00 C ATOM 454 CG2 VAL A 31 16.250 1.367 5.541 1.00 0.00 C ATOM 0 H VAL A 31 17.196 3.373 6.828 1.00 0.00 H new ATOM 0 HA VAL A 31 18.671 0.954 6.920 1.00 0.00 H new ATOM 0 HB VAL A 31 17.708 2.499 4.481 1.00 0.00 H new ATOM 0 HG11 VAL A 31 17.581 0.270 3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 31 19.235 0.661 3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 31 18.236 -0.454 4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.636 1.184 4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.208 0.499 6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.872 2.242 6.071 1.00 0.00 H new ATOM 464 N TYR A 32 20.011 3.457 5.203 1.00 0.00 N ATOM 465 CA TYR A 32 21.272 3.991 4.707 1.00 0.00 C ATOM 466 C TYR A 32 22.294 4.071 5.840 1.00 0.00 C ATOM 467 O TYR A 32 23.500 4.135 5.603 1.00 0.00 O ATOM 468 CB TYR A 32 21.046 5.368 4.057 1.00 0.00 C ATOM 469 CG TYR A 32 21.908 6.485 4.613 1.00 0.00 C ATOM 470 CD1 TYR A 32 21.746 6.928 5.920 1.00 0.00 C ATOM 471 CD2 TYR A 32 22.878 7.095 3.828 1.00 0.00 C ATOM 472 CE1 TYR A 32 22.529 7.948 6.429 1.00 0.00 C ATOM 473 CE2 TYR A 32 23.664 8.115 4.330 1.00 0.00 C ATOM 474 CZ TYR A 32 23.485 8.538 5.630 1.00 0.00 C ATOM 475 OH TYR A 32 24.264 9.553 6.132 1.00 0.00 O ATOM 0 H TYR A 32 19.196 4.032 4.990 1.00 0.00 H new ATOM 0 HA TYR A 32 21.669 3.321 3.945 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.232 5.283 2.986 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.998 5.643 4.177 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.997 6.469 6.548 1.00 0.00 H new ATOM 0 HD2 TYR A 32 23.020 6.767 2.809 1.00 0.00 H new ATOM 0 HE1 TYR A 32 22.392 8.281 7.447 1.00 0.00 H new ATOM 0 HE2 TYR A 32 24.415 8.578 3.707 1.00 0.00 H new ATOM 0 HH TYR A 32 24.888 9.858 5.441 1.00 0.00 H new ATOM 485 N SER A 33 21.795 4.057 7.070 1.00 0.00 N ATOM 486 CA SER A 33 22.648 4.117 8.248 1.00 0.00 C ATOM 487 C SER A 33 23.304 2.767 8.504 1.00 0.00 C ATOM 488 O SER A 33 24.527 2.638 8.455 1.00 0.00 O ATOM 489 CB SER A 33 21.825 4.530 9.462 1.00 0.00 C ATOM 490 OG SER A 33 22.653 4.769 10.587 1.00 0.00 O ATOM 0 H SER A 33 20.798 4.004 7.277 1.00 0.00 H new ATOM 0 HA SER A 33 23.430 4.856 8.073 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.255 5.430 9.229 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.103 3.748 9.698 1.00 0.00 H new ATOM 0 HG SER A 33 22.099 5.034 11.351 1.00 0.00 H new ATOM 496 N PHE A 34 22.479 1.762 8.766 1.00 0.00 N ATOM 497 CA PHE A 34 22.976 0.415 9.017 1.00 0.00 C ATOM 498 C PHE A 34 23.604 -0.156 7.750 1.00 0.00 C ATOM 499 O PHE A 34 24.304 -1.167 7.786 1.00 0.00 O ATOM 500 CB PHE A 34 21.843 -0.492 9.500 1.00 0.00 C ATOM 501 CG PHE A 34 21.767 -0.608 10.996 1.00 0.00 C ATOM 502 CD1 PHE A 34 21.172 0.389 11.753 1.00 0.00 C ATOM 503 CD2 PHE A 34 22.293 -1.714 11.644 1.00 0.00 C ATOM 504 CE1 PHE A 34 21.104 0.285 13.129 1.00 0.00 C ATOM 505 CE2 PHE A 34 22.227 -1.824 13.020 1.00 0.00 C ATOM 506 CZ PHE A 34 21.632 -0.823 13.763 1.00 0.00 C ATOM 0 H PHE A 34 21.464 1.853 8.810 1.00 0.00 H new ATOM 0 HA PHE A 34 23.736 0.464 9.797 1.00 0.00 H new ATOM 0 HB2 PHE A 34 20.895 -0.108 9.124 1.00 0.00 H new ATOM 0 HB3 PHE A 34 21.976 -1.486 9.072 1.00 0.00 H new ATOM 0 HD1 PHE A 34 20.757 1.257 11.262 1.00 0.00 H new ATOM 0 HD2 PHE A 34 22.760 -2.499 11.067 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.639 1.069 13.708 1.00 0.00 H new ATOM 0 HE2 PHE A 34 22.640 -2.691 13.514 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.580 -0.907 14.838 1.00 0.00 H new ATOM 516 N PHE A 35 23.344 0.513 6.632 1.00 0.00 N ATOM 517 CA PHE A 35 23.872 0.102 5.339 1.00 0.00 C ATOM 518 C PHE A 35 25.293 -0.437 5.464 1.00 0.00 C ATOM 519 O PHE A 35 25.502 -1.647 5.476 1.00 0.00 O ATOM 520 CB PHE A 35 23.849 1.287 4.374 1.00 0.00 C ATOM 521 CG PHE A 35 22.961 1.075 3.186 1.00 0.00 C ATOM 522 CD1 PHE A 35 21.640 0.692 3.348 1.00 0.00 C ATOM 523 CD2 PHE A 35 23.452 1.256 1.906 1.00 0.00 C ATOM 524 CE1 PHE A 35 20.824 0.492 2.251 1.00 0.00 C ATOM 525 CE2 PHE A 35 22.643 1.059 0.804 1.00 0.00 C ATOM 526 CZ PHE A 35 21.328 0.675 0.976 1.00 0.00 C ATOM 0 H PHE A 35 22.764 1.351 6.598 1.00 0.00 H new ATOM 0 HA PHE A 35 23.241 -0.699 4.954 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.518 2.176 4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.864 1.483 4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 35 21.243 0.548 4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 35 24.480 1.555 1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 35 19.795 0.194 2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 35 23.038 1.205 -0.190 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.694 0.518 0.116 1.00 0.00 H new ATOM 536 N LYS A 36 26.253 0.485 5.547 1.00 0.00 N ATOM 537 CA LYS A 36 27.679 0.154 5.665 1.00 0.00 C ATOM 538 C LYS A 36 27.995 -1.268 5.189 1.00 0.00 C ATOM 539 O LYS A 36 28.479 -1.454 4.073 1.00 0.00 O ATOM 540 CB LYS A 36 28.159 0.359 7.104 1.00 0.00 C ATOM 541 CG LYS A 36 28.889 1.674 7.320 1.00 0.00 C ATOM 542 CD LYS A 36 28.245 2.495 8.424 1.00 0.00 C ATOM 543 CE LYS A 36 29.137 2.578 9.651 1.00 0.00 C ATOM 544 NZ LYS A 36 29.526 1.230 10.151 1.00 0.00 N ATOM 0 H LYS A 36 26.065 1.488 5.534 1.00 0.00 H new ATOM 0 HA LYS A 36 28.219 0.835 5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 36 27.301 0.315 7.774 1.00 0.00 H new ATOM 0 HB3 LYS A 36 28.820 -0.463 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 36 29.930 1.476 7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 36 28.890 2.247 6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 36 28.036 3.500 8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.288 2.050 8.698 1.00 0.00 H new ATOM 0 HE2 LYS A 36 30.034 3.148 9.409 1.00 0.00 H new ATOM 0 HE3 LYS A 36 28.618 3.121 10.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 29.767 1.291 11.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.732 0.570 10.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 30.351 0.887 9.618 1.00 0.00 H new ATOM 558 N PRO A 37 27.729 -2.293 6.020 1.00 0.00 N ATOM 559 CA PRO A 37 27.994 -3.687 5.660 1.00 0.00 C ATOM 560 C PRO A 37 27.476 -4.038 4.269 1.00 0.00 C ATOM 561 O PRO A 37 27.929 -5.003 3.653 1.00 0.00 O ATOM 562 CB PRO A 37 27.249 -4.500 6.732 1.00 0.00 C ATOM 563 CG PRO A 37 26.452 -3.509 7.521 1.00 0.00 C ATOM 564 CD PRO A 37 27.150 -2.190 7.363 1.00 0.00 C ATOM 0 HA PRO A 37 29.064 -3.893 5.627 1.00 0.00 H new ATOM 0 HB2 PRO A 37 26.600 -5.247 6.274 1.00 0.00 H new ATOM 0 HB3 PRO A 37 27.950 -5.036 7.372 1.00 0.00 H new ATOM 0 HG2 PRO A 37 25.427 -3.453 7.154 1.00 0.00 H new ATOM 0 HG3 PRO A 37 26.400 -3.799 8.571 1.00 0.00 H new ATOM 0 HD2 PRO A 37 26.457 -1.353 7.442 1.00 0.00 H new ATOM 0 HD3 PRO A 37 27.916 -2.043 8.124 1.00 0.00 H new ATOM 572 N LYS A 38 26.527 -3.248 3.774 1.00 0.00 N ATOM 573 CA LYS A 38 25.955 -3.481 2.452 1.00 0.00 C ATOM 574 C LYS A 38 26.555 -2.529 1.422 1.00 0.00 C ATOM 575 O LYS A 38 27.486 -2.887 0.701 1.00 0.00 O ATOM 576 CB LYS A 38 24.434 -3.320 2.492 1.00 0.00 C ATOM 577 CG LYS A 38 23.678 -4.594 2.152 1.00 0.00 C ATOM 578 CD LYS A 38 23.958 -5.696 3.162 1.00 0.00 C ATOM 579 CE LYS A 38 23.475 -7.048 2.661 1.00 0.00 C ATOM 580 NZ LYS A 38 22.037 -7.277 2.971 1.00 0.00 N ATOM 0 H LYS A 38 26.139 -2.444 4.267 1.00 0.00 H new ATOM 0 HA LYS A 38 26.195 -4.502 2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 38 24.138 -2.987 3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.141 -2.536 1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 38 22.608 -4.387 2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 38 23.962 -4.932 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.028 -5.743 3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.466 -5.460 4.106 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.628 -7.111 1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.074 -7.838 3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.749 -8.210 2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 21.894 -7.243 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 21.462 -6.539 2.517 1.00 0.00 H new ATOM 594 N HIS A 39 26.017 -1.314 1.359 1.00 0.00 N ATOM 595 CA HIS A 39 26.497 -0.306 0.420 1.00 0.00 C ATOM 596 C HIS A 39 26.809 -0.920 -0.944 1.00 0.00 C ATOM 597 O HIS A 39 26.463 -2.070 -1.215 1.00 0.00 O ATOM 598 CB HIS A 39 27.742 0.388 0.976 1.00 0.00 C ATOM 599 CG HIS A 39 27.437 1.677 1.668 1.00 0.00 C ATOM 600 ND1 HIS A 39 26.823 1.738 2.899 1.00 0.00 N ATOM 601 CD2 HIS A 39 27.657 2.961 1.295 1.00 0.00 C ATOM 602 CE1 HIS A 39 26.674 2.999 3.254 1.00 0.00 C ATOM 603 NE2 HIS A 39 27.172 3.762 2.298 1.00 0.00 N ATOM 0 H HIS A 39 25.246 -1.003 1.950 1.00 0.00 H new ATOM 0 HA HIS A 39 25.704 0.430 0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 39 28.243 -0.283 1.675 1.00 0.00 H new ATOM 0 HB3 HIS A 39 28.440 0.577 0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 39 28.126 3.292 0.380 1.00 0.00 H new ATOM 0 HE1 HIS A 39 26.222 3.348 4.170 1.00 0.00 H new ATOM 0 HE2 HIS A 39 27.193 4.782 2.304 1.00 0.00 H new