USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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+ -168:sc=-0.00457 (180deg=-0.0515) 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= -0.195 K(o=-0.19,f=-1.2!) USER MOD Single : A 26 SER OG : rot 52:sc= 1.18 USER MOD Single : A 27 THR OG1 : rot 89:sc= -1.67! USER MOD Single : A 29 HIS : no HD1:sc= -8.77! C(o=-8.8!,f=-7.7!) 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= -4.93! C(o=-4.9!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.853 1.362 8.909 1.00 0.00 N ATOM 82 CA LYS A 6 -18.078 1.173 7.693 1.00 0.00 C ATOM 83 C LYS A 6 -17.320 2.454 7.375 1.00 0.00 C ATOM 84 O LYS A 6 -16.396 2.464 6.560 1.00 0.00 O ATOM 85 CB LYS A 6 -18.974 0.775 6.514 1.00 0.00 C ATOM 86 CG LYS A 6 -20.423 1.212 6.662 1.00 0.00 C ATOM 87 CD LYS A 6 -21.235 0.190 7.441 1.00 0.00 C ATOM 88 CE LYS A 6 -21.125 -1.197 6.825 1.00 0.00 C ATOM 89 NZ LYS A 6 -20.351 -2.129 7.690 1.00 0.00 N ATOM 0 HA LYS A 6 -17.371 0.360 7.855 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -18.567 1.207 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.942 -0.308 6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -20.464 2.175 7.171 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.864 1.354 5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.888 0.159 8.474 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.281 0.497 7.465 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.124 -1.601 6.659 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.645 -1.124 5.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.124 -2.992 7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.470 -1.669 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.918 -2.379 8.525 1.00 0.00 H new ATOM 103 N ALA A 7 -17.703 3.530 8.059 1.00 0.00 N ATOM 104 CA ALA A 7 -17.053 4.818 7.885 1.00 0.00 C ATOM 105 C ALA A 7 -15.896 4.924 8.857 1.00 0.00 C ATOM 106 O ALA A 7 -14.820 5.417 8.519 1.00 0.00 O ATOM 107 CB ALA A 7 -18.044 5.953 8.099 1.00 0.00 C ATOM 0 H ALA A 7 -18.463 3.531 8.740 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.675 4.898 6.866 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.537 6.909 7.964 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.856 5.868 7.377 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.449 5.897 9.109 1.00 0.00 H new ATOM 113 N ILE A 8 -16.125 4.426 10.066 1.00 0.00 N ATOM 114 CA ILE A 8 -15.101 4.429 11.094 1.00 0.00 C ATOM 115 C ILE A 8 -13.934 3.554 10.647 1.00 0.00 C ATOM 116 O ILE A 8 -12.770 3.892 10.858 1.00 0.00 O ATOM 117 CB ILE A 8 -15.677 3.940 12.452 1.00 0.00 C ATOM 118 CG1 ILE A 8 -15.958 5.137 13.361 1.00 0.00 C ATOM 119 CG2 ILE A 8 -14.745 2.951 13.145 1.00 0.00 C ATOM 120 CD1 ILE A 8 -16.499 4.752 14.720 1.00 0.00 C ATOM 0 H ILE A 8 -17.013 4.015 10.355 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.744 5.449 11.240 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.610 3.415 12.247 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -15.038 5.706 13.494 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -16.672 5.797 12.868 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.187 2.636 14.090 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -14.597 2.081 12.505 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.784 3.429 13.336 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.675 5.652 15.310 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -17.436 4.209 14.598 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.776 4.117 15.233 1.00 0.00 H new ATOM 132 N LYS A 9 -14.262 2.433 10.010 1.00 0.00 N ATOM 133 CA LYS A 9 -13.247 1.517 9.510 1.00 0.00 C ATOM 134 C LYS A 9 -12.435 2.193 8.417 1.00 0.00 C ATOM 135 O LYS A 9 -11.204 2.222 8.466 1.00 0.00 O ATOM 136 CB LYS A 9 -13.893 0.239 8.973 1.00 0.00 C ATOM 137 CG LYS A 9 -13.682 -0.972 9.867 1.00 0.00 C ATOM 138 CD LYS A 9 -12.298 -1.571 9.674 1.00 0.00 C ATOM 139 CE LYS A 9 -12.111 -2.096 8.261 1.00 0.00 C ATOM 140 NZ LYS A 9 -10.902 -2.958 8.142 1.00 0.00 N ATOM 0 H LYS A 9 -15.222 2.139 9.829 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.584 1.247 10.332 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.963 0.407 8.850 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.488 0.025 7.984 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.813 -0.683 10.910 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.439 -1.724 9.647 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.541 -0.816 9.886 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.148 -2.382 10.387 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.993 -2.665 7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.027 -1.257 7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.811 -3.295 7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.057 -2.408 8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.992 -3.773 8.782 1.00 0.00 H new ATOM 154 N LYS A 10 -13.134 2.751 7.436 1.00 0.00 N ATOM 155 CA LYS A 10 -12.476 3.446 6.340 1.00 0.00 C ATOM 156 C LYS A 10 -11.463 4.440 6.890 1.00 0.00 C ATOM 157 O LYS A 10 -10.371 4.603 6.342 1.00 0.00 O ATOM 158 CB LYS A 10 -13.504 4.169 5.468 1.00 0.00 C ATOM 159 CG LYS A 10 -12.881 5.116 4.455 1.00 0.00 C ATOM 160 CD LYS A 10 -13.692 5.166 3.170 1.00 0.00 C ATOM 161 CE LYS A 10 -14.266 6.552 2.929 1.00 0.00 C ATOM 162 NZ LYS A 10 -13.254 7.482 2.358 1.00 0.00 N ATOM 0 H LYS A 10 -14.152 2.735 7.378 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.957 2.712 5.724 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.105 3.429 4.940 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.182 4.731 6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.813 6.116 4.883 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.863 4.795 4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.061 4.881 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.502 4.439 3.221 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.116 6.480 2.250 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.642 6.957 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.686 8.416 2.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.454 7.572 3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.914 7.109 1.449 1.00 0.00 H new ATOM 176 N ALA A 11 -11.827 5.092 7.990 1.00 0.00 N ATOM 177 CA ALA A 11 -10.943 6.057 8.624 1.00 0.00 C ATOM 178 C ALA A 11 -9.690 5.364 9.130 1.00 0.00 C ATOM 179 O ALA A 11 -8.573 5.831 8.902 1.00 0.00 O ATOM 180 CB ALA A 11 -11.658 6.773 9.760 1.00 0.00 C ATOM 0 H ALA A 11 -12.725 4.969 8.457 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.653 6.803 7.884 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.980 7.491 10.222 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.530 7.297 9.368 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.978 6.045 10.505 1.00 0.00 H new ATOM 186 N GLY A 12 -9.879 4.230 9.797 1.00 0.00 N ATOM 187 CA GLY A 12 -8.746 3.481 10.292 1.00 0.00 C ATOM 188 C GLY A 12 -7.795 3.139 9.169 1.00 0.00 C ATOM 189 O GLY A 12 -6.628 2.821 9.400 1.00 0.00 O ATOM 0 H GLY A 12 -10.791 3.821 10.001 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.224 4.063 11.052 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.092 2.566 10.773 1.00 0.00 H new ATOM 193 N ALA A 13 -8.301 3.222 7.940 1.00 0.00 N ATOM 194 CA ALA A 13 -7.498 2.937 6.760 1.00 0.00 C ATOM 195 C ALA A 13 -6.578 4.110 6.451 1.00 0.00 C ATOM 196 O ALA A 13 -5.383 3.931 6.216 1.00 0.00 O ATOM 197 CB ALA A 13 -8.394 2.633 5.569 1.00 0.00 C ATOM 0 H ALA A 13 -9.266 3.485 7.739 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.884 2.059 6.961 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.778 2.422 4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.015 1.766 5.793 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.032 3.493 5.365 1.00 0.00 H new ATOM 203 N ALA A 14 -7.143 5.314 6.465 1.00 0.00 N ATOM 204 CA ALA A 14 -6.369 6.519 6.201 1.00 0.00 C ATOM 205 C ALA A 14 -5.113 6.539 7.059 1.00 0.00 C ATOM 206 O ALA A 14 -4.004 6.727 6.557 1.00 0.00 O ATOM 207 CB ALA A 14 -7.213 7.757 6.460 1.00 0.00 C ATOM 0 H ALA A 14 -8.131 5.479 6.656 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.070 6.519 5.153 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.621 8.650 6.258 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.086 7.745 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.538 7.765 7.500 1.00 0.00 H new ATOM 213 N ILE A 15 -5.297 6.328 8.357 1.00 0.00 N ATOM 214 CA ILE A 15 -4.180 6.304 9.289 1.00 0.00 C ATOM 215 C ILE A 15 -3.197 5.210 8.904 1.00 0.00 C ATOM 216 O ILE A 15 -1.983 5.403 8.949 1.00 0.00 O ATOM 217 CB ILE A 15 -4.652 6.070 10.735 1.00 0.00 C ATOM 218 CG1 ILE A 15 -5.559 7.215 11.191 1.00 0.00 C ATOM 219 CG2 ILE A 15 -3.457 5.929 11.667 1.00 0.00 C ATOM 220 CD1 ILE A 15 -6.872 6.748 11.780 1.00 0.00 C ATOM 0 H ILE A 15 -6.209 6.171 8.786 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.693 7.278 9.237 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.225 5.143 10.769 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.030 7.814 11.933 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.763 7.867 10.341 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.808 5.764 12.686 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.847 5.082 11.351 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.859 6.840 11.632 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.464 7.613 12.081 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.422 6.174 11.034 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.678 6.120 12.650 1.00 0.00 H new ATOM 232 N GLY A 16 -3.737 4.062 8.510 1.00 0.00 N ATOM 233 CA GLY A 16 -2.898 2.953 8.103 1.00 0.00 C ATOM 234 C GLY A 16 -1.985 3.333 6.959 1.00 0.00 C ATOM 235 O GLY A 16 -0.828 2.915 6.910 1.00 0.00 O ATOM 0 H GLY A 16 -4.740 3.881 8.466 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.300 2.619 8.951 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.525 2.113 7.805 1.00 0.00 H new ATOM 239 N LYS A 17 -2.505 4.140 6.038 1.00 0.00 N ATOM 240 CA LYS A 17 -1.726 4.590 4.893 1.00 0.00 C ATOM 241 C LYS A 17 -0.488 5.335 5.365 1.00 0.00 C ATOM 242 O LYS A 17 0.628 5.049 4.930 1.00 0.00 O ATOM 243 CB LYS A 17 -2.570 5.493 3.992 1.00 0.00 C ATOM 244 CG LYS A 17 -3.454 4.730 3.019 1.00 0.00 C ATOM 245 CD LYS A 17 -4.927 5.020 3.257 1.00 0.00 C ATOM 246 CE LYS A 17 -5.765 4.683 2.035 1.00 0.00 C ATOM 247 NZ LYS A 17 -6.350 5.900 1.409 1.00 0.00 N ATOM 0 H LYS A 17 -3.461 4.494 6.064 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.418 3.717 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.197 6.130 4.616 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.908 6.151 3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.190 5.001 1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.272 3.660 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.279 4.442 4.112 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.056 6.073 3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.147 4.160 1.304 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.566 4.001 2.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.914 5.627 0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.960 6.386 2.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.585 6.540 1.112 1.00 0.00 H new ATOM 261 N GLY A 18 -0.692 6.282 6.270 1.00 0.00 N ATOM 262 CA GLY A 18 0.417 7.045 6.804 1.00 0.00 C ATOM 263 C GLY A 18 1.468 6.143 7.415 1.00 0.00 C ATOM 264 O GLY A 18 2.653 6.253 7.100 1.00 0.00 O ATOM 0 H GLY A 18 -1.607 6.535 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.865 7.642 6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.051 7.742 7.558 1.00 0.00 H new ATOM 268 N LEU A 19 1.026 5.238 8.284 1.00 0.00 N ATOM 269 CA LEU A 19 1.930 4.299 8.934 1.00 0.00 C ATOM 270 C LEU A 19 2.793 3.593 7.895 1.00 0.00 C ATOM 271 O LEU A 19 3.938 3.230 8.164 1.00 0.00 O ATOM 272 CB LEU A 19 1.135 3.269 9.741 1.00 0.00 C ATOM 273 CG LEU A 19 0.628 3.757 11.100 1.00 0.00 C ATOM 274 CD1 LEU A 19 1.601 3.366 12.202 1.00 0.00 C ATOM 275 CD2 LEU A 19 0.414 5.264 11.084 1.00 0.00 C ATOM 0 H LEU A 19 0.047 5.137 8.553 1.00 0.00 H new ATOM 0 HA LEU A 19 2.578 4.854 9.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.280 2.947 9.147 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.762 2.392 9.899 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.331 3.279 11.301 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.225 3.721 13.162 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.702 2.281 12.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.574 3.816 12.005 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.054 5.591 12.059 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.357 5.763 10.860 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.322 5.519 10.321 1.00 0.00 H new ATOM 287 N ARG A 20 2.234 3.408 6.702 1.00 0.00 N ATOM 288 CA ARG A 20 2.949 2.754 5.615 1.00 0.00 C ATOM 289 C ARG A 20 4.062 3.653 5.091 1.00 0.00 C ATOM 290 O ARG A 20 5.169 3.191 4.812 1.00 0.00 O ATOM 291 CB ARG A 20 1.985 2.400 4.480 1.00 0.00 C ATOM 292 CG ARG A 20 2.425 1.196 3.664 1.00 0.00 C ATOM 293 CD ARG A 20 2.160 1.401 2.181 1.00 0.00 C ATOM 294 NE ARG A 20 0.736 1.550 1.895 1.00 0.00 N ATOM 295 CZ ARG A 20 -0.105 0.526 1.788 1.00 0.00 C ATOM 296 NH1 ARG A 20 0.336 -0.715 1.942 1.00 0.00 N ATOM 297 NH2 ARG A 20 -1.386 0.742 1.525 1.00 0.00 N ATOM 0 H ARG A 20 1.287 3.703 6.465 1.00 0.00 H new ATOM 0 HA ARG A 20 3.393 1.836 6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.999 2.203 4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.884 3.260 3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.488 1.016 3.823 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.896 0.308 4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.694 2.287 1.837 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.555 0.553 1.622 1.00 0.00 H new ATOM 0 HE ARG A 20 0.366 2.492 1.770 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.322 -0.885 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.310 -1.500 1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.728 1.695 1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.030 -0.045 1.443 1.00 0.00 H new ATOM 311 N ALA A 21 3.762 4.942 4.968 1.00 0.00 N ATOM 312 CA ALA A 21 4.740 5.909 4.486 1.00 0.00 C ATOM 313 C ALA A 21 5.835 6.130 5.521 1.00 0.00 C ATOM 314 O ALA A 21 7.009 6.277 5.177 1.00 0.00 O ATOM 315 CB ALA A 21 4.056 7.225 4.145 1.00 0.00 C ATOM 0 H ALA A 21 2.851 5.340 5.195 1.00 0.00 H new ATOM 0 HA ALA A 21 5.201 5.511 3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.798 7.938 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.309 7.057 3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.570 7.624 5.035 1.00 0.00 H new ATOM 321 N ILE A 22 5.446 6.145 6.792 1.00 0.00 N ATOM 322 CA ILE A 22 6.395 6.342 7.879 1.00 0.00 C ATOM 323 C ILE A 22 7.321 5.138 8.014 1.00 0.00 C ATOM 324 O ILE A 22 8.476 5.275 8.417 1.00 0.00 O ATOM 325 CB ILE A 22 5.672 6.592 9.221 1.00 0.00 C ATOM 326 CG1 ILE A 22 5.064 7.995 9.244 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.631 6.412 10.391 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.722 8.088 8.547 1.00 0.00 C ATOM 0 H ILE A 22 4.479 6.023 7.093 1.00 0.00 H new ATOM 0 HA ILE A 22 6.987 7.224 7.635 1.00 0.00 H new ATOM 0 HB ILE A 22 4.869 5.861 9.319 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.949 8.315 10.280 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.758 8.690 8.771 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.102 6.593 11.327 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.023 5.395 10.387 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.455 7.119 10.298 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.353 9.112 8.604 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.834 7.800 7.502 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.012 7.419 9.033 1.00 0.00 H new ATOM 340 N ASN A 23 6.815 3.960 7.664 1.00 0.00 N ATOM 341 CA ASN A 23 7.611 2.742 7.738 1.00 0.00 C ATOM 342 C ASN A 23 8.769 2.812 6.751 1.00 0.00 C ATOM 343 O ASN A 23 9.937 2.839 7.145 1.00 0.00 O ATOM 344 CB ASN A 23 6.745 1.516 7.444 1.00 0.00 C ATOM 345 CG ASN A 23 6.568 0.626 8.660 1.00 0.00 C ATOM 346 OD1 ASN A 23 6.673 1.083 9.798 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.299 -0.652 8.423 1.00 0.00 N ATOM 0 H ASN A 23 5.862 3.824 7.328 1.00 0.00 H new ATOM 0 HA ASN A 23 8.010 2.651 8.748 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.767 1.842 7.091 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.199 0.939 6.638 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.170 -1.299 9.201 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.221 -0.987 7.463 1.00 0.00 H new ATOM 354 N ILE A 24 8.439 2.856 5.464 1.00 0.00 N ATOM 355 CA ILE A 24 9.447 2.939 4.423 1.00 0.00 C ATOM 356 C ILE A 24 10.404 4.089 4.694 1.00 0.00 C ATOM 357 O ILE A 24 11.597 4.001 4.402 1.00 0.00 O ATOM 358 CB ILE A 24 8.803 3.128 3.038 1.00 0.00 C ATOM 359 CG1 ILE A 24 7.709 4.198 3.099 1.00 0.00 C ATOM 360 CG2 ILE A 24 8.235 1.811 2.533 1.00 0.00 C ATOM 361 CD1 ILE A 24 8.138 5.532 2.528 1.00 0.00 C ATOM 0 H ILE A 24 7.479 2.835 5.121 1.00 0.00 H new ATOM 0 HA ILE A 24 10.000 2.000 4.428 1.00 0.00 H new ATOM 0 HB ILE A 24 9.571 3.461 2.340 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.834 3.843 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.405 4.337 4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.783 1.962 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 24 9.036 1.076 2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.478 1.450 3.230 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.314 6.242 2.604 1.00 0.00 H new ATOM 0 HD12 ILE A 24 8.994 5.909 3.087 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.415 5.408 1.481 1.00 0.00 H new ATOM 373 N ALA A 25 9.877 5.166 5.268 1.00 0.00 N ATOM 374 CA ALA A 25 10.693 6.326 5.590 1.00 0.00 C ATOM 375 C ALA A 25 11.584 6.029 6.786 1.00 0.00 C ATOM 376 O ALA A 25 12.715 6.505 6.867 1.00 0.00 O ATOM 377 CB ALA A 25 9.814 7.538 5.862 1.00 0.00 C ATOM 0 H ALA A 25 8.892 5.257 5.518 1.00 0.00 H new ATOM 0 HA ALA A 25 11.329 6.552 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.442 8.396 6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.217 7.760 4.978 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.153 7.327 6.702 1.00 0.00 H new ATOM 383 N SER A 26 11.068 5.221 7.705 1.00 0.00 N ATOM 384 CA SER A 26 11.819 4.838 8.889 1.00 0.00 C ATOM 385 C SER A 26 12.922 3.853 8.519 1.00 0.00 C ATOM 386 O SER A 26 13.786 3.535 9.336 1.00 0.00 O ATOM 387 CB SER A 26 10.888 4.216 9.931 1.00 0.00 C ATOM 388 OG SER A 26 9.967 5.170 10.427 1.00 0.00 O ATOM 0 H SER A 26 10.132 4.820 7.651 1.00 0.00 H new ATOM 0 HA SER A 26 12.274 5.732 9.315 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.347 3.381 9.487 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.477 3.813 10.755 1.00 0.00 H new ATOM 0 HG SER A 26 9.510 5.605 9.677 1.00 0.00 H new ATOM 394 N THR A 27 12.886 3.371 7.276 1.00 0.00 N ATOM 395 CA THR A 27 13.885 2.423 6.798 1.00 0.00 C ATOM 396 C THR A 27 15.090 3.155 6.219 1.00 0.00 C ATOM 397 O THR A 27 16.222 2.947 6.656 1.00 0.00 O ATOM 398 CB THR A 27 13.280 1.500 5.741 1.00 0.00 C ATOM 399 OG1 THR A 27 11.951 1.887 5.437 1.00 0.00 O ATOM 400 CG2 THR A 27 13.250 0.047 6.164 1.00 0.00 C ATOM 0 H THR A 27 12.177 3.622 6.587 1.00 0.00 H new ATOM 0 HA THR A 27 14.216 1.823 7.646 1.00 0.00 H new ATOM 0 HB THR A 27 13.927 1.595 4.869 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.960 2.544 4.710 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.809 -0.554 5.369 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.266 -0.297 6.358 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.653 -0.056 7.070 1.00 0.00 H new ATOM 408 N ALA A 28 14.841 4.014 5.236 1.00 0.00 N ATOM 409 CA ALA A 28 15.908 4.776 4.602 1.00 0.00 C ATOM 410 C ALA A 28 16.927 5.238 5.633 1.00 0.00 C ATOM 411 O ALA A 28 18.073 4.791 5.633 1.00 0.00 O ATOM 412 CB ALA A 28 15.335 5.966 3.847 1.00 0.00 C ATOM 0 H ALA A 28 13.910 4.199 4.862 1.00 0.00 H new ATOM 0 HA ALA A 28 16.416 4.126 3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.146 6.525 3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.647 5.613 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.801 6.615 4.541 1.00 0.00 H new ATOM 418 N HIS A 29 16.499 6.132 6.516 1.00 0.00 N ATOM 419 CA HIS A 29 17.377 6.647 7.559 1.00 0.00 C ATOM 420 C HIS A 29 18.078 5.498 8.274 1.00 0.00 C ATOM 421 O HIS A 29 19.276 5.565 8.552 1.00 0.00 O ATOM 422 CB HIS A 29 16.584 7.487 8.561 1.00 0.00 C ATOM 423 CG HIS A 29 15.840 6.672 9.571 1.00 0.00 C ATOM 424 ND1 HIS A 29 16.322 6.422 10.838 1.00 0.00 N ATOM 425 CD2 HIS A 29 14.642 6.048 9.496 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.451 5.678 11.499 1.00 0.00 C ATOM 427 NE2 HIS A 29 14.424 5.438 10.706 1.00 0.00 N ATOM 0 H HIS A 29 15.553 6.514 6.531 1.00 0.00 H new ATOM 0 HA HIS A 29 18.130 7.283 7.093 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.268 8.158 9.081 1.00 0.00 H new ATOM 0 HB3 HIS A 29 15.875 8.112 8.018 1.00 0.00 H new ATOM 0 HD2 HIS A 29 13.980 6.033 8.643 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.561 5.327 12.514 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.601 4.888 10.952 1.00 0.00 H new ATOM 436 N ASP A 30 17.328 4.436 8.557 1.00 0.00 N ATOM 437 CA ASP A 30 17.887 3.267 9.224 1.00 0.00 C ATOM 438 C ASP A 30 19.070 2.730 8.431 1.00 0.00 C ATOM 439 O ASP A 30 20.130 2.443 8.988 1.00 0.00 O ATOM 440 CB ASP A 30 16.823 2.179 9.384 1.00 0.00 C ATOM 441 CG ASP A 30 16.760 1.635 10.798 1.00 0.00 C ATOM 442 OD1 ASP A 30 17.817 1.577 11.460 1.00 0.00 O ATOM 443 OD2 ASP A 30 15.652 1.266 11.243 1.00 0.00 O ATOM 0 H ASP A 30 16.335 4.362 8.335 1.00 0.00 H new ATOM 0 HA ASP A 30 18.229 3.564 10.215 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.849 2.584 9.110 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.035 1.363 8.693 1.00 0.00 H new ATOM 448 N VAL A 31 18.883 2.616 7.121 1.00 0.00 N ATOM 449 CA VAL A 31 19.936 2.133 6.241 1.00 0.00 C ATOM 450 C VAL A 31 21.090 3.121 6.218 1.00 0.00 C ATOM 451 O VAL A 31 22.209 2.796 6.613 1.00 0.00 O ATOM 452 CB VAL A 31 19.421 1.921 4.805 1.00 0.00 C ATOM 453 CG1 VAL A 31 20.489 1.263 3.945 1.00 0.00 C ATOM 454 CG2 VAL A 31 18.146 1.091 4.814 1.00 0.00 C ATOM 0 H VAL A 31 18.011 2.852 6.647 1.00 0.00 H new ATOM 0 HA VAL A 31 20.275 1.173 6.630 1.00 0.00 H new ATOM 0 HB VAL A 31 19.191 2.895 4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 31 20.106 1.122 2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.373 1.900 3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 31 20.754 0.295 4.371 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.796 0.951 3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 31 18.348 0.119 5.265 1.00 0.00 H new ATOM 0 HG23 VAL A 31 17.380 1.607 5.392 1.00 0.00 H new ATOM 464 N TYR A 32 20.800 4.338 5.773 1.00 0.00 N ATOM 465 CA TYR A 32 21.805 5.388 5.720 1.00 0.00 C ATOM 466 C TYR A 32 22.592 5.412 7.024 1.00 0.00 C ATOM 467 O TYR A 32 23.754 5.817 7.063 1.00 0.00 O ATOM 468 CB TYR A 32 21.140 6.745 5.484 1.00 0.00 C ATOM 469 CG TYR A 32 22.008 7.728 4.732 1.00 0.00 C ATOM 470 CD1 TYR A 32 22.901 8.551 5.407 1.00 0.00 C ATOM 471 CD2 TYR A 32 21.934 7.833 3.348 1.00 0.00 C ATOM 472 CE1 TYR A 32 23.697 9.451 4.724 1.00 0.00 C ATOM 473 CE2 TYR A 32 22.725 8.731 2.659 1.00 0.00 C ATOM 474 CZ TYR A 32 23.605 9.537 3.350 1.00 0.00 C ATOM 475 OH TYR A 32 24.395 10.433 2.667 1.00 0.00 O ATOM 0 H TYR A 32 19.877 4.620 5.444 1.00 0.00 H new ATOM 0 HA TYR A 32 22.487 5.185 4.894 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.214 6.594 4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.867 7.178 6.447 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.974 8.486 6.483 1.00 0.00 H new ATOM 0 HD2 TYR A 32 21.247 7.202 2.803 1.00 0.00 H new ATOM 0 HE1 TYR A 32 24.387 10.083 5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 32 22.655 8.802 1.584 1.00 0.00 H new ATOM 0 HH TYR A 32 24.209 10.367 1.707 1.00 0.00 H new ATOM 485 N SER A 33 21.938 4.963 8.091 1.00 0.00 N ATOM 486 CA SER A 33 22.548 4.913 9.413 1.00 0.00 C ATOM 487 C SER A 33 23.746 3.974 9.421 1.00 0.00 C ATOM 488 O SER A 33 24.883 4.400 9.622 1.00 0.00 O ATOM 489 CB SER A 33 21.518 4.445 10.437 1.00 0.00 C ATOM 490 OG SER A 33 21.656 5.146 11.660 1.00 0.00 O ATOM 0 H SER A 33 20.976 4.626 8.063 1.00 0.00 H new ATOM 0 HA SER A 33 22.893 5.914 9.673 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.514 4.594 10.041 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.636 3.376 10.612 1.00 0.00 H new ATOM 0 HG SER A 33 20.983 4.828 12.297 1.00 0.00 H new ATOM 496 N PHE A 34 23.479 2.694 9.191 1.00 0.00 N ATOM 497 CA PHE A 34 24.533 1.686 9.160 1.00 0.00 C ATOM 498 C PHE A 34 25.112 1.571 7.755 1.00 0.00 C ATOM 499 O PHE A 34 25.746 0.574 7.409 1.00 0.00 O ATOM 500 CB PHE A 34 23.986 0.330 9.610 1.00 0.00 C ATOM 501 CG PHE A 34 24.567 -0.153 10.909 1.00 0.00 C ATOM 502 CD1 PHE A 34 24.355 0.553 12.082 1.00 0.00 C ATOM 503 CD2 PHE A 34 25.323 -1.313 10.955 1.00 0.00 C ATOM 504 CE1 PHE A 34 24.887 0.109 13.278 1.00 0.00 C ATOM 505 CE2 PHE A 34 25.858 -1.760 12.148 1.00 0.00 C ATOM 506 CZ PHE A 34 25.640 -1.049 13.311 1.00 0.00 C ATOM 0 H PHE A 34 22.541 2.329 9.023 1.00 0.00 H new ATOM 0 HA PHE A 34 25.324 1.992 9.845 1.00 0.00 H new ATOM 0 HB2 PHE A 34 22.903 0.400 9.710 1.00 0.00 H new ATOM 0 HB3 PHE A 34 24.188 -0.409 8.835 1.00 0.00 H new ATOM 0 HD1 PHE A 34 23.768 1.459 12.062 1.00 0.00 H new ATOM 0 HD2 PHE A 34 25.496 -1.874 10.049 1.00 0.00 H new ATOM 0 HE1 PHE A 34 24.714 0.667 14.186 1.00 0.00 H new ATOM 0 HE2 PHE A 34 26.446 -2.665 12.171 1.00 0.00 H new ATOM 0 HZ PHE A 34 26.057 -1.397 14.244 1.00 0.00 H new ATOM 516 N PHE A 35 24.879 2.601 6.950 1.00 0.00 N ATOM 517 CA PHE A 35 25.365 2.630 5.577 1.00 0.00 C ATOM 518 C PHE A 35 26.713 3.336 5.486 1.00 0.00 C ATOM 519 O PHE A 35 27.541 3.004 4.641 1.00 0.00 O ATOM 520 CB PHE A 35 24.347 3.327 4.675 1.00 0.00 C ATOM 521 CG PHE A 35 23.757 2.427 3.631 1.00 0.00 C ATOM 522 CD1 PHE A 35 23.476 1.101 3.920 1.00 0.00 C ATOM 523 CD2 PHE A 35 23.489 2.906 2.361 1.00 0.00 C ATOM 524 CE1 PHE A 35 22.936 0.269 2.956 1.00 0.00 C ATOM 525 CE2 PHE A 35 22.951 2.080 1.393 1.00 0.00 C ATOM 526 CZ PHE A 35 22.676 0.761 1.691 1.00 0.00 C ATOM 0 H PHE A 35 24.354 3.430 7.227 1.00 0.00 H new ATOM 0 HA PHE A 35 25.497 1.601 5.242 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.544 3.730 5.291 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.828 4.173 4.184 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.681 0.714 4.907 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.703 3.938 2.124 1.00 0.00 H new ATOM 0 HE1 PHE A 35 22.718 -0.762 3.191 1.00 0.00 H new ATOM 0 HE2 PHE A 35 22.746 2.466 0.405 1.00 0.00 H new ATOM 0 HZ PHE A 35 22.257 0.113 0.935 1.00 0.00 H new ATOM 536 N LYS A 36 26.932 4.310 6.359 1.00 0.00 N ATOM 537 CA LYS A 36 28.187 5.051 6.364 1.00 0.00 C ATOM 538 C LYS A 36 29.380 4.102 6.418 1.00 0.00 C ATOM 539 O LYS A 36 30.333 4.248 5.653 1.00 0.00 O ATOM 540 CB LYS A 36 28.232 6.017 7.550 1.00 0.00 C ATOM 541 CG LYS A 36 27.189 7.120 7.479 1.00 0.00 C ATOM 542 CD LYS A 36 26.279 7.106 8.697 1.00 0.00 C ATOM 543 CE LYS A 36 26.052 8.508 9.240 1.00 0.00 C ATOM 544 NZ LYS A 36 24.749 8.628 9.949 1.00 0.00 N ATOM 0 H LYS A 36 26.262 4.605 7.069 1.00 0.00 H new ATOM 0 HA LYS A 36 28.244 5.624 5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.090 5.453 8.472 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.223 6.469 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 36 27.686 8.088 7.406 1.00 0.00 H new ATOM 0 HG3 LYS A 36 26.591 6.999 6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 36 25.321 6.658 8.432 1.00 0.00 H new ATOM 0 HD3 LYS A 36 26.719 6.481 9.474 1.00 0.00 H new ATOM 0 HE2 LYS A 36 26.861 8.768 9.923 1.00 0.00 H new ATOM 0 HE3 LYS A 36 26.085 9.224 8.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 24.635 9.599 10.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 23.974 8.406 9.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.726 7.963 10.748 1.00 0.00 H new ATOM 558 N PRO A 37 29.345 3.110 7.324 1.00 0.00 N ATOM 559 CA PRO A 37 30.428 2.138 7.466 1.00 0.00 C ATOM 560 C PRO A 37 30.394 1.082 6.365 1.00 0.00 C ATOM 561 O PRO A 37 31.311 0.271 6.239 1.00 0.00 O ATOM 562 CB PRO A 37 30.147 1.506 8.827 1.00 0.00 C ATOM 563 CG PRO A 37 28.669 1.592 8.980 1.00 0.00 C ATOM 564 CD PRO A 37 28.246 2.856 8.277 1.00 0.00 C ATOM 0 HA PRO A 37 31.414 2.597 7.390 1.00 0.00 H new ATOM 0 HB2 PRO A 37 30.490 0.472 8.863 1.00 0.00 H new ATOM 0 HB3 PRO A 37 30.661 2.040 9.626 1.00 0.00 H new ATOM 0 HG2 PRO A 37 28.181 0.721 8.542 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.388 1.619 10.033 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.292 2.729 7.764 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.124 3.682 8.977 1.00 0.00 H new ATOM 572 N LYS A 38 29.329 1.106 5.570 1.00 0.00 N ATOM 573 CA LYS A 38 29.168 0.155 4.476 1.00 0.00 C ATOM 574 C LYS A 38 29.124 0.877 3.134 1.00 0.00 C ATOM 575 O LYS A 38 30.105 0.887 2.391 1.00 0.00 O ATOM 576 CB LYS A 38 27.893 -0.667 4.670 1.00 0.00 C ATOM 577 CG LYS A 38 28.104 -2.164 4.505 1.00 0.00 C ATOM 578 CD LYS A 38 28.812 -2.763 5.708 1.00 0.00 C ATOM 579 CE LYS A 38 30.274 -3.053 5.406 1.00 0.00 C ATOM 580 NZ LYS A 38 30.478 -4.450 4.936 1.00 0.00 N ATOM 0 H LYS A 38 28.564 1.774 5.663 1.00 0.00 H new ATOM 0 HA LYS A 38 30.027 -0.516 4.480 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.493 -0.472 5.665 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.143 -0.333 3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.141 -2.655 4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.690 -2.353 3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 38 28.743 -2.076 6.552 1.00 0.00 H new ATOM 0 HD3 LYS A 38 28.311 -3.684 6.005 1.00 0.00 H new ATOM 0 HE2 LYS A 38 30.632 -2.359 4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 38 30.871 -2.881 6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 31.487 -4.607 4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 30.160 -5.113 5.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 29.929 -4.607 4.067 1.00 0.00 H new ATOM 594 N HIS A 39 27.983 1.490 2.834 1.00 0.00 N ATOM 595 CA HIS A 39 27.809 2.222 1.588 1.00 0.00 C ATOM 596 C HIS A 39 28.436 1.476 0.415 1.00 0.00 C ATOM 597 O HIS A 39 28.829 0.316 0.539 1.00 0.00 O ATOM 598 CB HIS A 39 28.418 3.620 1.714 1.00 0.00 C ATOM 599 CG HIS A 39 27.391 4.690 1.883 1.00 0.00 C ATOM 600 ND1 HIS A 39 26.138 4.441 2.395 1.00 0.00 N ATOM 601 CD2 HIS A 39 27.431 6.017 1.615 1.00 0.00 C ATOM 602 CE1 HIS A 39 25.450 5.564 2.436 1.00 0.00 C ATOM 603 NE2 HIS A 39 26.210 6.537 1.968 1.00 0.00 N ATOM 0 H HIS A 39 27.163 1.493 3.441 1.00 0.00 H new ATOM 0 HA HIS A 39 26.740 2.312 1.393 1.00 0.00 H new ATOM 0 HB2 HIS A 39 29.098 3.639 2.566 1.00 0.00 H new ATOM 0 HB3 HIS A 39 29.013 3.832 0.826 1.00 0.00 H new ATOM 0 HD1 HIS A 39 25.795 3.529 2.696 1.00 0.00 H new ATOM 0 HD2 HIS A 39 28.266 6.563 1.202 1.00 0.00 H new ATOM 0 HE1 HIS A 39 24.436 5.671 2.792 1.00 0.00 H new