USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 385 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0668 K(o=-0.067,f=-0.64) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 77:sc= -0.0791 USER MOD Single : B 8 GLN : amide:sc= -0.6 X(o=-0.6,f=-0.25) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0747 X(o=-0.075,f=-0.36) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ -117:sc=-0.00547 (180deg=-0.305) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.378 USER MOD Single : B 29 GLN : amide:sc= -0.0132 K(o=-0.013,f=-0.57) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : B 31 HIS : no HE2:sc= -3.93! C(o=-3.9!,f=-9.9!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.877 17.180 -0.488 1.00 0.66 N ATOM 72 CA GLU A 7 5.572 16.593 0.813 1.00 0.63 C ATOM 73 C GLU A 7 4.068 16.387 0.984 1.00 0.59 C ATOM 74 O GLU A 7 3.632 15.507 1.725 1.00 0.56 O ATOM 75 CB GLU A 7 6.107 17.482 1.937 1.00 0.76 C ATOM 76 CG GLU A 7 5.823 16.940 3.329 1.00 0.78 C ATOM 77 CD GLU A 7 4.815 17.779 4.088 1.00 1.41 C ATOM 78 OE1 GLU A 7 3.867 18.287 3.453 1.00 2.15 O ATOM 79 OE2 GLU A 7 4.973 17.929 5.318 1.00 1.96 O ATOM 0 HA GLU A 7 6.060 15.620 0.864 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.184 17.600 1.815 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.665 18.474 1.845 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.452 15.918 3.248 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.754 16.897 3.895 1.00 0.78 H new ATOM 86 N GLN A 8 3.279 17.200 0.290 1.00 0.64 N ATOM 87 CA GLN A 8 1.828 17.093 0.363 1.00 0.64 C ATOM 88 C GLN A 8 1.337 15.968 -0.538 1.00 0.58 C ATOM 89 O GLN A 8 0.423 15.220 -0.183 1.00 0.60 O ATOM 90 CB GLN A 8 1.174 18.414 -0.044 1.00 0.74 C ATOM 91 CG GLN A 8 -0.229 18.595 0.512 1.00 1.08 C ATOM 92 CD GLN A 8 -0.949 19.780 -0.101 1.00 1.55 C ATOM 93 OE1 GLN A 8 -1.769 19.623 -1.005 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.647 20.976 0.391 1.00 2.21 N ATOM 0 H GLN A 8 3.619 17.938 -0.327 1.00 0.64 H new ATOM 0 HA GLN A 8 1.549 16.868 1.392 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.800 19.239 0.296 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.135 18.470 -1.132 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.808 17.689 0.331 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.174 18.727 1.593 1.00 1.08 H new ATOM 0 HE21 GLN A 8 0.039 21.061 1.141 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.101 21.810 0.019 1.00 2.21 H new ATOM 103 N LYS A 9 1.960 15.849 -1.705 1.00 0.56 N ATOM 104 CA LYS A 9 1.601 14.814 -2.662 1.00 0.54 C ATOM 105 C LYS A 9 1.811 13.429 -2.062 1.00 0.47 C ATOM 106 O LYS A 9 1.047 12.503 -2.334 1.00 0.52 O ATOM 107 CB LYS A 9 2.427 14.961 -3.941 1.00 0.59 C ATOM 108 CG LYS A 9 2.141 16.243 -4.706 1.00 0.86 C ATOM 109 CD LYS A 9 2.757 16.212 -6.095 1.00 1.16 C ATOM 110 CE LYS A 9 1.766 15.710 -7.133 1.00 1.65 C ATOM 111 NZ LYS A 9 1.927 16.409 -8.439 1.00 2.42 N ATOM 0 H LYS A 9 2.718 16.459 -2.010 1.00 0.56 H new ATOM 0 HA LYS A 9 0.545 14.930 -2.908 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.486 14.929 -3.685 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.230 14.108 -4.591 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.064 16.386 -4.788 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.535 17.095 -4.151 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.095 17.212 -6.367 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.637 15.569 -6.090 1.00 1.16 H new ATOM 0 HE2 LYS A 9 1.902 14.638 -7.276 1.00 1.65 H new ATOM 0 HE3 LYS A 9 0.750 15.856 -6.766 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.233 16.038 -9.119 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.772 17.429 -8.308 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.888 16.248 -8.803 1.00 2.42 H new ATOM 125 N ILE A 10 2.849 13.293 -1.242 1.00 0.42 N ATOM 126 CA ILE A 10 3.148 12.016 -0.607 1.00 0.38 C ATOM 127 C ILE A 10 2.118 11.677 0.460 1.00 0.38 C ATOM 128 O ILE A 10 1.645 10.544 0.536 1.00 0.38 O ATOM 129 CB ILE A 10 4.546 11.995 0.033 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.754 13.186 0.968 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.621 11.963 -1.039 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.029 13.094 1.779 1.00 0.95 C ATOM 0 H ILE A 10 3.493 14.047 -1.003 1.00 0.42 H new ATOM 0 HA ILE A 10 3.117 11.270 -1.401 1.00 0.38 H new ATOM 0 HB ILE A 10 4.623 11.088 0.633 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.771 14.103 0.379 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.904 13.259 1.647 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.604 11.948 -0.568 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.498 11.069 -1.651 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.533 12.848 -1.669 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.116 13.970 2.421 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.005 12.194 2.394 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.886 13.051 1.106 1.00 0.95 H new ATOM 144 N ASP A 11 1.763 12.664 1.280 1.00 0.41 N ATOM 145 CA ASP A 11 0.776 12.455 2.334 1.00 0.46 C ATOM 146 C ASP A 11 -0.463 11.787 1.757 1.00 0.46 C ATOM 147 O ASP A 11 -1.111 10.964 2.407 1.00 0.50 O ATOM 148 CB ASP A 11 0.401 13.786 2.988 1.00 0.54 C ATOM 149 CG ASP A 11 0.189 13.657 4.484 1.00 0.75 C ATOM 150 OD1 ASP A 11 1.189 13.700 5.232 1.00 1.48 O ATOM 151 OD2 ASP A 11 -0.977 13.511 4.908 1.00 1.32 O ATOM 0 H ASP A 11 2.142 13.610 1.235 1.00 0.41 H new ATOM 0 HA ASP A 11 1.209 11.806 3.096 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.188 14.516 2.797 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.509 14.170 2.527 1.00 0.54 H new ATOM 156 N ASP A 12 -0.765 12.131 0.512 1.00 0.46 N ATOM 157 CA ASP A 12 -1.907 11.555 -0.180 1.00 0.51 C ATOM 158 C ASP A 12 -1.646 10.082 -0.450 1.00 0.48 C ATOM 159 O ASP A 12 -2.504 9.231 -0.219 1.00 0.52 O ATOM 160 CB ASP A 12 -2.170 12.296 -1.493 1.00 0.56 C ATOM 161 CG ASP A 12 -3.309 13.291 -1.377 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.474 12.851 -1.286 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.036 14.510 -1.377 1.00 1.41 O ATOM 0 H ASP A 12 -0.234 12.806 -0.038 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.791 11.655 0.450 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.264 12.819 -1.800 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.401 11.573 -2.275 1.00 0.56 H new ATOM 168 N ILE A 13 -0.441 9.791 -0.921 1.00 0.43 N ATOM 169 CA ILE A 13 -0.046 8.422 -1.206 1.00 0.44 C ATOM 170 C ILE A 13 -0.074 7.586 0.065 1.00 0.44 C ATOM 171 O ILE A 13 -0.660 6.512 0.092 1.00 0.47 O ATOM 172 CB ILE A 13 1.364 8.356 -1.825 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.465 9.312 -3.017 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.692 6.930 -2.249 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.783 9.223 -3.755 1.00 0.47 C ATOM 0 H ILE A 13 0.279 10.487 -1.113 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.760 8.022 -1.926 1.00 0.44 H new ATOM 0 HB ILE A 13 2.091 8.665 -1.074 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.653 9.099 -3.713 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.323 10.334 -2.665 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.691 6.900 -2.684 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.656 6.274 -1.379 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.964 6.594 -2.988 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.783 9.928 -4.586 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.599 9.465 -3.074 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.918 8.211 -4.137 1.00 0.47 H new ATOM 187 N ASP A 14 0.557 8.094 1.121 1.00 0.43 N ATOM 188 CA ASP A 14 0.598 7.394 2.403 1.00 0.47 C ATOM 189 C ASP A 14 -0.791 6.911 2.810 1.00 0.51 C ATOM 190 O ASP A 14 -0.935 5.868 3.448 1.00 0.55 O ATOM 191 CB ASP A 14 1.171 8.307 3.489 1.00 0.49 C ATOM 192 CG ASP A 14 1.530 7.549 4.752 1.00 0.61 C ATOM 193 OD1 ASP A 14 0.608 7.028 5.414 1.00 1.29 O ATOM 194 OD2 ASP A 14 2.733 7.478 5.079 1.00 1.26 O ATOM 0 H ASP A 14 1.047 8.988 1.114 1.00 0.43 H new ATOM 0 HA ASP A 14 1.244 6.524 2.289 1.00 0.47 H new ATOM 0 HB2 ASP A 14 2.059 8.810 3.106 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.444 9.083 3.729 1.00 0.49 H new ATOM 199 N HIS A 15 -1.811 7.671 2.425 1.00 0.51 N ATOM 200 CA HIS A 15 -3.186 7.311 2.742 1.00 0.56 C ATOM 201 C HIS A 15 -3.653 6.173 1.845 1.00 0.57 C ATOM 202 O HIS A 15 -4.513 5.378 2.226 1.00 0.62 O ATOM 203 CB HIS A 15 -4.104 8.520 2.570 1.00 0.59 C ATOM 204 CG HIS A 15 -5.350 8.448 3.396 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.710 7.328 4.117 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.323 9.364 3.616 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.851 7.559 4.744 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.243 8.787 4.457 1.00 1.11 N ATOM 0 H HIS A 15 -1.711 8.537 1.895 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.227 6.982 3.780 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.555 9.424 2.834 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.379 8.610 1.519 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.367 10.362 3.206 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.374 6.862 5.382 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.092 9.234 4.804 1.00 1.11 H new ATOM 217 N GLU A 16 -3.078 6.105 0.650 1.00 0.54 N ATOM 218 CA GLU A 16 -3.427 5.072 -0.311 1.00 0.57 C ATOM 219 C GLU A 16 -2.624 3.799 -0.059 1.00 0.57 C ATOM 220 O GLU A 16 -3.135 2.691 -0.214 1.00 0.63 O ATOM 221 CB GLU A 16 -3.181 5.570 -1.737 1.00 0.56 C ATOM 222 CG GLU A 16 -3.635 7.003 -1.969 1.00 0.57 C ATOM 223 CD GLU A 16 -5.045 7.085 -2.521 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.903 6.294 -2.077 1.00 1.99 O ATOM 225 OE2 GLU A 16 -5.291 7.942 -3.396 1.00 2.07 O ATOM 0 H GLU A 16 -2.365 6.758 0.325 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.485 4.841 -0.191 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.117 5.494 -1.961 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.701 4.915 -2.436 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.584 7.553 -1.029 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -2.949 7.490 -2.661 1.00 0.57 H new ATOM 232 N ILE A 17 -1.366 3.968 0.337 1.00 0.54 N ATOM 233 CA ILE A 17 -0.489 2.840 0.618 1.00 0.57 C ATOM 234 C ILE A 17 -1.057 1.990 1.749 1.00 0.59 C ATOM 235 O ILE A 17 -0.918 0.766 1.759 1.00 0.62 O ATOM 236 CB ILE A 17 0.930 3.307 1.011 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.457 4.346 0.020 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.878 2.120 1.085 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.507 5.259 0.611 1.00 0.94 C ATOM 0 H ILE A 17 -0.931 4.881 0.471 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.425 2.249 -0.296 1.00 0.57 H new ATOM 0 HB ILE A 17 0.873 3.772 1.995 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.877 3.832 -0.845 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.624 4.949 -0.341 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.873 2.466 1.363 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.518 1.413 1.832 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.923 1.629 0.113 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.837 5.971 -0.145 1.00 0.94 H new ATOM 0 HD12 ILE A 17 2.084 5.799 1.458 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.358 4.666 0.947 1.00 0.94 H new ATOM 251 N ALA A 18 -1.697 2.659 2.703 1.00 0.58 N ATOM 252 CA ALA A 18 -2.290 1.986 3.852 1.00 0.61 C ATOM 253 C ALA A 18 -3.639 1.372 3.496 1.00 0.62 C ATOM 254 O ALA A 18 -3.989 0.296 3.981 1.00 0.66 O ATOM 255 CB ALA A 18 -2.440 2.963 5.008 1.00 0.65 C ATOM 0 H ALA A 18 -1.818 3.672 2.702 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.625 1.177 4.154 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -2.884 2.451 5.862 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.460 3.350 5.287 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.084 3.789 4.705 1.00 0.65 H new ATOM 261 N ASP A 19 -4.394 2.061 2.646 1.00 0.61 N ATOM 262 CA ASP A 19 -5.707 1.581 2.227 1.00 0.64 C ATOM 263 C ASP A 19 -5.611 0.170 1.655 1.00 0.61 C ATOM 264 O ASP A 19 -6.413 -0.703 1.986 1.00 0.66 O ATOM 265 CB ASP A 19 -6.312 2.529 1.189 1.00 0.66 C ATOM 266 CG ASP A 19 -7.746 2.902 1.513 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.991 3.397 2.633 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.623 2.700 0.647 1.00 1.79 O ATOM 0 H ASP A 19 -4.120 2.953 2.234 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.355 1.554 3.103 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.708 3.434 1.132 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.275 2.059 0.206 1.00 0.66 H new ATOM 273 N LEU A 20 -4.619 -0.047 0.798 1.00 0.56 N ATOM 274 CA LEU A 20 -4.414 -1.351 0.183 1.00 0.54 C ATOM 275 C LEU A 20 -3.992 -2.381 1.223 1.00 0.52 C ATOM 276 O LEU A 20 -4.573 -3.462 1.313 1.00 0.50 O ATOM 277 CB LEU A 20 -3.360 -1.262 -0.921 1.00 0.58 C ATOM 278 CG LEU A 20 -3.484 -0.052 -1.848 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.612 -0.240 -3.079 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.934 0.173 -2.253 1.00 0.62 C ATOM 0 H LEU A 20 -3.945 0.664 0.514 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.360 -1.669 -0.256 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.373 -1.244 -0.458 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.413 -2.168 -1.525 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.141 0.830 -1.308 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.710 0.629 -3.730 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.571 -0.350 -2.774 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.929 -1.134 -3.616 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.998 1.039 -2.912 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.307 -0.708 -2.775 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.537 0.350 -1.363 1.00 0.62 H new ATOM 292 N GLN A 21 -2.974 -2.040 2.009 1.00 0.54 N ATOM 293 CA GLN A 21 -2.472 -2.938 3.045 1.00 0.55 C ATOM 294 C GLN A 21 -3.611 -3.451 3.922 1.00 0.53 C ATOM 295 O GLN A 21 -3.561 -4.571 4.430 1.00 0.53 O ATOM 296 CB GLN A 21 -1.431 -2.224 3.908 1.00 0.60 C ATOM 297 CG GLN A 21 -0.550 -3.171 4.707 1.00 0.87 C ATOM 298 CD GLN A 21 0.015 -2.527 5.957 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.527 -1.407 5.916 1.00 1.99 O ATOM 300 NE2 GLN A 21 -0.074 -3.232 7.079 1.00 1.74 N ATOM 0 H GLN A 21 -2.481 -1.149 1.948 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.004 -3.791 2.554 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.800 -1.608 3.267 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.942 -1.549 4.595 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.129 -4.051 4.986 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.271 -3.516 4.078 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -0.506 -4.156 7.068 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.290 -2.849 7.952 1.00 1.74 H new ATOM 309 N ALA A 22 -4.639 -2.626 4.089 1.00 0.55 N ATOM 310 CA ALA A 22 -5.793 -2.998 4.899 1.00 0.57 C ATOM 311 C ALA A 22 -6.663 -4.014 4.167 1.00 0.55 C ATOM 312 O ALA A 22 -7.269 -4.889 4.785 1.00 0.65 O ATOM 313 CB ALA A 22 -6.605 -1.764 5.259 1.00 0.65 C ATOM 0 H ALA A 22 -4.697 -1.696 3.674 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.432 -3.459 5.819 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.463 -2.057 5.864 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.982 -1.071 5.825 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.952 -1.278 4.347 1.00 0.65 H new ATOM 319 N LYS A 23 -6.719 -3.890 2.845 1.00 0.53 N ATOM 320 CA LYS A 23 -7.514 -4.797 2.025 1.00 0.55 C ATOM 321 C LYS A 23 -6.908 -6.197 2.020 1.00 0.50 C ATOM 322 O LYS A 23 -7.626 -7.195 1.996 1.00 0.57 O ATOM 323 CB LYS A 23 -7.616 -4.268 0.593 1.00 0.61 C ATOM 324 CG LYS A 23 -8.438 -2.996 0.470 1.00 0.70 C ATOM 325 CD LYS A 23 -7.806 -2.014 -0.506 1.00 0.79 C ATOM 326 CE LYS A 23 -8.813 -1.516 -1.530 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.626 -0.384 -1.005 1.00 1.53 N ATOM 0 H LYS A 23 -6.223 -3.170 2.319 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.514 -4.854 2.455 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.612 -4.080 0.212 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.058 -5.038 -0.039 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.446 -3.244 0.137 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.533 -2.527 1.449 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.396 -1.167 0.044 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -6.973 -2.495 -1.018 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.288 -1.199 -2.431 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.473 -2.334 -1.818 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.300 -0.074 -1.733 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.147 -0.694 -0.160 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -8.999 0.407 -0.754 1.00 1.53 H new ATOM 341 N ARG A 24 -5.581 -6.260 2.042 1.00 0.46 N ATOM 342 CA ARG A 24 -4.877 -7.538 2.039 1.00 0.50 C ATOM 343 C ARG A 24 -5.081 -8.277 3.358 1.00 0.52 C ATOM 344 O ARG A 24 -5.314 -9.486 3.375 1.00 0.60 O ATOM 345 CB ARG A 24 -3.383 -7.318 1.788 1.00 0.61 C ATOM 346 CG ARG A 24 -2.562 -8.598 1.824 1.00 1.15 C ATOM 347 CD ARG A 24 -1.493 -8.606 0.745 1.00 1.41 C ATOM 348 NE ARG A 24 -1.337 -9.925 0.137 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.697 -10.938 0.719 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.153 -10.786 1.920 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.601 -12.105 0.097 1.00 2.74 N ATOM 0 H ARG A 24 -4.972 -5.442 2.062 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.288 -8.150 1.236 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.253 -6.841 0.817 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.996 -6.627 2.537 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.093 -8.703 2.802 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.220 -9.457 1.692 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.751 -7.880 -0.026 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.542 -8.290 1.175 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.741 -10.079 -0.787 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.224 -9.890 2.402 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.336 -11.565 2.361 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.017 -12.227 -0.826 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.111 -12.881 0.542 1.00 2.74 H new ATOM 365 N THR A 25 -4.991 -7.543 4.462 1.00 0.53 N ATOM 366 CA THR A 25 -5.163 -8.129 5.788 1.00 0.60 C ATOM 367 C THR A 25 -6.573 -8.676 5.973 1.00 0.59 C ATOM 368 O THR A 25 -6.756 -9.843 6.316 1.00 0.67 O ATOM 369 CB THR A 25 -4.872 -7.090 6.868 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.042 -6.059 6.365 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.198 -7.669 8.092 1.00 0.81 C ATOM 0 H THR A 25 -4.800 -6.541 4.466 1.00 0.53 H new ATOM 0 HA THR A 25 -4.458 -8.955 5.879 1.00 0.60 H new ATOM 0 HB THR A 25 -5.847 -6.701 7.162 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.574 -5.453 5.808 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.020 -6.876 8.819 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.840 -8.430 8.535 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.247 -8.118 7.805 1.00 0.81 H new ATOM 379 N ARG A 26 -7.571 -7.824 5.746 1.00 0.56 N ATOM 380 CA ARG A 26 -8.966 -8.225 5.890 1.00 0.61 C ATOM 381 C ARG A 26 -9.224 -9.531 5.150 1.00 0.58 C ATOM 382 O ARG A 26 -9.874 -10.439 5.672 1.00 0.65 O ATOM 383 CB ARG A 26 -9.894 -7.128 5.366 1.00 0.64 C ATOM 384 CG ARG A 26 -9.647 -6.762 3.911 1.00 0.59 C ATOM 385 CD ARG A 26 -10.633 -5.712 3.426 1.00 1.02 C ATOM 386 NE ARG A 26 -10.333 -4.388 3.965 1.00 1.36 N ATOM 387 CZ ARG A 26 -10.999 -3.284 3.635 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.002 -3.341 2.767 1.00 2.38 N ATOM 389 NH2 ARG A 26 -10.661 -2.121 4.171 1.00 2.54 N ATOM 0 H ARG A 26 -7.438 -6.853 5.462 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.172 -8.379 6.949 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.928 -7.454 5.479 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.772 -6.237 5.981 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.630 -6.388 3.796 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.730 -7.655 3.291 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.614 -5.673 2.337 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.643 -6.001 3.717 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.568 -4.305 4.634 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.265 -4.234 2.350 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.509 -2.492 2.517 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -9.890 -2.071 4.837 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -11.172 -1.275 3.918 1.00 2.54 H new ATOM 403 N LEU A 27 -8.691 -9.624 3.939 1.00 0.51 N ATOM 404 CA LEU A 27 -8.847 -10.827 3.136 1.00 0.51 C ATOM 405 C LEU A 27 -8.198 -12.010 3.843 1.00 0.53 C ATOM 406 O LEU A 27 -8.724 -13.123 3.827 1.00 0.59 O ATOM 407 CB LEU A 27 -8.229 -10.635 1.750 1.00 0.47 C ATOM 408 CG LEU A 27 -9.228 -10.344 0.629 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.591 -8.868 0.605 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.661 -10.776 -0.714 1.00 1.35 C ATOM 0 H LEU A 27 -8.149 -8.884 3.494 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.911 -11.027 3.011 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.513 -9.815 1.799 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.668 -11.533 1.492 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.136 -10.916 0.821 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.303 -8.681 -0.199 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.039 -8.588 1.558 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.692 -8.275 0.439 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.385 -10.562 -1.500 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.738 -10.231 -0.912 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.453 -11.846 -0.694 1.00 1.35 H new ATOM 599 N GLU B 7 -6.382 -16.228 -1.083 1.00 0.60 N ATOM 600 CA GLU B 7 -4.931 -16.069 -1.068 1.00 0.59 C ATOM 601 C GLU B 7 -4.435 -15.526 -2.403 1.00 0.57 C ATOM 602 O GLU B 7 -3.407 -14.854 -2.469 1.00 0.53 O ATOM 603 CB GLU B 7 -4.253 -17.406 -0.760 1.00 0.75 C ATOM 604 CG GLU B 7 -3.038 -17.278 0.141 1.00 0.78 C ATOM 605 CD GLU B 7 -2.339 -18.604 0.369 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.804 -19.379 1.232 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.327 -18.867 -0.314 1.00 1.94 O ATOM 0 HA GLU B 7 -4.674 -15.354 -0.286 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.977 -18.071 -0.288 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.953 -17.876 -1.697 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.335 -16.572 -0.301 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.344 -16.863 1.101 1.00 0.78 H new ATOM 614 N GLN B 8 -5.178 -15.817 -3.464 1.00 0.64 N ATOM 615 CA GLN B 8 -4.822 -15.350 -4.796 1.00 0.69 C ATOM 616 C GLN B 8 -5.228 -13.892 -4.966 1.00 0.63 C ATOM 617 O GLN B 8 -4.472 -13.078 -5.500 1.00 0.67 O ATOM 618 CB GLN B 8 -5.502 -16.213 -5.860 1.00 0.82 C ATOM 619 CG GLN B 8 -4.763 -16.235 -7.188 1.00 1.18 C ATOM 620 CD GLN B 8 -3.425 -16.942 -7.099 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.341 -18.159 -7.260 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.369 -16.178 -6.844 1.00 2.22 N ATOM 0 H GLN B 8 -6.031 -16.375 -3.427 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.742 -15.432 -4.918 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.591 -17.233 -5.486 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.514 -15.844 -6.023 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.382 -16.730 -7.936 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.607 -15.212 -7.530 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.486 -15.173 -6.718 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.441 -16.597 -6.775 1.00 2.22 H new ATOM 631 N LYS B 9 -6.428 -13.572 -4.498 1.00 0.57 N ATOM 632 CA LYS B 9 -6.946 -12.214 -4.585 1.00 0.58 C ATOM 633 C LYS B 9 -6.045 -11.242 -3.834 1.00 0.50 C ATOM 634 O LYS B 9 -5.851 -10.104 -4.261 1.00 0.59 O ATOM 635 CB LYS B 9 -8.367 -12.149 -4.021 1.00 0.64 C ATOM 636 CG LYS B 9 -9.447 -12.403 -5.061 1.00 1.01 C ATOM 637 CD LYS B 9 -10.800 -11.893 -4.596 1.00 1.26 C ATOM 638 CE LYS B 9 -11.511 -12.917 -3.725 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.309 -12.271 -2.646 1.00 2.37 N ATOM 0 H LYS B 9 -7.061 -14.237 -4.054 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.967 -11.926 -5.636 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.465 -12.883 -3.221 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.527 -11.167 -3.575 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.175 -11.914 -5.996 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.511 -13.471 -5.267 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.669 -10.967 -4.037 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.419 -11.658 -5.462 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.167 -13.528 -4.345 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -10.776 -13.588 -3.281 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.778 -13.003 -2.075 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.680 -11.708 -2.039 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.027 -11.650 -3.070 1.00 2.37 H new ATOM 653 N ILE B 10 -5.491 -11.696 -2.713 1.00 0.41 N ATOM 654 CA ILE B 10 -4.609 -10.853 -1.916 1.00 0.38 C ATOM 655 C ILE B 10 -3.280 -10.632 -2.621 1.00 0.36 C ATOM 656 O ILE B 10 -2.772 -9.515 -2.656 1.00 0.37 O ATOM 657 CB ILE B 10 -4.336 -11.433 -0.519 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.930 -12.906 -0.598 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.552 -11.260 0.375 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.434 -13.462 0.718 1.00 1.11 C ATOM 0 H ILE B 10 -5.636 -12.634 -2.340 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.132 -9.904 -1.797 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.503 -10.882 -0.084 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.785 -13.494 -0.934 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.149 -13.021 -1.350 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.341 -11.676 1.360 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.785 -10.200 0.471 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.403 -11.780 -0.064 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.163 -14.510 0.591 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.560 -12.898 1.045 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.221 -13.379 1.468 1.00 1.11 H new ATOM 672 N ASP B 11 -2.720 -11.699 -3.190 1.00 0.39 N ATOM 673 CA ASP B 11 -1.449 -11.598 -3.901 1.00 0.47 C ATOM 674 C ASP B 11 -1.490 -10.422 -4.867 1.00 0.48 C ATOM 675 O ASP B 11 -0.493 -9.726 -5.072 1.00 0.52 O ATOM 676 CB ASP B 11 -1.157 -12.893 -4.660 1.00 0.58 C ATOM 677 CG ASP B 11 0.318 -13.246 -4.655 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.813 -13.709 -3.607 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.977 -13.060 -5.700 1.00 1.51 O ATOM 0 H ASP B 11 -3.124 -12.636 -3.172 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.652 -11.436 -3.175 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.725 -13.709 -4.213 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.500 -12.793 -5.690 1.00 0.58 H new ATOM 684 N ASP B 12 -2.669 -10.193 -5.431 1.00 0.48 N ATOM 685 CA ASP B 12 -2.865 -9.087 -6.356 1.00 0.53 C ATOM 686 C ASP B 12 -2.744 -7.768 -5.608 1.00 0.49 C ATOM 687 O ASP B 12 -2.040 -6.855 -6.037 1.00 0.54 O ATOM 688 CB ASP B 12 -4.234 -9.187 -7.031 1.00 0.60 C ATOM 689 CG ASP B 12 -4.180 -9.950 -8.340 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.325 -10.852 -8.467 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.990 -9.644 -9.240 1.00 1.32 O ATOM 0 H ASP B 12 -3.502 -10.758 -5.264 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.098 -9.134 -7.129 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.934 -9.679 -6.356 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.620 -8.184 -7.214 1.00 0.60 H new ATOM 696 N ILE B 13 -3.424 -7.688 -4.470 1.00 0.43 N ATOM 697 CA ILE B 13 -3.385 -6.493 -3.642 1.00 0.44 C ATOM 698 C ILE B 13 -1.961 -6.216 -3.179 1.00 0.42 C ATOM 699 O ILE B 13 -1.473 -5.096 -3.288 1.00 0.45 O ATOM 700 CB ILE B 13 -4.304 -6.627 -2.410 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.709 -7.059 -2.837 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.358 -5.312 -1.645 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.679 -7.185 -1.681 1.00 0.50 C ATOM 0 H ILE B 13 -4.009 -8.438 -4.101 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.742 -5.663 -4.251 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.894 -7.393 -1.751 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.101 -6.336 -3.553 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.645 -8.017 -3.353 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.010 -5.422 -0.778 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.355 -5.043 -1.313 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.747 -4.529 -2.295 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.654 -7.494 -2.057 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.309 -7.929 -0.975 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.772 -6.223 -1.178 1.00 0.50 H new ATOM 715 N ASP B 14 -1.295 -7.251 -2.671 1.00 0.40 N ATOM 716 CA ASP B 14 0.082 -7.127 -2.196 1.00 0.43 C ATOM 717 C ASP B 14 0.953 -6.416 -3.227 1.00 0.46 C ATOM 718 O ASP B 14 1.889 -5.698 -2.875 1.00 0.48 O ATOM 719 CB ASP B 14 0.661 -8.508 -1.888 1.00 0.44 C ATOM 720 CG ASP B 14 1.532 -8.507 -0.646 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.345 -7.615 0.208 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.400 -9.397 -0.529 1.00 1.32 O ATOM 0 H ASP B 14 -1.688 -8.188 -2.577 1.00 0.40 H new ATOM 0 HA ASP B 14 0.073 -6.531 -1.283 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.154 -9.219 -1.756 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.248 -8.851 -2.740 1.00 0.44 H new ATOM 727 N HIS B 15 0.633 -6.617 -4.500 1.00 0.47 N ATOM 728 CA HIS B 15 1.379 -5.989 -5.580 1.00 0.52 C ATOM 729 C HIS B 15 1.010 -4.517 -5.691 1.00 0.53 C ATOM 730 O HIS B 15 1.816 -3.690 -6.120 1.00 0.56 O ATOM 731 CB HIS B 15 1.092 -6.698 -6.903 1.00 0.56 C ATOM 732 CG HIS B 15 2.233 -6.644 -7.872 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.363 -5.880 -7.662 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.417 -7.265 -9.061 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.190 -6.034 -8.682 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.640 -6.868 -9.543 1.00 1.19 N ATOM 0 H HIS B 15 -0.138 -7.210 -4.808 1.00 0.47 H new ATOM 0 HA HIS B 15 2.443 -6.070 -5.358 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.847 -7.741 -6.701 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.213 -6.247 -7.364 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.730 -7.946 -9.541 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.153 -5.557 -8.792 1.00 1.12 H new ATOM 0 HE2 HIS B 15 4.056 -7.169 -10.424 1.00 1.19 H new ATOM 745 N GLU B 16 -0.219 -4.197 -5.299 1.00 0.52 N ATOM 746 CA GLU B 16 -0.705 -2.827 -5.352 1.00 0.56 C ATOM 747 C GLU B 16 -0.283 -2.053 -4.107 1.00 0.57 C ATOM 748 O GLU B 16 -0.004 -0.857 -4.172 1.00 0.64 O ATOM 749 CB GLU B 16 -2.229 -2.811 -5.486 1.00 0.58 C ATOM 750 CG GLU B 16 -2.761 -3.824 -6.487 1.00 0.59 C ATOM 751 CD GLU B 16 -2.747 -3.300 -7.910 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.160 -2.141 -8.120 1.00 2.03 O ATOM 753 OE2 GLU B 16 -2.325 -4.050 -8.814 1.00 1.99 O ATOM 0 H GLU B 16 -0.896 -4.871 -4.941 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.266 -2.343 -6.224 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.674 -3.008 -4.511 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.549 -1.813 -5.786 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.161 -4.733 -6.432 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.780 -4.098 -6.215 1.00 0.59 H new ATOM 760 N ILE B 17 -0.236 -2.749 -2.977 1.00 0.53 N ATOM 761 CA ILE B 17 0.156 -2.137 -1.713 1.00 0.57 C ATOM 762 C ILE B 17 1.597 -1.645 -1.779 1.00 0.57 C ATOM 763 O ILE B 17 1.944 -0.613 -1.202 1.00 0.61 O ATOM 764 CB ILE B 17 0.019 -3.132 -0.542 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.362 -3.789 -0.558 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.259 -2.427 0.784 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.393 -5.147 0.109 1.00 1.06 C ATOM 0 H ILE B 17 -0.465 -3.741 -2.910 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.512 -1.293 -1.541 1.00 0.57 H new ATOM 0 HB ILE B 17 0.772 -3.911 -0.659 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.074 -3.132 -0.059 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.694 -3.893 -1.591 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.159 -3.143 1.600 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.263 -2.003 0.794 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.473 -1.629 0.909 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.403 -5.553 0.060 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.706 -5.820 -0.404 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.092 -5.047 1.152 1.00 1.06 H new ATOM 779 N ALA B 18 2.429 -2.397 -2.491 1.00 0.53 N ATOM 780 CA ALA B 18 3.837 -2.054 -2.644 1.00 0.55 C ATOM 781 C ALA B 18 4.026 -0.957 -3.685 1.00 0.55 C ATOM 782 O ALA B 18 4.904 -0.105 -3.551 1.00 0.57 O ATOM 783 CB ALA B 18 4.636 -3.292 -3.026 1.00 0.58 C ATOM 0 H ALA B 18 2.150 -3.252 -2.973 1.00 0.53 H new ATOM 0 HA ALA B 18 4.202 -1.675 -1.689 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.687 -3.026 -3.138 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.534 -4.046 -2.246 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.260 -3.691 -3.968 1.00 0.58 H new ATOM 789 N ASP B 19 3.195 -0.982 -4.723 1.00 0.55 N ATOM 790 CA ASP B 19 3.270 0.013 -5.787 1.00 0.57 C ATOM 791 C ASP B 19 3.183 1.426 -5.219 1.00 0.55 C ATOM 792 O ASP B 19 3.945 2.312 -5.607 1.00 0.57 O ATOM 793 CB ASP B 19 2.151 -0.214 -6.807 1.00 0.61 C ATOM 794 CG ASP B 19 2.668 -0.266 -8.231 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.181 0.765 -8.715 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.563 -1.339 -8.861 1.00 1.58 O ATOM 0 H ASP B 19 2.462 -1.680 -4.850 1.00 0.55 H new ATOM 0 HA ASP B 19 4.233 -0.097 -6.287 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.636 -1.147 -6.576 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.416 0.586 -6.719 1.00 0.61 H new ATOM 801 N LEU B 20 2.250 1.629 -4.294 1.00 0.52 N ATOM 802 CA LEU B 20 2.064 2.933 -3.670 1.00 0.52 C ATOM 803 C LEU B 20 3.254 3.286 -2.786 1.00 0.50 C ATOM 804 O LEU B 20 3.821 4.374 -2.897 1.00 0.50 O ATOM 805 CB LEU B 20 0.778 2.951 -2.843 1.00 0.57 C ATOM 806 CG LEU B 20 -0.426 2.265 -3.491 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.695 2.585 -2.719 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.568 2.684 -4.947 1.00 0.62 C ATOM 0 H LEU B 20 1.611 0.907 -3.961 1.00 0.52 H new ATOM 0 HA LEU B 20 1.987 3.678 -4.462 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.976 2.472 -1.884 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.515 3.988 -2.633 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.263 1.188 -3.462 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.543 2.090 -3.192 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.595 2.232 -1.693 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.858 3.663 -2.718 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.431 2.184 -5.387 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.707 3.764 -5.003 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.332 2.405 -5.495 1.00 0.62 H new ATOM 820 N GLN B 21 3.626 2.362 -1.904 1.00 0.51 N ATOM 821 CA GLN B 21 4.749 2.578 -0.997 1.00 0.52 C ATOM 822 C GLN B 21 5.989 3.039 -1.756 1.00 0.51 C ATOM 823 O GLN B 21 6.808 3.793 -1.229 1.00 0.51 O ATOM 824 CB GLN B 21 5.059 1.295 -0.224 1.00 0.56 C ATOM 825 CG GLN B 21 5.566 1.540 1.188 1.00 0.88 C ATOM 826 CD GLN B 21 7.066 1.360 1.309 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.826 2.328 1.263 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.502 0.114 1.463 1.00 1.93 N ATOM 0 H GLN B 21 3.167 1.457 -1.798 1.00 0.51 H new ATOM 0 HA GLN B 21 4.467 3.362 -0.294 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.158 0.683 -0.176 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.805 0.721 -0.774 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.299 2.551 1.495 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.065 0.856 1.873 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.837 -0.659 1.496 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.502 -0.070 1.548 1.00 1.93 H new ATOM 837 N ALA B 22 6.120 2.584 -2.998 1.00 0.52 N ATOM 838 CA ALA B 22 7.259 2.953 -3.829 1.00 0.55 C ATOM 839 C ALA B 22 7.211 4.430 -4.196 1.00 0.54 C ATOM 840 O ALA B 22 8.196 5.153 -4.040 1.00 0.62 O ATOM 841 CB ALA B 22 7.297 2.095 -5.085 1.00 0.60 C ATOM 0 H ALA B 22 5.452 1.960 -3.450 1.00 0.52 H new ATOM 0 HA ALA B 22 8.169 2.776 -3.256 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.153 2.382 -5.696 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.386 1.045 -4.806 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.379 2.242 -5.654 1.00 0.60 H new ATOM 847 N LYS B 23 6.058 4.872 -4.683 1.00 0.54 N ATOM 848 CA LYS B 23 5.874 6.264 -5.075 1.00 0.55 C ATOM 849 C LYS B 23 6.072 7.197 -3.883 1.00 0.49 C ATOM 850 O LYS B 23 6.556 8.319 -4.034 1.00 0.55 O ATOM 851 CB LYS B 23 4.479 6.469 -5.669 1.00 0.59 C ATOM 852 CG LYS B 23 4.422 6.252 -7.173 1.00 0.69 C ATOM 853 CD LYS B 23 3.732 4.943 -7.523 1.00 0.76 C ATOM 854 CE LYS B 23 2.252 5.152 -7.800 1.00 0.96 C ATOM 855 NZ LYS B 23 1.445 3.952 -7.448 1.00 1.43 N ATOM 0 H LYS B 23 5.234 4.285 -4.816 1.00 0.54 H new ATOM 0 HA LYS B 23 6.623 6.503 -5.830 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.782 5.785 -5.185 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.142 7.480 -5.443 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.891 7.081 -7.641 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.433 6.251 -7.580 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.209 4.502 -8.398 1.00 0.76 H new ATOM 0 HD3 LYS B 23 3.854 4.235 -6.703 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.894 6.010 -7.231 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.110 5.388 -8.855 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.995 3.573 -8.305 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.064 3.227 -7.032 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.712 4.217 -6.760 1.00 1.43 H new ATOM 869 N ARG B 24 5.693 6.725 -2.701 1.00 0.45 N ATOM 870 CA ARG B 24 5.824 7.513 -1.480 1.00 0.47 C ATOM 871 C ARG B 24 7.293 7.784 -1.154 1.00 0.52 C ATOM 872 O ARG B 24 7.662 8.903 -0.801 1.00 0.60 O ATOM 873 CB ARG B 24 5.150 6.776 -0.315 1.00 0.55 C ATOM 874 CG ARG B 24 5.391 7.409 1.048 1.00 1.05 C ATOM 875 CD ARG B 24 5.193 8.912 1.002 1.00 1.09 C ATOM 876 NE ARG B 24 4.464 9.415 2.164 1.00 1.29 N ATOM 877 CZ ARG B 24 5.004 9.561 3.371 1.00 1.81 C ATOM 878 NH1 ARG B 24 6.266 9.216 3.589 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.276 10.055 4.365 1.00 2.12 N ATOM 0 H ARG B 24 5.291 5.798 -2.562 1.00 0.45 H new ATOM 0 HA ARG B 24 5.332 8.473 -1.634 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.076 6.734 -0.499 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.510 5.747 -0.294 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.710 6.973 1.779 1.00 1.05 H new ATOM 0 HG3 ARG B 24 6.404 7.184 1.382 1.00 1.05 H new ATOM 0 HD2 ARG B 24 6.165 9.402 0.947 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.651 9.176 0.094 1.00 1.09 H new ATOM 0 HE ARG B 24 3.484 9.669 2.043 1.00 1.29 H new ATOM 0 HH11 ARG B 24 6.829 8.836 2.828 1.00 2.28 H new ATOM 0 HH12 ARG B 24 6.673 9.331 4.517 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.305 10.322 4.202 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.688 10.168 5.291 1.00 2.12 H new ATOM 893 N THR B 25 8.124 6.753 -1.268 1.00 0.52 N ATOM 894 CA THR B 25 9.550 6.882 -0.979 1.00 0.60 C ATOM 895 C THR B 25 10.260 7.717 -2.038 1.00 0.61 C ATOM 896 O THR B 25 10.862 8.744 -1.726 1.00 0.67 O ATOM 897 CB THR B 25 10.200 5.503 -0.891 1.00 0.64 C ATOM 898 OG1 THR B 25 9.229 4.503 -0.642 1.00 0.70 O ATOM 899 CG2 THR B 25 11.251 5.405 0.193 1.00 0.75 C ATOM 0 H THR B 25 7.836 5.819 -1.558 1.00 0.52 H new ATOM 0 HA THR B 25 9.647 7.391 -0.020 1.00 0.60 H new ATOM 0 HB THR B 25 10.682 5.350 -1.857 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.667 3.628 -0.591 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.673 4.400 0.201 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.042 6.129 -0.001 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.796 5.616 1.161 1.00 0.75 H new ATOM 907 N ARG B 26 10.195 7.271 -3.293 1.00 0.61 N ATOM 908 CA ARG B 26 10.842 7.986 -4.389 1.00 0.68 C ATOM 909 C ARG B 26 10.516 9.474 -4.324 1.00 0.64 C ATOM 910 O ARG B 26 11.345 10.319 -4.664 1.00 0.71 O ATOM 911 CB ARG B 26 10.416 7.408 -5.740 1.00 0.72 C ATOM 912 CG ARG B 26 8.912 7.389 -5.953 1.00 0.67 C ATOM 913 CD ARG B 26 8.534 7.920 -7.327 1.00 1.10 C ATOM 914 NE ARG B 26 9.102 9.243 -7.578 1.00 1.56 N ATOM 915 CZ ARG B 26 9.231 9.776 -8.791 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.835 9.104 -9.865 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.757 10.985 -8.931 1.00 2.89 N ATOM 0 H ARG B 26 9.703 6.422 -3.573 1.00 0.61 H new ATOM 0 HA ARG B 26 11.920 7.861 -4.286 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.879 7.991 -6.536 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.798 6.391 -5.826 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.541 6.370 -5.841 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.427 7.991 -5.184 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.881 7.225 -8.092 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.448 7.970 -7.410 1.00 1.10 H new ATOM 0 HE ARG B 26 9.418 9.790 -6.777 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.429 8.174 -9.764 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.937 9.518 -10.792 1.00 2.60 H new ATOM 0 HH21 ARG B 26 10.063 11.506 -8.109 1.00 2.89 H new ATOM 0 HH22 ARG B 26 9.856 11.394 -9.860 1.00 2.89 H new ATOM 931 N LEU B 27 9.310 9.786 -3.864 1.00 0.57 N ATOM 932 CA LEU B 27 8.888 11.171 -3.730 1.00 0.55 C ATOM 933 C LEU B 27 9.657 11.836 -2.599 1.00 0.56 C ATOM 934 O LEU B 27 10.096 12.980 -2.718 1.00 0.61 O ATOM 935 CB LEU B 27 7.383 11.257 -3.466 1.00 0.51 C ATOM 936 CG LEU B 27 6.513 11.361 -4.720 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.056 11.066 -4.389 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.651 12.741 -5.348 1.00 1.34 C ATOM 0 H LEU B 27 8.611 9.100 -3.579 1.00 0.57 H new ATOM 0 HA LEU B 27 9.101 11.691 -4.664 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.077 10.376 -2.902 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.189 12.124 -2.834 1.00 0.51 H new ATOM 0 HG LEU B 27 6.856 10.618 -5.440 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.454 11.145 -5.294 1.00 1.38 H new ATOM 0 HD12 LEU B 27 4.972 10.057 -3.984 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.698 11.784 -3.651 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.026 12.799 -6.239 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.334 13.500 -4.632 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.692 12.913 -5.623 1.00 1.34 H new ATOM 950 N VAL B 28 9.836 11.099 -1.507 1.00 0.57 N ATOM 951 CA VAL B 28 10.572 11.606 -0.357 1.00 0.63 C ATOM 952 C VAL B 28 12.002 11.939 -0.752 1.00 0.73 C ATOM 953 O VAL B 28 12.492 13.038 -0.492 1.00 0.79 O ATOM 954 CB VAL B 28 10.595 10.583 0.790 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.266 11.174 2.023 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.186 10.107 1.115 1.00 0.63 C ATOM 0 H VAL B 28 9.481 10.149 -1.396 1.00 0.57 H new ATOM 0 HA VAL B 28 10.062 12.506 -0.014 1.00 0.63 H new ATOM 0 HB VAL B 28 11.177 9.720 0.468 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.272 10.434 2.824 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.291 11.455 1.780 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.716 12.057 2.349 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.225 9.384 1.929 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.574 10.958 1.415 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.748 9.638 0.234 1.00 0.63 H new ATOM 966 N GLN B 29 12.660 10.983 -1.399 1.00 0.80 N ATOM 967 CA GLN B 29 14.033 11.175 -1.852 1.00 0.92 C ATOM 968 C GLN B 29 14.134 12.456 -2.671 1.00 0.94 C ATOM 969 O GLN B 29 15.170 13.120 -2.687 1.00 1.02 O ATOM 970 CB GLN B 29 14.492 9.975 -2.685 1.00 1.05 C ATOM 971 CG GLN B 29 15.601 9.170 -2.028 1.00 1.34 C ATOM 972 CD GLN B 29 15.151 8.492 -0.749 1.00 1.63 C ATOM 973 OE1 GLN B 29 15.142 9.103 0.320 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.773 7.224 -0.850 1.00 1.99 N ATOM 0 H GLN B 29 12.266 10.069 -1.621 1.00 0.80 H new ATOM 0 HA GLN B 29 14.683 11.259 -0.981 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.639 9.322 -2.867 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.837 10.328 -3.657 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.960 8.415 -2.728 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.442 9.828 -1.809 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.796 6.756 -1.756 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.459 6.718 -0.022 1.00 1.99 H new ATOM 983 N GLN B 30 13.037 12.802 -3.339 1.00 0.93 N ATOM 984 CA GLN B 30 12.984 14.009 -4.148 1.00 1.05 C ATOM 985 C GLN B 30 12.997 15.246 -3.255 1.00 1.03 C ATOM 986 O GLN B 30 13.498 16.299 -3.647 1.00 1.16 O ATOM 987 CB GLN B 30 11.730 14.009 -5.023 1.00 1.14 C ATOM 988 CG GLN B 30 11.781 15.016 -6.160 1.00 1.56 C ATOM 989 CD GLN B 30 10.484 15.081 -6.942 1.00 1.85 C ATOM 990 OE1 GLN B 30 9.883 14.053 -7.254 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.044 16.292 -7.263 1.00 2.39 N ATOM 0 H GLN B 30 12.173 12.260 -3.334 1.00 0.93 H new ATOM 0 HA GLN B 30 13.862 14.031 -4.793 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.587 13.011 -5.439 1.00 1.14 H new ATOM 0 HB3 GLN B 30 10.862 14.222 -4.399 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.007 16.003 -5.756 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.595 14.754 -6.836 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.574 17.118 -6.984 1.00 2.39 H new ATOM 0 HE22 GLN B 30 9.176 16.397 -7.788 1.00 2.39 H new ATOM 1000 N HIS B 31 12.449 15.108 -2.048 1.00 0.92 N ATOM 1001 CA HIS B 31 12.411 16.222 -1.104 1.00 1.01 C ATOM 1002 C HIS B 31 12.711 15.746 0.317 1.00 1.11 C ATOM 1003 O HIS B 31 11.821 15.691 1.165 1.00 1.33 O ATOM 1004 CB HIS B 31 11.054 16.928 -1.147 1.00 1.26 C ATOM 1005 CG HIS B 31 9.907 16.059 -0.737 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.357 15.107 -1.563 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.202 16.005 0.418 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.361 14.507 -0.939 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.247 15.031 0.268 1.00 3.18 N ATOM 0 H HIS B 31 12.029 14.244 -1.704 1.00 0.92 H new ATOM 0 HA HIS B 31 13.182 16.933 -1.400 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.088 17.800 -0.494 1.00 1.26 H new ATOM 0 HB3 HIS B 31 10.877 17.294 -2.159 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.670 14.897 -2.511 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.362 16.615 1.295 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.743 13.720 -1.346 1.00 2.71 H new