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=-0.07) USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.014 (180deg=-0.161) USER MOD Single : A 15 HIS : no HD1:sc= -0.0791 X(o=-0.079,f=-0.41) USER MOD Single : A 21 GLN : amide:sc= -0.0244 X(o=-0.024,f=-0.25) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.405 USER MOD Single : B 8 GLN : amide:sc= -1.76! C(o=-1.8!,f=-1.6!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.38) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 83:sc= 0.086 USER MOD Single : B 29 GLN : amide:sc= -0.281 X(o=-0.28,f=0) USER MOD Single : B 30 GLN : amide:sc= -0.133 K(o=-0.13,f=-1.4!) USER MOD Single : B 31 HIS : no HE2:sc= -3.33 K(o=-3.3,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.021 16.919 -0.691 1.00 0.66 N ATOM 72 CA GLU A 7 5.634 16.388 0.611 1.00 0.63 C ATOM 73 C GLU A 7 4.133 16.120 0.673 1.00 0.59 C ATOM 74 O GLU A 7 3.689 15.156 1.295 1.00 0.56 O ATOM 75 CB GLU A 7 6.035 17.361 1.723 1.00 0.76 C ATOM 76 CG GLU A 7 5.660 16.878 3.116 1.00 0.78 C ATOM 77 CD GLU A 7 6.863 16.418 3.918 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.889 16.065 3.299 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.780 16.412 5.163 1.00 2.15 O ATOM 0 HA GLU A 7 6.157 15.443 0.755 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.112 17.524 1.681 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.559 18.325 1.541 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.157 17.683 3.652 1.00 0.78 H new ATOM 0 HG3 GLU A 7 4.948 16.057 3.032 1.00 0.78 H new ATOM 86 N GLN A 8 3.357 16.979 0.024 1.00 0.64 N ATOM 87 CA GLN A 8 1.907 16.829 0.006 1.00 0.64 C ATOM 88 C GLN A 8 1.497 15.702 -0.933 1.00 0.58 C ATOM 89 O GLN A 8 0.532 14.982 -0.675 1.00 0.60 O ATOM 90 CB GLN A 8 1.243 18.137 -0.428 1.00 0.74 C ATOM 91 CG GLN A 8 -0.276 18.071 -0.444 1.00 1.08 C ATOM 92 CD GLN A 8 -0.916 19.128 0.435 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.602 20.314 0.329 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.819 18.703 1.311 1.00 2.21 N ATOM 0 H GLN A 8 3.706 17.785 -0.495 1.00 0.64 H new ATOM 0 HA GLN A 8 1.576 16.581 1.015 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.557 18.935 0.245 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.598 18.402 -1.424 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.630 18.192 -1.468 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.596 17.084 -0.111 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.049 17.711 1.365 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.282 19.369 1.929 1.00 2.21 H new ATOM 103 N LYS A 9 2.240 15.553 -2.024 1.00 0.56 N ATOM 104 CA LYS A 9 1.961 14.514 -3.006 1.00 0.54 C ATOM 105 C LYS A 9 2.020 13.132 -2.365 1.00 0.47 C ATOM 106 O LYS A 9 1.189 12.267 -2.650 1.00 0.52 O ATOM 107 CB LYS A 9 2.954 14.597 -4.167 1.00 0.59 C ATOM 108 CG LYS A 9 2.437 15.395 -5.352 1.00 0.86 C ATOM 109 CD LYS A 9 3.485 15.506 -6.448 1.00 1.16 C ATOM 110 CE LYS A 9 3.361 14.375 -7.454 1.00 1.65 C ATOM 111 NZ LYS A 9 2.156 14.527 -8.317 1.00 2.42 N ATOM 0 H LYS A 9 3.042 16.141 -2.250 1.00 0.56 H new ATOM 0 HA LYS A 9 0.954 14.673 -3.391 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.880 15.049 -3.811 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.199 13.588 -4.498 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.541 14.918 -5.750 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.147 16.393 -5.022 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.378 16.463 -6.960 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.480 15.492 -6.004 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.254 14.346 -8.079 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.311 13.423 -6.925 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.252 13.922 -9.157 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.309 14.246 -7.783 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.064 15.520 -8.614 1.00 2.42 H new ATOM 125 N ILE A 10 3.005 12.926 -1.498 1.00 0.42 N ATOM 126 CA ILE A 10 3.159 11.643 -0.826 1.00 0.38 C ATOM 127 C ILE A 10 2.057 11.421 0.198 1.00 0.38 C ATOM 128 O ILE A 10 1.506 10.328 0.290 1.00 0.38 O ATOM 129 CB ILE A 10 4.519 11.506 -0.120 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.827 12.740 0.729 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.623 11.264 -1.135 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.029 12.566 1.631 1.00 0.95 C ATOM 0 H ILE A 10 3.703 13.625 -1.246 1.00 0.42 H new ATOM 0 HA ILE A 10 3.096 10.888 -1.610 1.00 0.38 H new ATOM 0 HB ILE A 10 4.467 10.646 0.548 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.997 13.592 0.070 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.956 12.978 1.339 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.578 11.170 -0.618 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.416 10.346 -1.686 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.668 12.102 -1.830 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.189 13.479 2.204 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.854 11.735 2.314 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.911 12.358 1.026 1.00 0.95 H new ATOM 144 N ASP A 11 1.729 12.460 0.963 1.00 0.41 N ATOM 145 CA ASP A 11 0.679 12.357 1.972 1.00 0.46 C ATOM 146 C ASP A 11 -0.557 11.700 1.374 1.00 0.46 C ATOM 147 O ASP A 11 -1.263 10.934 2.036 1.00 0.50 O ATOM 148 CB ASP A 11 0.327 13.742 2.519 1.00 0.54 C ATOM 149 CG ASP A 11 1.158 14.114 3.731 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.400 14.006 3.653 1.00 1.32 O ATOM 151 OD2 ASP A 11 0.568 14.514 4.756 1.00 1.48 O ATOM 0 H ASP A 11 2.172 13.377 0.904 1.00 0.41 H new ATOM 0 HA ASP A 11 1.044 11.741 2.794 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.476 14.487 1.737 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.730 13.767 2.785 1.00 0.54 H new ATOM 156 N ASP A 12 -0.793 11.987 0.100 1.00 0.46 N ATOM 157 CA ASP A 12 -1.926 11.415 -0.611 1.00 0.51 C ATOM 158 C ASP A 12 -1.710 9.923 -0.802 1.00 0.48 C ATOM 159 O ASP A 12 -2.575 9.108 -0.480 1.00 0.52 O ATOM 160 CB ASP A 12 -2.108 12.099 -1.967 1.00 0.56 C ATOM 161 CG ASP A 12 -3.074 13.266 -1.901 1.00 0.70 C ATOM 162 OD1 ASP A 12 -2.864 14.162 -1.056 1.00 1.28 O ATOM 163 OD2 ASP A 12 -4.040 13.283 -2.692 1.00 1.41 O ATOM 0 H ASP A 12 -0.214 12.612 -0.461 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.829 11.574 -0.022 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.141 12.451 -2.326 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.471 11.371 -2.692 1.00 0.56 H new ATOM 168 N ILE A 13 -0.536 9.570 -1.314 1.00 0.43 N ATOM 169 CA ILE A 13 -0.191 8.174 -1.533 1.00 0.44 C ATOM 170 C ILE A 13 -0.252 7.396 -0.225 1.00 0.44 C ATOM 171 O ILE A 13 -0.856 6.331 -0.157 1.00 0.47 O ATOM 172 CB ILE A 13 1.219 8.028 -2.143 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.354 8.903 -3.391 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.506 6.569 -2.479 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.708 8.798 -4.060 1.00 0.47 C ATOM 0 H ILE A 13 0.191 10.232 -1.584 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.919 7.769 -2.236 1.00 0.44 H new ATOM 0 HB ILE A 13 1.951 8.362 -1.407 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.581 8.622 -4.107 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.173 9.942 -3.117 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.504 6.484 -2.908 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.449 5.969 -1.571 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.770 6.210 -3.198 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.732 9.445 -4.937 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.485 9.107 -3.360 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.884 7.766 -4.365 1.00 0.47 H new ATOM 187 N ASP A 14 0.372 7.942 0.816 1.00 0.43 N ATOM 188 CA ASP A 14 0.388 7.306 2.131 1.00 0.47 C ATOM 189 C ASP A 14 -1.012 6.869 2.547 1.00 0.51 C ATOM 190 O ASP A 14 -1.183 5.850 3.218 1.00 0.55 O ATOM 191 CB ASP A 14 0.966 8.265 3.175 1.00 0.49 C ATOM 192 CG ASP A 14 1.866 7.562 4.172 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.339 6.447 3.863 1.00 1.29 O ATOM 194 OD2 ASP A 14 2.099 8.126 5.262 1.00 1.26 O ATOM 0 H ASP A 14 0.876 8.828 0.774 1.00 0.43 H new ATOM 0 HA ASP A 14 1.019 6.419 2.069 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.530 9.049 2.671 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.149 8.752 3.708 1.00 0.49 H new ATOM 199 N HIS A 15 -2.013 7.641 2.139 1.00 0.51 N ATOM 200 CA HIS A 15 -3.396 7.325 2.466 1.00 0.56 C ATOM 201 C HIS A 15 -3.885 6.157 1.622 1.00 0.57 C ATOM 202 O HIS A 15 -4.763 5.398 2.035 1.00 0.62 O ATOM 203 CB HIS A 15 -4.286 8.545 2.229 1.00 0.59 C ATOM 204 CG HIS A 15 -5.513 8.567 3.088 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.892 7.510 3.888 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.449 9.529 3.271 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.007 7.821 4.525 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.365 9.039 4.169 1.00 1.11 N ATOM 0 H HIS A 15 -1.892 8.487 1.583 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.448 7.046 3.518 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.706 9.449 2.415 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.585 8.568 1.181 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.471 10.500 2.799 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.536 7.185 5.220 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.189 9.537 4.506 1.00 1.11 H new ATOM 217 N GLU A 16 -3.309 6.021 0.434 1.00 0.54 N ATOM 218 CA GLU A 16 -3.681 4.950 -0.476 1.00 0.57 C ATOM 219 C GLU A 16 -2.904 3.677 -0.166 1.00 0.57 C ATOM 220 O GLU A 16 -3.423 2.572 -0.305 1.00 0.63 O ATOM 221 CB GLU A 16 -3.435 5.380 -1.923 1.00 0.56 C ATOM 222 CG GLU A 16 -3.886 6.803 -2.218 1.00 0.57 C ATOM 223 CD GLU A 16 -3.271 7.357 -3.487 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.359 6.681 -4.534 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.702 8.468 -3.436 1.00 2.07 O ATOM 0 H GLU A 16 -2.581 6.641 0.080 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.742 4.741 -0.342 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.371 5.291 -2.144 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.958 4.696 -2.591 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.972 6.825 -2.305 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.620 7.446 -1.379 1.00 0.57 H new ATOM 232 N ILE A 17 -1.657 3.842 0.259 1.00 0.54 N ATOM 233 CA ILE A 17 -0.801 2.712 0.595 1.00 0.57 C ATOM 234 C ILE A 17 -1.370 1.939 1.778 1.00 0.59 C ATOM 235 O ILE A 17 -1.202 0.723 1.882 1.00 0.62 O ATOM 236 CB ILE A 17 0.628 3.174 0.942 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.166 4.106 -0.144 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.546 1.974 1.119 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.193 5.095 0.362 1.00 0.94 C ATOM 0 H ILE A 17 -1.215 4.753 0.379 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.762 2.066 -0.282 1.00 0.57 H new ATOM 0 HB ILE A 17 0.596 3.724 1.883 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.611 3.506 -0.938 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.334 4.653 -0.587 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.551 2.318 1.364 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.171 1.345 1.926 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.575 1.398 0.194 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.530 5.723 -0.462 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.746 5.720 1.135 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.044 4.555 0.778 1.00 0.94 H new ATOM 251 N ALA A 18 -2.041 2.659 2.671 1.00 0.58 N ATOM 252 CA ALA A 18 -2.638 2.055 3.855 1.00 0.61 C ATOM 253 C ALA A 18 -3.972 1.395 3.528 1.00 0.62 C ATOM 254 O ALA A 18 -4.287 0.321 4.041 1.00 0.66 O ATOM 255 CB ALA A 18 -2.818 3.104 4.943 1.00 0.65 C ATOM 0 H ALA A 18 -2.185 3.666 2.596 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.963 1.279 4.216 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.265 2.642 5.823 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.848 3.525 5.207 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.471 3.898 4.579 1.00 0.65 H new ATOM 261 N ASP A 19 -4.756 2.043 2.670 1.00 0.61 N ATOM 262 CA ASP A 19 -6.059 1.515 2.276 1.00 0.64 C ATOM 263 C ASP A 19 -5.937 0.086 1.755 1.00 0.61 C ATOM 264 O ASP A 19 -6.745 -0.780 2.093 1.00 0.66 O ATOM 265 CB ASP A 19 -6.691 2.409 1.208 1.00 0.66 C ATOM 266 CG ASP A 19 -8.191 2.217 1.107 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.875 2.324 2.147 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.684 1.960 -0.012 1.00 1.64 O ATOM 0 H ASP A 19 -4.512 2.933 2.235 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.700 1.504 3.158 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.476 3.453 1.438 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.234 2.195 0.242 1.00 0.66 H new ATOM 273 N LEU A 20 -4.923 -0.152 0.930 1.00 0.56 N ATOM 274 CA LEU A 20 -4.696 -1.476 0.362 1.00 0.54 C ATOM 275 C LEU A 20 -4.236 -2.460 1.431 1.00 0.52 C ATOM 276 O LEU A 20 -4.828 -3.526 1.604 1.00 0.50 O ATOM 277 CB LEU A 20 -3.659 -1.404 -0.760 1.00 0.58 C ATOM 278 CG LEU A 20 -3.846 -0.255 -1.752 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.957 -0.455 -2.967 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.304 -0.135 -2.173 1.00 0.62 C ATOM 0 H LEU A 20 -4.246 0.554 0.640 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.642 -1.831 -0.048 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.669 -1.318 -0.312 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.679 -2.344 -1.311 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.557 0.673 -1.258 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.102 0.371 -3.664 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.914 -0.487 -2.653 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.217 -1.393 -3.458 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.412 0.689 -2.879 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.623 -1.063 -2.647 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.922 0.055 -1.295 1.00 0.62 H new ATOM 292 N GLN A 21 -3.171 -2.100 2.143 1.00 0.54 N ATOM 293 CA GLN A 21 -2.625 -2.955 3.192 1.00 0.55 C ATOM 294 C GLN A 21 -3.711 -3.387 4.173 1.00 0.53 C ATOM 295 O GLN A 21 -3.681 -4.501 4.696 1.00 0.53 O ATOM 296 CB GLN A 21 -1.507 -2.226 3.940 1.00 0.60 C ATOM 297 CG GLN A 21 -0.739 -3.117 4.902 1.00 0.87 C ATOM 298 CD GLN A 21 -0.206 -2.356 6.101 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.941 -1.626 6.765 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.081 -2.524 6.383 1.00 1.74 N ATOM 0 H GLN A 21 -2.669 -1.222 2.012 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.218 -3.848 2.719 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.811 -1.803 3.215 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.936 -1.391 4.494 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.390 -3.920 5.246 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.092 -3.584 4.374 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.654 -3.139 5.805 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.497 -2.038 7.177 1.00 1.74 H new ATOM 309 N ALA A 22 -4.669 -2.501 4.417 1.00 0.55 N ATOM 310 CA ALA A 22 -5.764 -2.793 5.334 1.00 0.57 C ATOM 311 C ALA A 22 -6.734 -3.802 4.727 1.00 0.55 C ATOM 312 O ALA A 22 -7.362 -4.582 5.442 1.00 0.65 O ATOM 313 CB ALA A 22 -6.497 -1.513 5.706 1.00 0.65 C ATOM 0 H ALA A 22 -4.710 -1.574 3.993 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.341 -3.232 6.237 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.312 -1.746 6.391 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.804 -0.824 6.188 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.901 -1.050 4.806 1.00 0.65 H new ATOM 319 N LYS A 23 -6.852 -3.778 3.404 1.00 0.53 N ATOM 320 CA LYS A 23 -7.748 -4.690 2.700 1.00 0.55 C ATOM 321 C LYS A 23 -7.207 -6.117 2.719 1.00 0.50 C ATOM 322 O LYS A 23 -7.971 -7.078 2.805 1.00 0.57 O ATOM 323 CB LYS A 23 -7.951 -4.222 1.256 1.00 0.61 C ATOM 324 CG LYS A 23 -9.396 -3.899 0.919 1.00 0.70 C ATOM 325 CD LYS A 23 -9.760 -2.480 1.326 1.00 0.79 C ATOM 326 CE LYS A 23 -9.709 -1.529 0.142 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.810 -0.527 0.185 1.00 1.53 N ATOM 0 H LYS A 23 -6.339 -3.138 2.797 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.709 -4.685 3.215 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.339 -3.337 1.080 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.593 -4.997 0.578 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.558 -4.024 -0.152 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -10.055 -4.604 1.425 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.760 -2.470 1.759 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.074 -2.135 2.100 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.749 -1.013 0.132 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.774 -2.099 -0.785 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.739 0.102 -0.640 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.727 -1.018 0.168 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.734 0.035 1.057 1.00 1.53 H new ATOM 341 N ARG A 24 -5.887 -6.249 2.631 1.00 0.46 N ATOM 342 CA ARG A 24 -5.249 -7.561 2.633 1.00 0.50 C ATOM 343 C ARG A 24 -5.382 -8.239 3.994 1.00 0.52 C ATOM 344 O ARG A 24 -5.710 -9.422 4.079 1.00 0.60 O ATOM 345 CB ARG A 24 -3.770 -7.430 2.262 1.00 0.61 C ATOM 346 CG ARG A 24 -3.450 -7.924 0.861 1.00 1.15 C ATOM 347 CD ARG A 24 -2.018 -8.427 0.759 1.00 1.41 C ATOM 348 NE ARG A 24 -1.953 -9.799 0.258 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.008 -10.673 0.599 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.034 -10.325 1.433 1.00 2.89 N ATOM 351 NH2 ARG A 24 -1.033 -11.901 0.100 1.00 2.74 N ATOM 0 H ARG A 24 -5.239 -5.465 2.558 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.755 -8.180 1.892 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.474 -6.384 2.346 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.172 -7.990 2.981 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -4.138 -8.725 0.591 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.605 -7.116 0.145 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.450 -7.772 0.098 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.545 -8.377 1.740 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.676 -10.106 -0.393 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.005 -9.381 1.818 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.685 -11.002 1.688 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.775 -12.175 -0.544 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.310 -12.572 0.360 1.00 2.74 H new ATOM 365 N THR A 25 -5.118 -7.484 5.056 1.00 0.53 N ATOM 366 CA THR A 25 -5.199 -8.014 6.412 1.00 0.60 C ATOM 367 C THR A 25 -6.604 -8.504 6.728 1.00 0.59 C ATOM 368 O THR A 25 -6.799 -9.657 7.113 1.00 0.67 O ATOM 369 CB THR A 25 -4.793 -6.945 7.424 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.017 -5.934 6.805 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.994 -7.492 8.586 1.00 0.81 C ATOM 0 H THR A 25 -4.846 -6.502 5.003 1.00 0.53 H new ATOM 0 HA THR A 25 -4.513 -8.858 6.480 1.00 0.60 H new ATOM 0 HB THR A 25 -5.730 -6.542 7.807 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.769 -5.259 7.470 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.739 -6.680 9.266 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.587 -8.237 9.117 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.080 -7.954 8.213 1.00 0.81 H new ATOM 379 N ARG A 26 -7.584 -7.620 6.565 1.00 0.56 N ATOM 380 CA ARG A 26 -8.975 -7.964 6.836 1.00 0.61 C ATOM 381 C ARG A 26 -9.344 -9.272 6.147 1.00 0.58 C ATOM 382 O ARG A 26 -10.000 -10.137 6.731 1.00 0.65 O ATOM 383 CB ARG A 26 -9.903 -6.841 6.371 1.00 0.64 C ATOM 384 CG ARG A 26 -9.804 -6.539 4.885 1.00 0.59 C ATOM 385 CD ARG A 26 -10.825 -5.497 4.460 1.00 1.02 C ATOM 386 NE ARG A 26 -12.190 -6.014 4.516 1.00 1.36 N ATOM 387 CZ ARG A 26 -13.275 -5.244 4.551 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.159 -3.922 4.536 1.00 2.38 N ATOM 389 NH2 ARG A 26 -14.480 -5.796 4.601 1.00 2.54 N ATOM 0 H ARG A 26 -7.440 -6.662 6.247 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.095 -8.092 7.912 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.932 -7.110 6.610 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.672 -5.936 6.932 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.801 -6.184 4.651 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.959 -7.455 4.315 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.742 -4.623 5.106 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.604 -5.166 3.445 1.00 1.02 H new ATOM 0 HE ARG A 26 -12.319 -7.026 4.529 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.235 -3.492 4.497 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.994 -3.336 4.563 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.576 -6.811 4.613 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -15.311 -5.205 4.628 1.00 2.54 H new ATOM 403 N LEU A 27 -8.897 -9.416 4.906 1.00 0.51 N ATOM 404 CA LEU A 27 -9.162 -10.623 4.142 1.00 0.51 C ATOM 405 C LEU A 27 -8.472 -11.817 4.791 1.00 0.53 C ATOM 406 O LEU A 27 -9.032 -12.909 4.850 1.00 0.59 O ATOM 407 CB LEU A 27 -8.686 -10.460 2.697 1.00 0.47 C ATOM 408 CG LEU A 27 -9.782 -10.094 1.693 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.846 -8.586 1.500 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.542 -10.793 0.363 1.00 1.35 C ATOM 0 H LEU A 27 -8.350 -8.712 4.410 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.238 -10.798 4.134 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.916 -9.689 2.669 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.217 -11.391 2.377 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.740 -10.431 2.090 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.631 -8.344 0.783 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.065 -8.106 2.454 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.888 -8.226 1.125 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.331 -10.521 -0.338 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.577 -10.487 -0.040 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.546 -11.873 0.513 1.00 1.35 H new ATOM 599 N GLU B 7 -7.523 -16.161 -0.464 1.00 0.60 N ATOM 600 CA GLU B 7 -6.083 -15.997 -0.565 1.00 0.59 C ATOM 601 C GLU B 7 -5.706 -15.447 -1.941 1.00 0.57 C ATOM 602 O GLU B 7 -4.668 -14.808 -2.106 1.00 0.53 O ATOM 603 CB GLU B 7 -5.398 -17.345 -0.320 1.00 0.75 C ATOM 604 CG GLU B 7 -4.388 -17.315 0.813 1.00 0.78 C ATOM 605 CD GLU B 7 -3.658 -18.634 0.979 1.00 1.29 C ATOM 606 OE1 GLU B 7 -4.298 -19.615 1.413 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.447 -18.685 0.676 1.00 1.93 O ATOM 0 HA GLU B 7 -5.748 -15.285 0.189 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.158 -18.095 -0.099 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.896 -17.660 -1.235 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -3.662 -16.523 0.627 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -4.899 -17.067 1.744 1.00 0.78 H new ATOM 614 N GLN B 8 -6.570 -15.696 -2.922 1.00 0.64 N ATOM 615 CA GLN B 8 -6.351 -15.224 -4.282 1.00 0.69 C ATOM 616 C GLN B 8 -6.629 -13.729 -4.378 1.00 0.63 C ATOM 617 O GLN B 8 -5.838 -12.969 -4.936 1.00 0.67 O ATOM 618 CB GLN B 8 -7.262 -15.984 -5.249 1.00 0.82 C ATOM 619 CG GLN B 8 -7.174 -15.501 -6.688 1.00 1.18 C ATOM 620 CD GLN B 8 -8.040 -14.283 -6.948 1.00 1.54 C ATOM 621 OE1 GLN B 8 -9.263 -14.337 -6.817 1.00 2.16 O ATOM 622 NE2 GLN B 8 -7.408 -13.176 -7.320 1.00 2.22 N ATOM 0 H GLN B 8 -7.433 -16.226 -2.797 1.00 0.64 H new ATOM 0 HA GLN B 8 -5.310 -15.404 -4.550 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -7.007 -17.043 -5.216 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -8.293 -15.893 -4.908 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.137 -15.262 -6.925 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -7.476 -16.307 -7.357 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.393 -13.176 -7.416 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -7.938 -12.325 -7.510 1.00 2.22 H new ATOM 631 N LYS B 9 -7.767 -13.319 -3.829 1.00 0.57 N ATOM 632 CA LYS B 9 -8.171 -11.920 -3.848 1.00 0.58 C ATOM 633 C LYS B 9 -7.120 -11.034 -3.189 1.00 0.50 C ATOM 634 O LYS B 9 -6.878 -9.911 -3.632 1.00 0.59 O ATOM 635 CB LYS B 9 -9.517 -11.747 -3.141 1.00 0.64 C ATOM 636 CG LYS B 9 -10.707 -11.773 -4.086 1.00 1.01 C ATOM 637 CD LYS B 9 -12.011 -11.508 -3.349 1.00 1.26 C ATOM 638 CE LYS B 9 -12.775 -12.796 -3.088 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.772 -12.639 -1.994 1.00 2.37 N ATOM 0 H LYS B 9 -8.428 -13.940 -3.363 1.00 0.57 H new ATOM 0 HA LYS B 9 -8.271 -11.614 -4.889 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.634 -12.539 -2.401 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.515 -10.801 -2.599 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -10.570 -11.024 -4.866 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.758 -12.743 -4.581 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.800 -11.010 -2.402 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -12.630 -10.829 -3.935 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -13.284 -13.108 -4.000 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.073 -13.588 -2.828 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -14.271 -13.539 -1.847 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.285 -12.367 -1.117 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -14.458 -11.901 -2.252 1.00 2.37 H new ATOM 653 N ILE B 10 -6.500 -11.539 -2.127 1.00 0.41 N ATOM 654 CA ILE B 10 -5.481 -10.775 -1.420 1.00 0.38 C ATOM 655 C ILE B 10 -4.206 -10.655 -2.240 1.00 0.36 C ATOM 656 O ILE B 10 -3.611 -9.582 -2.315 1.00 0.37 O ATOM 657 CB ILE B 10 -5.131 -11.387 -0.054 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.812 -12.876 -0.179 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.261 -11.162 0.937 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.221 -13.469 1.081 1.00 1.11 C ATOM 0 H ILE B 10 -6.684 -12.465 -1.741 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.911 -9.786 -1.261 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.238 -10.885 0.319 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.724 -13.416 -0.433 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.114 -13.023 -1.003 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.995 -11.602 1.898 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.428 -10.092 1.062 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.172 -11.630 0.563 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.018 -14.528 0.924 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.292 -12.954 1.324 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.927 -13.353 1.904 1.00 1.11 H new ATOM 672 N ASP B 11 -3.785 -11.756 -2.859 1.00 0.39 N ATOM 673 CA ASP B 11 -2.574 -11.749 -3.675 1.00 0.47 C ATOM 674 C ASP B 11 -2.612 -10.582 -4.653 1.00 0.48 C ATOM 675 O ASP B 11 -1.587 -9.963 -4.956 1.00 0.52 O ATOM 676 CB ASP B 11 -2.435 -13.069 -4.436 1.00 0.58 C ATOM 677 CG ASP B 11 -0.987 -13.460 -4.655 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.175 -13.278 -3.724 1.00 1.51 O ATOM 679 OD2 ASP B 11 -0.665 -13.951 -5.758 1.00 1.45 O ATOM 0 H ASP B 11 -4.260 -12.657 -2.812 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.711 -11.634 -3.019 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.942 -13.859 -3.883 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -2.935 -12.984 -5.401 1.00 0.58 H new ATOM 684 N ASP B 12 -3.812 -10.274 -5.122 1.00 0.48 N ATOM 685 CA ASP B 12 -4.005 -9.169 -6.048 1.00 0.53 C ATOM 686 C ASP B 12 -3.722 -7.856 -5.340 1.00 0.49 C ATOM 687 O ASP B 12 -2.982 -7.008 -5.839 1.00 0.54 O ATOM 688 CB ASP B 12 -5.432 -9.174 -6.602 1.00 0.60 C ATOM 689 CG ASP B 12 -5.492 -8.732 -8.051 1.00 0.75 C ATOM 690 OD1 ASP B 12 -5.545 -7.509 -8.297 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.486 -9.610 -8.939 1.00 1.44 O ATOM 0 H ASP B 12 -4.666 -10.774 -4.876 1.00 0.48 H new ATOM 0 HA ASP B 12 -3.314 -9.284 -6.883 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.849 -10.177 -6.514 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -6.055 -8.515 -5.998 1.00 0.60 H new ATOM 696 N ILE B 13 -4.305 -7.707 -4.158 1.00 0.43 N ATOM 697 CA ILE B 13 -4.110 -6.510 -3.359 1.00 0.44 C ATOM 698 C ILE B 13 -2.635 -6.330 -3.025 1.00 0.42 C ATOM 699 O ILE B 13 -2.088 -5.244 -3.174 1.00 0.45 O ATOM 700 CB ILE B 13 -4.922 -6.566 -2.051 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.384 -6.904 -2.349 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.815 -5.244 -1.302 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.280 -6.865 -1.127 1.00 0.50 C ATOM 0 H ILE B 13 -4.918 -8.403 -3.733 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.460 -5.664 -3.950 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.510 -7.351 -1.417 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.766 -6.203 -3.091 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.434 -7.898 -2.794 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.394 -5.300 -0.380 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.770 -5.045 -1.063 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.204 -4.440 -1.926 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.301 -7.115 -1.416 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.924 -7.586 -0.392 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.260 -5.865 -0.693 1.00 0.50 H new ATOM 715 N ASP B 14 -1.993 -7.409 -2.580 1.00 0.40 N ATOM 716 CA ASP B 14 -0.575 -7.374 -2.228 1.00 0.43 C ATOM 717 C ASP B 14 0.244 -6.698 -3.319 1.00 0.46 C ATOM 718 O ASP B 14 1.228 -6.012 -3.038 1.00 0.48 O ATOM 719 CB ASP B 14 -0.054 -8.792 -1.989 1.00 0.44 C ATOM 720 CG ASP B 14 0.913 -8.866 -0.824 1.00 0.51 C ATOM 721 OD1 ASP B 14 0.882 -7.956 0.032 1.00 1.32 O ATOM 722 OD2 ASP B 14 1.700 -9.834 -0.766 1.00 1.13 O ATOM 0 H ASP B 14 -2.434 -8.320 -2.455 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.470 -6.794 -1.311 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.896 -9.458 -1.801 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.441 -9.151 -2.891 1.00 0.44 H new ATOM 727 N HIS B 15 -0.171 -6.888 -4.567 1.00 0.47 N ATOM 728 CA HIS B 15 0.525 -6.288 -5.696 1.00 0.52 C ATOM 729 C HIS B 15 0.228 -4.798 -5.770 1.00 0.53 C ATOM 730 O HIS B 15 1.047 -4.010 -6.247 1.00 0.56 O ATOM 731 CB HIS B 15 0.102 -6.967 -6.999 1.00 0.56 C ATOM 732 CG HIS B 15 1.173 -6.977 -8.044 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.363 -6.292 -7.909 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.231 -7.595 -9.247 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.105 -6.488 -8.985 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.441 -7.275 -9.811 1.00 1.19 N ATOM 0 H HIS B 15 -0.983 -7.451 -4.820 1.00 0.47 H new ATOM 0 HA HIS B 15 1.597 -6.427 -5.555 1.00 0.52 H new ATOM 0 HB2 HIS B 15 -0.194 -7.994 -6.784 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.776 -6.458 -7.396 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.468 -8.223 -9.682 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.087 -6.075 -9.159 1.00 1.12 H new ATOM 0 HE2 HIS B 15 2.773 -7.594 -10.721 1.00 1.19 H new ATOM 745 N GLU B 16 -0.952 -4.417 -5.296 1.00 0.52 N ATOM 746 CA GLU B 16 -1.364 -3.023 -5.310 1.00 0.56 C ATOM 747 C GLU B 16 -0.826 -2.279 -4.093 1.00 0.57 C ATOM 748 O GLU B 16 -0.499 -1.097 -4.171 1.00 0.64 O ATOM 749 CB GLU B 16 -2.889 -2.923 -5.354 1.00 0.58 C ATOM 750 CG GLU B 16 -3.535 -3.909 -6.314 1.00 0.59 C ATOM 751 CD GLU B 16 -5.022 -4.076 -6.066 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.724 -3.049 -5.955 1.00 1.99 O ATOM 753 OE2 GLU B 16 -5.483 -5.234 -5.983 1.00 2.03 O ATOM 0 H GLU B 16 -1.640 -5.056 -4.897 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.950 -2.558 -6.204 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.285 -3.091 -4.352 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.170 -1.910 -5.642 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -3.377 -3.570 -7.338 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.044 -4.877 -6.219 1.00 0.59 H new ATOM 760 N ILE B 17 -0.731 -2.983 -2.972 1.00 0.53 N ATOM 761 CA ILE B 17 -0.231 -2.398 -1.734 1.00 0.57 C ATOM 762 C ILE B 17 1.230 -1.993 -1.881 1.00 0.57 C ATOM 763 O ILE B 17 1.684 -1.022 -1.275 1.00 0.61 O ATOM 764 CB ILE B 17 -0.359 -3.384 -0.557 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.774 -3.959 -0.494 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.006 -2.696 0.754 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.838 -5.333 0.131 1.00 1.06 C ATOM 0 H ILE B 17 -0.995 -3.965 -2.895 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.837 -1.516 -1.527 1.00 0.57 H new ATOM 0 HB ILE B 17 0.341 -4.204 -0.716 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.409 -3.280 0.075 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.183 -4.008 -1.503 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.102 -3.407 1.575 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.020 -2.330 0.708 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.683 -1.858 0.919 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.871 -5.679 0.143 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.230 -6.026 -0.450 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.459 -5.286 1.152 1.00 1.06 H new ATOM 779 N ALA B 18 1.962 -2.753 -2.690 1.00 0.53 N ATOM 780 CA ALA B 18 3.377 -2.489 -2.921 1.00 0.55 C ATOM 781 C ALA B 18 3.573 -1.354 -3.921 1.00 0.55 C ATOM 782 O ALA B 18 4.469 -0.525 -3.764 1.00 0.57 O ATOM 783 CB ALA B 18 4.071 -3.752 -3.410 1.00 0.58 C ATOM 0 H ALA B 18 1.597 -3.559 -3.198 1.00 0.53 H new ATOM 0 HA ALA B 18 3.823 -2.181 -1.975 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.127 -3.544 -3.580 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.971 -4.536 -2.659 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.612 -4.082 -4.342 1.00 0.58 H new ATOM 789 N ASP B 19 2.733 -1.323 -4.952 1.00 0.55 N ATOM 790 CA ASP B 19 2.820 -0.288 -5.977 1.00 0.57 C ATOM 791 C ASP B 19 2.778 1.107 -5.357 1.00 0.55 C ATOM 792 O ASP B 19 3.553 1.988 -5.732 1.00 0.57 O ATOM 793 CB ASP B 19 1.681 -0.443 -6.986 1.00 0.61 C ATOM 794 CG ASP B 19 2.118 -0.134 -8.404 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.080 0.645 -8.573 1.00 1.57 O ATOM 796 OD2 ASP B 19 1.500 -0.672 -9.347 1.00 1.58 O ATOM 0 H ASP B 19 1.986 -2.001 -5.099 1.00 0.55 H new ATOM 0 HA ASP B 19 3.774 -0.406 -6.491 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.296 -1.462 -6.941 1.00 0.61 H new ATOM 0 HB3 ASP B 19 0.861 0.220 -6.709 1.00 0.61 H new ATOM 801 N LEU B 20 1.869 1.299 -4.408 1.00 0.52 N ATOM 802 CA LEU B 20 1.727 2.588 -3.738 1.00 0.52 C ATOM 803 C LEU B 20 2.943 2.896 -2.874 1.00 0.50 C ATOM 804 O LEU B 20 3.549 3.961 -2.995 1.00 0.50 O ATOM 805 CB LEU B 20 0.460 2.607 -2.881 1.00 0.57 C ATOM 806 CG LEU B 20 -0.790 2.032 -3.548 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.025 2.358 -2.725 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.939 2.563 -4.967 1.00 0.62 C ATOM 0 H LEU B 20 1.220 0.581 -4.085 1.00 0.52 H new ATOM 0 HA LEU B 20 1.650 3.357 -4.507 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.652 2.048 -1.965 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.254 3.637 -2.589 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.683 0.949 -3.601 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.907 1.942 -3.212 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.923 1.926 -1.729 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.132 3.440 -2.642 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.835 2.140 -5.421 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.023 3.649 -4.942 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.066 2.280 -5.555 1.00 0.62 H new ATOM 820 N GLN B 21 3.293 1.960 -1.996 1.00 0.51 N ATOM 821 CA GLN B 21 4.436 2.134 -1.104 1.00 0.52 C ATOM 822 C GLN B 21 5.682 2.556 -1.879 1.00 0.51 C ATOM 823 O GLN B 21 6.524 3.292 -1.364 1.00 0.51 O ATOM 824 CB GLN B 21 4.712 0.838 -0.338 1.00 0.56 C ATOM 825 CG GLN B 21 5.157 1.064 1.097 1.00 0.88 C ATOM 826 CD GLN B 21 5.648 -0.208 1.761 1.00 1.31 C ATOM 827 OE1 GLN B 21 6.724 -0.713 1.441 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.860 -0.731 2.692 1.00 1.93 N ATOM 0 H GLN B 21 2.802 1.073 -1.883 1.00 0.51 H new ATOM 0 HA GLN B 21 4.191 2.925 -0.395 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.810 0.226 -0.338 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.481 0.272 -0.863 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.952 1.809 1.114 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.326 1.472 1.672 1.00 0.88 H new ATOM 0 HE21 GLN B 21 3.976 -0.278 2.925 1.00 1.93 H new ATOM 0 HE22 GLN B 21 5.138 -1.586 3.174 1.00 1.93 H new ATOM 837 N ALA B 22 5.791 2.087 -3.116 1.00 0.52 N ATOM 838 CA ALA B 22 6.934 2.419 -3.959 1.00 0.55 C ATOM 839 C ALA B 22 6.865 3.866 -4.431 1.00 0.54 C ATOM 840 O ALA B 22 7.891 4.531 -4.578 1.00 0.62 O ATOM 841 CB ALA B 22 7.002 1.475 -5.151 1.00 0.60 C ATOM 0 H ALA B 22 5.103 1.477 -3.558 1.00 0.52 H new ATOM 0 HA ALA B 22 7.840 2.301 -3.364 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.860 1.734 -5.772 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.107 0.449 -4.797 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.088 1.565 -5.739 1.00 0.60 H new ATOM 847 N LYS B 23 5.651 4.349 -4.668 1.00 0.54 N ATOM 848 CA LYS B 23 5.447 5.720 -5.124 1.00 0.55 C ATOM 849 C LYS B 23 5.779 6.721 -4.021 1.00 0.49 C ATOM 850 O LYS B 23 6.294 7.806 -4.289 1.00 0.55 O ATOM 851 CB LYS B 23 4.003 5.915 -5.588 1.00 0.59 C ATOM 852 CG LYS B 23 3.788 5.595 -7.059 1.00 0.69 C ATOM 853 CD LYS B 23 2.547 4.743 -7.271 1.00 0.76 C ATOM 854 CE LYS B 23 1.275 5.551 -7.071 1.00 0.96 C ATOM 855 NZ LYS B 23 0.079 4.849 -7.614 1.00 1.43 N ATOM 0 H LYS B 23 4.792 3.812 -4.552 1.00 0.54 H new ATOM 0 HA LYS B 23 6.120 5.899 -5.963 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.349 5.283 -4.988 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.707 6.947 -5.402 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.694 6.523 -7.624 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.661 5.071 -7.449 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.559 4.325 -8.278 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.558 3.903 -6.577 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.131 5.744 -6.008 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.380 6.520 -7.559 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 -0.767 5.433 -7.458 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.205 4.687 -8.634 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 -0.037 3.936 -7.130 1.00 1.43 H new ATOM 869 N ARG B 24 5.476 6.352 -2.781 1.00 0.45 N ATOM 870 CA ARG B 24 5.739 7.220 -1.638 1.00 0.47 C ATOM 871 C ARG B 24 7.237 7.354 -1.382 1.00 0.52 C ATOM 872 O ARG B 24 7.739 8.451 -1.139 1.00 0.60 O ATOM 873 CB ARG B 24 5.043 6.674 -0.390 1.00 0.55 C ATOM 874 CG ARG B 24 5.270 7.519 0.853 1.00 1.05 C ATOM 875 CD ARG B 24 3.996 7.666 1.671 1.00 1.09 C ATOM 876 NE ARG B 24 3.819 9.028 2.167 1.00 1.29 N ATOM 877 CZ ARG B 24 4.447 9.516 3.234 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.295 8.760 3.918 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.228 10.767 3.616 1.00 2.12 N ATOM 0 H ARG B 24 5.048 5.458 -2.541 1.00 0.45 H new ATOM 0 HA ARG B 24 5.342 8.209 -1.867 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.972 6.606 -0.582 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.398 5.661 -0.200 1.00 0.55 H new ATOM 0 HG2 ARG B 24 6.047 7.063 1.467 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.632 8.505 0.562 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.138 7.389 1.059 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.024 6.974 2.513 1.00 1.09 H new ATOM 0 HE ARG B 24 3.176 9.641 1.666 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.469 7.798 3.627 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.773 9.141 4.735 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.579 11.354 3.092 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.709 11.142 4.434 1.00 2.12 H new ATOM 893 N THR B 25 7.945 6.231 -1.432 1.00 0.52 N ATOM 894 CA THR B 25 9.385 6.223 -1.200 1.00 0.60 C ATOM 895 C THR B 25 10.118 7.058 -2.244 1.00 0.61 C ATOM 896 O THR B 25 10.896 7.951 -1.905 1.00 0.67 O ATOM 897 CB THR B 25 9.919 4.794 -1.223 1.00 0.64 C ATOM 898 OG1 THR B 25 8.892 3.867 -0.919 1.00 0.70 O ATOM 899 CG2 THR B 25 11.053 4.562 -0.249 1.00 0.75 C ATOM 0 H THR B 25 7.545 5.314 -1.631 1.00 0.52 H new ATOM 0 HA THR B 25 9.564 6.661 -0.218 1.00 0.60 H new ATOM 0 HB THR B 25 10.296 4.645 -2.235 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.378 3.671 -1.730 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.385 3.526 -0.317 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.883 5.226 -0.492 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.709 4.767 0.765 1.00 0.75 H new ATOM 907 N ARG B 26 9.868 6.760 -3.517 1.00 0.61 N ATOM 908 CA ARG B 26 10.510 7.482 -4.610 1.00 0.68 C ATOM 909 C ARG B 26 10.367 8.986 -4.416 1.00 0.64 C ATOM 910 O ARG B 26 11.321 9.744 -4.601 1.00 0.71 O ATOM 911 CB ARG B 26 9.904 7.064 -5.952 1.00 0.72 C ATOM 912 CG ARG B 26 8.404 7.283 -6.043 1.00 0.67 C ATOM 913 CD ARG B 26 7.876 6.954 -7.430 1.00 1.10 C ATOM 914 NE ARG B 26 7.721 5.516 -7.631 1.00 1.56 N ATOM 915 CZ ARG B 26 7.159 4.975 -8.708 1.00 2.14 C ATOM 916 NH1 ARG B 26 6.697 5.747 -9.684 1.00 2.60 N ATOM 917 NH2 ARG B 26 7.058 3.656 -8.813 1.00 2.89 N ATOM 0 H ARG B 26 9.227 6.025 -3.815 1.00 0.61 H new ATOM 0 HA ARG B 26 11.571 7.232 -4.610 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.392 7.623 -6.750 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.119 6.009 -6.124 1.00 0.72 H new ATOM 0 HG2 ARG B 26 7.899 6.662 -5.303 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.171 8.320 -5.800 1.00 0.67 H new ATOM 0 HD2 ARG B 26 6.915 7.446 -7.578 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.557 7.353 -8.181 1.00 1.10 H new ATOM 0 HE ARG B 26 8.064 4.890 -6.903 1.00 1.56 H new ATOM 0 HH11 ARG B 26 6.772 6.762 -9.611 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.267 5.326 -10.507 1.00 2.60 H new ATOM 0 HH21 ARG B 26 7.412 3.056 -8.067 1.00 2.89 H new ATOM 0 HH22 ARG B 26 6.627 3.242 -9.639 1.00 2.89 H new ATOM 931 N LEU B 27 9.171 9.411 -4.026 1.00 0.57 N ATOM 932 CA LEU B 27 8.910 10.822 -3.792 1.00 0.55 C ATOM 933 C LEU B 27 9.750 11.326 -2.625 1.00 0.56 C ATOM 934 O LEU B 27 10.222 12.462 -2.633 1.00 0.61 O ATOM 935 CB LEU B 27 7.424 11.055 -3.513 1.00 0.51 C ATOM 936 CG LEU B 27 6.590 11.460 -4.733 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.938 12.873 -5.171 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.804 10.479 -5.876 1.00 1.34 C ATOM 0 H LEU B 27 8.371 8.799 -3.866 1.00 0.57 H new ATOM 0 HA LEU B 27 9.184 11.377 -4.689 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.002 10.143 -3.090 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.330 11.832 -2.754 1.00 0.51 H new ATOM 0 HG LEU B 27 5.537 11.436 -4.453 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.336 13.144 -6.039 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.733 13.567 -4.356 1.00 1.38 H new ATOM 0 HD13 LEU B 27 7.995 12.923 -5.433 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.204 10.783 -6.734 1.00 1.34 H new ATOM 0 HD22 LEU B 27 7.858 10.470 -6.155 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.504 9.480 -5.559 1.00 1.34 H new ATOM 950 N VAL B 28 9.944 10.468 -1.626 1.00 0.57 N ATOM 951 CA VAL B 28 10.741 10.833 -0.463 1.00 0.63 C ATOM 952 C VAL B 28 12.182 11.093 -0.871 1.00 0.73 C ATOM 953 O VAL B 28 12.783 12.089 -0.471 1.00 0.79 O ATOM 954 CB VAL B 28 10.714 9.735 0.614 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.451 10.193 1.864 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.280 9.342 0.944 1.00 0.63 C ATOM 0 H VAL B 28 9.562 9.522 -1.600 1.00 0.57 H new ATOM 0 HA VAL B 28 10.303 11.739 -0.044 1.00 0.63 H new ATOM 0 HB VAL B 28 11.225 8.856 0.221 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.421 9.403 2.614 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.488 10.416 1.614 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.973 11.088 2.261 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.282 8.564 1.708 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.740 10.213 1.315 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.790 8.967 0.046 1.00 0.63 H new ATOM 966 N GLN B 29 12.725 10.196 -1.688 1.00 0.80 N ATOM 967 CA GLN B 29 14.093 10.336 -2.171 1.00 0.92 C ATOM 968 C GLN B 29 14.284 11.717 -2.784 1.00 0.94 C ATOM 969 O GLN B 29 15.364 12.303 -2.705 1.00 1.02 O ATOM 970 CB GLN B 29 14.411 9.249 -3.201 1.00 1.05 C ATOM 971 CG GLN B 29 15.278 8.126 -2.652 1.00 1.34 C ATOM 972 CD GLN B 29 14.481 7.114 -1.851 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.658 6.986 -0.640 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.597 6.389 -2.527 1.00 1.99 N ATOM 0 H GLN B 29 12.239 9.366 -2.029 1.00 0.80 H new ATOM 0 HA GLN B 29 14.777 10.222 -1.330 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.477 8.827 -3.572 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.916 9.704 -4.053 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.776 7.619 -3.478 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.059 8.550 -2.021 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.484 6.529 -3.531 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.031 5.692 -2.042 1.00 1.99 H new ATOM 983 N GLN B 30 13.215 12.234 -3.381 1.00 0.93 N ATOM 984 CA GLN B 30 13.245 13.554 -3.994 1.00 1.05 C ATOM 985 C GLN B 30 13.312 14.635 -2.920 1.00 1.03 C ATOM 986 O GLN B 30 13.881 15.704 -3.138 1.00 1.16 O ATOM 987 CB GLN B 30 12.009 13.763 -4.871 1.00 1.14 C ATOM 988 CG GLN B 30 11.833 12.695 -5.939 1.00 1.56 C ATOM 989 CD GLN B 30 11.142 13.223 -7.181 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.299 14.387 -7.547 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.369 12.365 -7.837 1.00 2.39 N ATOM 0 H GLN B 30 12.316 11.757 -3.453 1.00 0.93 H new ATOM 0 HA GLN B 30 14.135 13.624 -4.620 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.123 13.780 -4.237 1.00 1.14 H new ATOM 0 HB3 GLN B 30 12.076 14.739 -5.352 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.809 12.295 -6.213 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.254 11.868 -5.529 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.267 11.408 -7.498 1.00 2.39 H new ATOM 0 HE22 GLN B 30 9.877 12.663 -8.680 1.00 2.39 H new ATOM 1000 N HIS B 31 12.734 14.345 -1.755 1.00 0.92 N ATOM 1001 CA HIS B 31 12.741 15.295 -0.648 1.00 1.01 C ATOM 1002 C HIS B 31 12.816 14.571 0.697 1.00 1.11 C ATOM 1003 O HIS B 31 11.857 14.567 1.468 1.00 1.33 O ATOM 1004 CB HIS B 31 11.501 16.193 -0.695 1.00 1.26 C ATOM 1005 CG HIS B 31 10.215 15.463 -0.466 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.660 14.616 -1.397 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.369 15.464 0.591 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.527 14.130 -0.926 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.328 14.626 0.281 1.00 3.18 N ATOM 0 H HIS B 31 12.258 13.465 -1.556 1.00 0.92 H new ATOM 0 HA HIS B 31 13.628 15.919 -0.752 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.602 16.975 0.057 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.459 16.687 -1.666 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.061 14.398 -2.309 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.491 16.021 1.508 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.873 13.442 -1.441 1.00 2.71 H new