USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 Set 1.1: A 41 THR OG1 : rot 180:sc= 1 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.873 X(o=1.9,f=1.4) USER MOD Set 2.1: A 9 THR OG1 : rot -75:sc= 0.523 USER MOD Set 2.2: A 12 GLN : amide:sc= 1.02 K(o=1.5,f=-2.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -33:sc= 1.21 USER MOD Single : A 13 THR OG1 : rot -42:sc= 0.684 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 1.15 (180deg=-0.0165) USER MOD Single : A 21 HIS : no HE2:sc= 0.0766 K(o=0.077,f=-7.1!) USER MOD Single : A 23 ASN : amide:sc= 2.01 K(o=2,f=-3.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0638 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot -57:sc= -0.0688 USER MOD Single : A 46 LYS NZ :NH3+ -152:sc= 1.21 (180deg=1.04) USER MOD Single : A 50 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.46) USER MOD Single : A 51 ASN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 168:sc= -0.426 (180deg=-0.553) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -4.066 -3.354 11.877 1.00 0.81 N ATOM 153 CA TYR A 8 -4.934 -3.265 10.714 1.00 0.79 C ATOM 154 C TYR A 8 -5.789 -4.534 10.668 1.00 0.77 C ATOM 155 O TYR A 8 -5.441 -5.525 11.308 1.00 0.85 O ATOM 156 CB TYR A 8 -4.092 -3.137 9.432 1.00 0.79 C ATOM 157 CG TYR A 8 -2.787 -2.378 9.570 1.00 0.82 C ATOM 158 CD1 TYR A 8 -2.785 -0.971 9.607 1.00 1.88 C ATOM 159 CD2 TYR A 8 -1.584 -3.084 9.759 1.00 1.96 C ATOM 160 CE1 TYR A 8 -1.590 -0.277 9.862 1.00 1.77 C ATOM 161 CE2 TYR A 8 -0.388 -2.388 10.003 1.00 2.15 C ATOM 162 CZ TYR A 8 -0.396 -0.984 10.068 1.00 1.02 C ATOM 163 OH TYR A 8 0.758 -0.304 10.322 1.00 1.22 O ATOM 0 HA TYR A 8 -5.573 -2.385 10.783 1.00 0.79 H new ATOM 0 HB2 TYR A 8 -3.870 -4.139 9.065 1.00 0.79 H new ATOM 0 HB3 TYR A 8 -4.697 -2.645 8.671 1.00 0.79 H new ATOM 0 HD1 TYR A 8 -3.702 -0.425 9.439 1.00 1.88 H new ATOM 0 HD2 TYR A 8 -1.580 -4.163 9.716 1.00 1.96 H new ATOM 0 HE1 TYR A 8 -1.591 0.802 9.899 1.00 1.77 H new ATOM 0 HE2 TYR A 8 0.536 -2.931 10.140 1.00 2.15 H new ATOM 0 HH TYR A 8 1.493 -0.941 10.442 1.00 1.22 H new ATOM 173 N THR A 9 -6.886 -4.529 9.906 1.00 0.78 N ATOM 174 CA THR A 9 -7.678 -5.729 9.678 1.00 0.81 C ATOM 175 C THR A 9 -7.086 -6.507 8.502 1.00 0.70 C ATOM 176 O THR A 9 -6.328 -5.963 7.693 1.00 0.67 O ATOM 177 CB THR A 9 -9.165 -5.384 9.480 1.00 1.01 C ATOM 178 OG1 THR A 9 -9.378 -4.607 8.321 1.00 1.11 O ATOM 179 CG2 THR A 9 -9.736 -4.642 10.694 1.00 1.08 C ATOM 0 H THR A 9 -7.244 -3.698 9.436 1.00 0.78 H new ATOM 0 HA THR A 9 -7.637 -6.370 10.558 1.00 0.81 H new ATOM 0 HB THR A 9 -9.685 -6.335 9.363 1.00 1.01 H new ATOM 0 HG1 THR A 9 -9.081 -3.688 8.484 1.00 1.11 H new ATOM 0 HG21 THR A 9 -10.788 -4.414 10.520 1.00 1.08 H new ATOM 0 HG22 THR A 9 -9.643 -5.269 11.581 1.00 1.08 H new ATOM 0 HG23 THR A 9 -9.184 -3.714 10.846 1.00 1.08 H new ATOM 187 N ARG A 10 -7.444 -7.789 8.386 1.00 0.67 N ATOM 188 CA ARG A 10 -7.019 -8.590 7.254 1.00 0.61 C ATOM 189 C ARG A 10 -7.457 -7.918 5.951 1.00 0.58 C ATOM 190 O ARG A 10 -6.703 -7.891 4.987 1.00 0.57 O ATOM 191 CB ARG A 10 -7.616 -9.997 7.361 1.00 0.69 C ATOM 192 CG ARG A 10 -6.701 -11.014 6.674 1.00 1.05 C ATOM 193 CD ARG A 10 -7.490 -12.273 6.312 1.00 1.96 C ATOM 194 NE ARG A 10 -8.119 -12.134 4.987 1.00 2.38 N ATOM 195 CZ ARG A 10 -8.836 -13.089 4.372 1.00 3.68 C ATOM 196 NH1 ARG A 10 -9.148 -14.210 5.029 1.00 4.50 N ATOM 197 NH2 ARG A 10 -9.231 -12.918 3.104 1.00 4.91 N ATOM 0 H ARG A 10 -8.024 -8.285 9.063 1.00 0.67 H new ATOM 0 HA ARG A 10 -5.932 -8.672 7.255 1.00 0.61 H new ATOM 0 HB2 ARG A 10 -7.747 -10.265 8.409 1.00 0.69 H new ATOM 0 HB3 ARG A 10 -8.604 -10.017 6.901 1.00 0.69 H new ATOM 0 HG2 ARG A 10 -6.268 -10.576 5.775 1.00 1.05 H new ATOM 0 HG3 ARG A 10 -5.872 -11.272 7.333 1.00 1.05 H new ATOM 0 HD2 ARG A 10 -6.826 -13.137 6.315 1.00 1.96 H new ATOM 0 HD3 ARG A 10 -8.256 -12.457 7.066 1.00 1.96 H new ATOM 0 HE ARG A 10 -8.001 -11.246 4.500 1.00 2.38 H new ATOM 0 HH11 ARG A 10 -8.842 -14.338 5.994 1.00 4.50 H new ATOM 0 HH12 ARG A 10 -9.692 -14.938 4.566 1.00 4.50 H new ATOM 0 HH21 ARG A 10 -8.987 -12.062 2.605 1.00 4.91 H new ATOM 0 HH22 ARG A 10 -9.775 -13.643 2.637 1.00 4.91 H new ATOM 211 N TYR A 11 -8.680 -7.373 5.937 1.00 0.61 N ATOM 212 CA TYR A 11 -9.248 -6.689 4.777 1.00 0.64 C ATOM 213 C TYR A 11 -8.383 -5.483 4.377 1.00 0.64 C ATOM 214 O TYR A 11 -8.126 -5.225 3.202 1.00 0.70 O ATOM 215 CB TYR A 11 -10.683 -6.261 5.103 1.00 0.76 C ATOM 216 CG TYR A 11 -11.322 -5.407 4.025 1.00 0.94 C ATOM 217 CD1 TYR A 11 -11.482 -5.919 2.722 1.00 1.60 C ATOM 218 CD2 TYR A 11 -11.651 -4.066 4.296 1.00 2.42 C ATOM 219 CE1 TYR A 11 -11.913 -5.076 1.684 1.00 1.68 C ATOM 220 CE2 TYR A 11 -12.122 -3.239 3.266 1.00 2.67 C ATOM 221 CZ TYR A 11 -12.198 -3.728 1.954 1.00 1.55 C ATOM 222 OH TYR A 11 -12.623 -2.896 0.968 1.00 1.92 O ATOM 0 H TYR A 11 -9.307 -7.397 6.741 1.00 0.61 H new ATOM 0 HA TYR A 11 -9.265 -7.369 3.925 1.00 0.64 H new ATOM 0 HB2 TYR A 11 -11.292 -7.151 5.258 1.00 0.76 H new ATOM 0 HB3 TYR A 11 -10.684 -5.707 6.042 1.00 0.76 H new ATOM 0 HD1 TYR A 11 -11.273 -6.959 2.521 1.00 1.60 H new ATOM 0 HD2 TYR A 11 -11.541 -3.674 5.296 1.00 2.42 H new ATOM 0 HE1 TYR A 11 -12.025 -5.463 0.682 1.00 1.68 H new ATOM 0 HE2 TYR A 11 -12.426 -2.226 3.483 1.00 2.67 H new ATOM 0 HH TYR A 11 -12.210 -3.157 0.119 1.00 1.92 H new ATOM 232 N GLN A 12 -7.933 -4.752 5.393 1.00 0.67 N ATOM 233 CA GLN A 12 -7.081 -3.578 5.287 1.00 0.80 C ATOM 234 C GLN A 12 -5.825 -3.921 4.485 1.00 0.68 C ATOM 235 O GLN A 12 -5.602 -3.389 3.397 1.00 0.72 O ATOM 236 CB GLN A 12 -6.741 -3.159 6.727 1.00 0.99 C ATOM 237 CG GLN A 12 -6.858 -1.670 7.044 1.00 1.54 C ATOM 238 CD GLN A 12 -7.329 -1.435 8.481 1.00 2.47 C ATOM 239 OE1 GLN A 12 -8.240 -2.113 8.951 1.00 4.09 O ATOM 240 NE2 GLN A 12 -6.698 -0.529 9.221 1.00 2.20 N ATOM 0 H GLN A 12 -8.166 -4.976 6.360 1.00 0.67 H new ATOM 0 HA GLN A 12 -7.574 -2.759 4.764 1.00 0.80 H new ATOM 0 HB2 GLN A 12 -7.395 -3.706 7.406 1.00 0.99 H new ATOM 0 HB3 GLN A 12 -5.721 -3.476 6.944 1.00 0.99 H new ATOM 0 HG2 GLN A 12 -5.892 -1.189 6.894 1.00 1.54 H new ATOM 0 HG3 GLN A 12 -7.558 -1.204 6.350 1.00 1.54 H new ATOM 0 HE21 GLN A 12 -5.944 0.025 8.815 1.00 2.20 H new ATOM 0 HE22 GLN A 12 -6.968 -0.388 10.195 1.00 2.20 H new ATOM 249 N THR A 13 -5.010 -4.834 5.027 1.00 0.62 N ATOM 250 CA THR A 13 -3.793 -5.246 4.334 1.00 0.55 C ATOM 251 C THR A 13 -4.179 -5.914 3.018 1.00 0.56 C ATOM 252 O THR A 13 -3.492 -5.674 2.043 1.00 0.67 O ATOM 253 CB THR A 13 -2.890 -6.129 5.228 1.00 0.52 C ATOM 254 OG1 THR A 13 -1.760 -5.385 5.648 1.00 0.58 O ATOM 255 CG2 THR A 13 -2.347 -7.392 4.552 1.00 0.53 C ATOM 0 H THR A 13 -5.170 -5.291 5.925 1.00 0.62 H new ATOM 0 HA THR A 13 -3.186 -4.370 4.105 1.00 0.55 H new ATOM 0 HB THR A 13 -3.536 -6.438 6.050 1.00 0.52 H new ATOM 0 HG1 THR A 13 -1.418 -4.858 4.896 1.00 0.58 H new ATOM 0 HG21 THR A 13 -1.726 -7.944 5.258 1.00 0.53 H new ATOM 0 HG22 THR A 13 -3.179 -8.020 4.232 1.00 0.53 H new ATOM 0 HG23 THR A 13 -1.749 -7.112 3.685 1.00 0.53 H new ATOM 263 N LEU A 14 -5.256 -6.705 2.954 1.00 0.62 N ATOM 264 CA LEU A 14 -5.704 -7.367 1.730 1.00 0.65 C ATOM 265 C LEU A 14 -5.805 -6.364 0.586 1.00 0.69 C ATOM 266 O LEU A 14 -5.245 -6.609 -0.476 1.00 0.69 O ATOM 267 CB LEU A 14 -7.018 -8.121 2.005 1.00 0.83 C ATOM 268 CG LEU A 14 -7.853 -8.670 0.835 1.00 1.10 C ATOM 269 CD1 LEU A 14 -8.559 -7.601 -0.008 1.00 2.64 C ATOM 270 CD2 LEU A 14 -7.051 -9.631 -0.045 1.00 2.17 C ATOM 0 H LEU A 14 -5.846 -6.904 3.762 1.00 0.62 H new ATOM 0 HA LEU A 14 -4.971 -8.109 1.413 1.00 0.65 H new ATOM 0 HB2 LEU A 14 -6.778 -8.963 2.654 1.00 0.83 H new ATOM 0 HB3 LEU A 14 -7.662 -7.452 2.576 1.00 0.83 H new ATOM 0 HG LEU A 14 -8.654 -9.232 1.316 1.00 1.10 H new ATOM 0 HD11 LEU A 14 -9.122 -8.082 -0.808 1.00 2.64 H new ATOM 0 HD12 LEU A 14 -9.240 -7.031 0.624 1.00 2.64 H new ATOM 0 HD13 LEU A 14 -7.817 -6.929 -0.440 1.00 2.64 H new ATOM 0 HD21 LEU A 14 -7.681 -9.993 -0.857 1.00 2.17 H new ATOM 0 HD22 LEU A 14 -6.188 -9.110 -0.460 1.00 2.17 H new ATOM 0 HD23 LEU A 14 -6.711 -10.476 0.554 1.00 2.17 H new ATOM 282 N GLU A 15 -6.504 -5.242 0.775 1.00 0.79 N ATOM 283 CA GLU A 15 -6.737 -4.315 -0.334 1.00 0.89 C ATOM 284 C GLU A 15 -5.482 -3.490 -0.673 1.00 0.92 C ATOM 285 O GLU A 15 -5.161 -3.299 -1.844 1.00 1.04 O ATOM 286 CB GLU A 15 -8.034 -3.525 -0.129 1.00 1.06 C ATOM 287 CG GLU A 15 -8.513 -2.930 -1.468 1.00 1.44 C ATOM 288 CD GLU A 15 -9.977 -3.252 -1.743 1.00 2.17 C ATOM 289 OE1 GLU A 15 -10.796 -2.996 -0.838 1.00 3.27 O ATOM 290 OE2 GLU A 15 -10.236 -3.788 -2.847 1.00 2.94 O ATOM 0 H GLU A 15 -6.911 -4.958 1.666 1.00 0.79 H new ATOM 0 HA GLU A 15 -6.911 -4.884 -1.247 1.00 0.89 H new ATOM 0 HB2 GLU A 15 -8.804 -4.177 0.284 1.00 1.06 H new ATOM 0 HB3 GLU A 15 -7.871 -2.726 0.595 1.00 1.06 H new ATOM 0 HG2 GLU A 15 -8.376 -1.849 -1.454 1.00 1.44 H new ATOM 0 HG3 GLU A 15 -7.897 -3.319 -2.279 1.00 1.44 H new ATOM 297 N LEU A 16 -4.662 -3.212 0.340 1.00 0.80 N ATOM 298 CA LEU A 16 -3.249 -2.892 0.136 1.00 0.70 C ATOM 299 C LEU A 16 -2.468 -3.947 -0.656 1.00 0.71 C ATOM 300 O LEU A 16 -1.638 -3.570 -1.482 1.00 0.74 O ATOM 301 CB LEU A 16 -2.556 -2.673 1.476 1.00 0.58 C ATOM 302 CG LEU A 16 -2.393 -1.244 1.949 1.00 0.53 C ATOM 303 CD1 LEU A 16 -3.535 -0.307 1.568 1.00 0.73 C ATOM 304 CD2 LEU A 16 -2.152 -1.298 3.450 1.00 0.53 C ATOM 0 H LEU A 16 -4.955 -3.202 1.317 1.00 0.80 H new ATOM 0 HA LEU A 16 -3.247 -1.981 -0.463 1.00 0.70 H new ATOM 0 HB2 LEU A 16 -3.114 -3.219 2.237 1.00 0.58 H new ATOM 0 HB3 LEU A 16 -1.566 -3.125 1.421 1.00 0.58 H new ATOM 0 HG LEU A 16 -1.543 -0.799 1.432 1.00 0.53 H new ATOM 0 HD11 LEU A 16 -3.328 0.693 1.950 1.00 0.73 H new ATOM 0 HD12 LEU A 16 -3.627 -0.269 0.483 1.00 0.73 H new ATOM 0 HD13 LEU A 16 -4.466 -0.675 1.999 1.00 0.73 H new ATOM 0 HD21 LEU A 16 -2.028 -0.286 3.835 1.00 0.53 H new ATOM 0 HD22 LEU A 16 -3.004 -1.771 3.939 1.00 0.53 H new ATOM 0 HD23 LEU A 16 -1.251 -1.876 3.653 1.00 0.53 H new ATOM 316 N GLU A 17 -2.685 -5.240 -0.455 1.00 0.76 N ATOM 317 CA GLU A 17 -2.001 -6.308 -1.137 1.00 0.82 C ATOM 318 C GLU A 17 -2.498 -6.469 -2.576 1.00 0.89 C ATOM 319 O GLU A 17 -1.676 -6.583 -3.485 1.00 0.93 O ATOM 320 CB GLU A 17 -2.109 -7.554 -0.245 1.00 0.92 C ATOM 321 CG GLU A 17 -0.742 -8.094 0.119 1.00 0.97 C ATOM 322 CD GLU A 17 -0.847 -9.409 0.885 1.00 1.32 C ATOM 323 OE1 GLU A 17 -1.798 -9.541 1.681 1.00 2.75 O ATOM 324 OE2 GLU A 17 0.073 -10.240 0.691 1.00 1.73 O ATOM 0 H GLU A 17 -3.373 -5.578 0.218 1.00 0.76 H new ATOM 0 HA GLU A 17 -0.941 -6.095 -1.276 1.00 0.82 H new ATOM 0 HB2 GLU A 17 -2.658 -7.306 0.664 1.00 0.92 H new ATOM 0 HB3 GLU A 17 -2.680 -8.325 -0.762 1.00 0.92 H new ATOM 0 HG2 GLU A 17 -0.156 -8.245 -0.788 1.00 0.97 H new ATOM 0 HG3 GLU A 17 -0.209 -7.361 0.724 1.00 0.97 H new ATOM 331 N LYS A 18 -3.810 -6.423 -2.818 1.00 0.93 N ATOM 332 CA LYS A 18 -4.348 -6.490 -4.174 1.00 1.00 C ATOM 333 C LYS A 18 -3.820 -5.310 -4.993 1.00 0.99 C ATOM 334 O LYS A 18 -3.422 -5.466 -6.148 1.00 1.06 O ATOM 335 CB LYS A 18 -5.880 -6.681 -4.161 1.00 1.03 C ATOM 336 CG LYS A 18 -6.778 -5.431 -4.186 1.00 2.55 C ATOM 337 CD LYS A 18 -7.044 -4.930 -5.620 1.00 3.32 C ATOM 338 CE LYS A 18 -8.158 -3.872 -5.720 1.00 4.59 C ATOM 339 NZ LYS A 18 -9.465 -4.360 -5.230 1.00 4.77 N ATOM 0 H LYS A 18 -4.519 -6.339 -2.089 1.00 0.93 H new ATOM 0 HA LYS A 18 -3.990 -7.381 -4.690 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -6.144 -7.296 -5.021 1.00 1.03 H new ATOM 0 HB3 LYS A 18 -6.135 -7.254 -3.269 1.00 1.03 H new ATOM 0 HG2 LYS A 18 -7.727 -5.659 -3.701 1.00 2.55 H new ATOM 0 HG3 LYS A 18 -6.307 -4.636 -3.607 1.00 2.55 H new ATOM 0 HD2 LYS A 18 -6.122 -4.511 -6.024 1.00 3.32 H new ATOM 0 HD3 LYS A 18 -7.309 -5.781 -6.247 1.00 3.32 H new ATOM 0 HE2 LYS A 18 -7.867 -2.991 -5.147 1.00 4.59 H new ATOM 0 HE3 LYS A 18 -8.260 -3.557 -6.759 1.00 4.59 H new ATOM 0 HZ1 LYS A 18 -10.219 -3.726 -5.563 1.00 4.77 H new ATOM 0 HZ2 LYS A 18 -9.635 -5.320 -5.592 1.00 4.77 H new ATOM 0 HZ3 LYS A 18 -9.461 -4.378 -4.190 1.00 4.77 H new ATOM 353 N GLU A 19 -3.747 -4.140 -4.357 1.00 0.95 N ATOM 354 CA GLU A 19 -3.126 -2.973 -4.948 1.00 0.98 C ATOM 355 C GLU A 19 -1.615 -3.148 -5.134 1.00 0.95 C ATOM 356 O GLU A 19 -1.109 -2.878 -6.220 1.00 1.02 O ATOM 357 CB GLU A 19 -3.499 -1.740 -4.117 1.00 1.04 C ATOM 358 CG GLU A 19 -4.997 -1.413 -4.275 1.00 2.12 C ATOM 359 CD GLU A 19 -5.315 -0.775 -5.615 1.00 2.30 C ATOM 360 OE1 GLU A 19 -4.406 -0.760 -6.477 1.00 2.47 O ATOM 361 OE2 GLU A 19 -6.436 -0.247 -5.785 1.00 3.53 O ATOM 0 H GLU A 19 -4.118 -3.984 -3.420 1.00 0.95 H new ATOM 0 HA GLU A 19 -3.509 -2.832 -5.959 1.00 0.98 H new ATOM 0 HB2 GLU A 19 -3.269 -1.919 -3.067 1.00 1.04 H new ATOM 0 HB3 GLU A 19 -2.899 -0.886 -4.433 1.00 1.04 H new ATOM 0 HG2 GLU A 19 -5.579 -2.328 -4.165 1.00 2.12 H new ATOM 0 HG3 GLU A 19 -5.305 -0.741 -3.474 1.00 2.12 H new ATOM 368 N PHE A 20 -0.873 -3.621 -4.127 1.00 0.90 N ATOM 369 CA PHE A 20 0.563 -3.841 -4.268 1.00 0.93 C ATOM 370 C PHE A 20 0.841 -4.764 -5.448 1.00 0.94 C ATOM 371 O PHE A 20 1.711 -4.486 -6.272 1.00 0.95 O ATOM 372 CB PHE A 20 1.167 -4.419 -2.979 1.00 1.01 C ATOM 373 CG PHE A 20 2.690 -4.411 -2.912 1.00 1.24 C ATOM 374 CD1 PHE A 20 3.349 -3.257 -2.454 1.00 2.67 C ATOM 375 CD2 PHE A 20 3.447 -5.565 -3.202 1.00 1.63 C ATOM 376 CE1 PHE A 20 4.751 -3.229 -2.347 1.00 2.78 C ATOM 377 CE2 PHE A 20 4.856 -5.534 -3.104 1.00 1.66 C ATOM 378 CZ PHE A 20 5.517 -4.352 -2.710 1.00 1.52 C ATOM 0 H PHE A 20 -1.246 -3.857 -3.208 1.00 0.90 H new ATOM 0 HA PHE A 20 1.036 -2.877 -4.455 1.00 0.93 H new ATOM 0 HB2 PHE A 20 0.780 -3.854 -2.131 1.00 1.01 H new ATOM 0 HB3 PHE A 20 0.820 -5.446 -2.864 1.00 1.01 H new ATOM 0 HD1 PHE A 20 2.774 -2.384 -2.182 1.00 2.67 H new ATOM 0 HD2 PHE A 20 2.948 -6.475 -3.500 1.00 1.63 H new ATOM 0 HE1 PHE A 20 5.243 -2.339 -1.984 1.00 2.78 H new ATOM 0 HE2 PHE A 20 5.430 -6.420 -3.332 1.00 1.66 H new ATOM 0 HZ PHE A 20 6.596 -4.310 -2.687 1.00 1.52 H new ATOM 388 N HIS A 21 0.135 -5.887 -5.527 1.00 0.97 N ATOM 389 CA HIS A 21 0.378 -6.860 -6.575 1.00 1.02 C ATOM 390 C HIS A 21 0.153 -6.222 -7.948 1.00 0.98 C ATOM 391 O HIS A 21 0.999 -6.396 -8.823 1.00 1.10 O ATOM 392 CB HIS A 21 -0.405 -8.150 -6.302 1.00 1.09 C ATOM 393 CG HIS A 21 0.282 -9.003 -5.253 1.00 2.25 C ATOM 394 ND1 HIS A 21 0.772 -10.276 -5.452 1.00 2.67 N ATOM 395 CD2 HIS A 21 0.773 -8.571 -4.047 1.00 4.20 C ATOM 396 CE1 HIS A 21 1.533 -10.593 -4.388 1.00 4.14 C ATOM 397 NE2 HIS A 21 1.581 -9.575 -3.509 1.00 5.10 N ATOM 0 H HIS A 21 -0.608 -6.142 -4.877 1.00 0.97 H new ATOM 0 HA HIS A 21 1.422 -7.172 -6.579 1.00 1.02 H new ATOM 0 HB2 HIS A 21 -1.413 -7.902 -5.969 1.00 1.09 H new ATOM 0 HB3 HIS A 21 -0.506 -8.719 -7.226 1.00 1.09 H new ATOM 0 HD1 HIS A 21 0.590 -10.871 -6.260 1.00 2.67 H new ATOM 0 HD2 HIS A 21 0.569 -7.614 -3.590 1.00 4.20 H new ATOM 0 HE1 HIS A 21 2.038 -11.539 -4.257 1.00 4.14 H new ATOM 405 N PHE A 22 -0.895 -5.404 -8.104 1.00 0.91 N ATOM 406 CA PHE A 22 -1.095 -4.616 -9.309 1.00 0.87 C ATOM 407 C PHE A 22 0.050 -3.618 -9.529 1.00 0.72 C ATOM 408 O PHE A 22 0.816 -3.760 -10.479 1.00 0.94 O ATOM 409 CB PHE A 22 -2.458 -3.906 -9.241 1.00 0.93 C ATOM 410 CG PHE A 22 -3.545 -4.558 -10.072 1.00 1.12 C ATOM 411 CD1 PHE A 22 -3.460 -4.522 -11.476 1.00 2.30 C ATOM 412 CD2 PHE A 22 -4.653 -5.167 -9.454 1.00 2.04 C ATOM 413 CE1 PHE A 22 -4.477 -5.094 -12.261 1.00 2.64 C ATOM 414 CE2 PHE A 22 -5.676 -5.728 -10.239 1.00 2.08 C ATOM 415 CZ PHE A 22 -5.588 -5.692 -11.642 1.00 1.76 C ATOM 0 H PHE A 22 -1.620 -5.276 -7.398 1.00 0.91 H new ATOM 0 HA PHE A 22 -1.092 -5.287 -10.168 1.00 0.87 H new ATOM 0 HB2 PHE A 22 -2.784 -3.870 -8.202 1.00 0.93 H new ATOM 0 HB3 PHE A 22 -2.334 -2.875 -9.572 1.00 0.93 H new ATOM 0 HD1 PHE A 22 -2.611 -4.054 -11.952 1.00 2.30 H new ATOM 0 HD2 PHE A 22 -4.718 -5.204 -8.377 1.00 2.04 H new ATOM 0 HE1 PHE A 22 -4.404 -5.074 -13.338 1.00 2.64 H new ATOM 0 HE2 PHE A 22 -6.530 -6.187 -9.764 1.00 2.08 H new ATOM 0 HZ PHE A 22 -6.374 -6.124 -12.244 1.00 1.76 H new ATOM 425 N ASN A 23 0.141 -2.577 -8.693 1.00 0.85 N ATOM 426 CA ASN A 23 1.041 -1.447 -8.913 1.00 0.82 C ATOM 427 C ASN A 23 2.256 -1.490 -7.980 1.00 0.65 C ATOM 428 O ASN A 23 2.138 -1.365 -6.763 1.00 0.64 O ATOM 429 CB ASN A 23 0.310 -0.086 -8.942 1.00 0.97 C ATOM 430 CG ASN A 23 -0.631 0.271 -7.785 1.00 2.27 C ATOM 431 OD1 ASN A 23 -1.667 0.901 -8.004 1.00 3.24 O ATOM 432 ND2 ASN A 23 -0.298 -0.084 -6.551 1.00 3.68 N ATOM 0 H ASN A 23 -0.413 -2.498 -7.840 1.00 0.85 H new ATOM 0 HA ASN A 23 1.444 -1.555 -9.920 1.00 0.82 H new ATOM 0 HB2 ASN A 23 1.068 0.695 -9.004 1.00 0.97 H new ATOM 0 HB3 ASN A 23 -0.269 -0.042 -9.864 1.00 0.97 H new ATOM 0 HD21 ASN A 23 -0.903 0.164 -5.768 1.00 3.68 H new ATOM 0 HD22 ASN A 23 0.563 -0.605 -6.385 1.00 3.68 H new ATOM 439 N ARG A 24 3.445 -1.652 -8.570 1.00 0.82 N ATOM 440 CA ARG A 24 4.716 -1.702 -7.855 1.00 0.92 C ATOM 441 C ARG A 24 5.211 -0.314 -7.468 1.00 0.94 C ATOM 442 O ARG A 24 6.114 -0.216 -6.640 1.00 1.24 O ATOM 443 CB ARG A 24 5.750 -2.451 -8.721 1.00 1.28 C ATOM 444 CG ARG A 24 7.063 -2.886 -8.036 1.00 1.68 C ATOM 445 CD ARG A 24 6.882 -3.880 -6.879 1.00 1.78 C ATOM 446 NE ARG A 24 5.969 -4.971 -7.261 1.00 2.75 N ATOM 447 CZ ARG A 24 4.673 -4.988 -6.920 1.00 4.46 C ATOM 448 NH1 ARG A 24 4.274 -4.373 -5.809 1.00 5.51 N ATOM 449 NH2 ARG A 24 3.751 -5.561 -7.698 1.00 5.76 N ATOM 0 H ARG A 24 3.548 -1.754 -9.580 1.00 0.82 H new ATOM 0 HA ARG A 24 4.570 -2.242 -6.919 1.00 0.92 H new ATOM 0 HB2 ARG A 24 5.269 -3.342 -9.126 1.00 1.28 H new ATOM 0 HB3 ARG A 24 6.006 -1.814 -9.568 1.00 1.28 H new ATOM 0 HG2 ARG A 24 7.716 -3.335 -8.784 1.00 1.68 H new ATOM 0 HG3 ARG A 24 7.572 -1.999 -7.659 1.00 1.68 H new ATOM 0 HD2 ARG A 24 7.850 -4.293 -6.595 1.00 1.78 H new ATOM 0 HD3 ARG A 24 6.488 -3.360 -6.006 1.00 1.78 H new ATOM 0 HE ARG A 24 6.339 -5.747 -7.809 1.00 2.75 H new ATOM 0 HH11 ARG A 24 4.954 -3.891 -5.221 1.00 5.51 H new ATOM 0 HH12 ARG A 24 3.289 -4.384 -5.546 1.00 5.51 H new ATOM 0 HH21 ARG A 24 4.026 -6.000 -8.576 1.00 5.76 H new ATOM 0 HH22 ARG A 24 2.771 -5.559 -7.414 1.00 5.76 H new ATOM 463 N TYR A 25 4.631 0.761 -7.995 1.00 0.84 N ATOM 464 CA TYR A 25 4.986 2.116 -7.609 1.00 0.78 C ATOM 465 C TYR A 25 3.685 2.856 -7.334 1.00 0.62 C ATOM 466 O TYR A 25 2.706 2.642 -8.045 1.00 0.70 O ATOM 467 CB TYR A 25 5.818 2.766 -8.720 1.00 0.97 C ATOM 468 CG TYR A 25 7.071 1.976 -9.051 1.00 1.17 C ATOM 469 CD1 TYR A 25 8.189 2.046 -8.200 1.00 1.84 C ATOM 470 CD2 TYR A 25 7.050 1.030 -10.094 1.00 2.42 C ATOM 471 CE1 TYR A 25 9.269 1.164 -8.377 1.00 1.90 C ATOM 472 CE2 TYR A 25 8.121 0.136 -10.260 1.00 2.67 C ATOM 473 CZ TYR A 25 9.235 0.210 -9.409 1.00 1.69 C ATOM 474 OH TYR A 25 10.267 -0.669 -9.562 1.00 2.02 O ATOM 0 H TYR A 25 3.899 0.712 -8.704 1.00 0.84 H new ATOM 0 HA TYR A 25 5.603 2.141 -6.711 1.00 0.78 H new ATOM 0 HB2 TYR A 25 5.207 2.863 -9.617 1.00 0.97 H new ATOM 0 HB3 TYR A 25 6.099 3.774 -8.416 1.00 0.97 H new ATOM 0 HD1 TYR A 25 8.218 2.780 -7.408 1.00 1.84 H new ATOM 0 HD2 TYR A 25 6.208 0.992 -10.769 1.00 2.42 H new ATOM 0 HE1 TYR A 25 10.125 1.219 -7.720 1.00 1.90 H new ATOM 0 HE2 TYR A 25 8.087 -0.608 -11.042 1.00 2.67 H new ATOM 0 HH TYR A 25 10.083 -1.260 -10.322 1.00 2.02 H new ATOM 484 N LEU A 26 3.670 3.677 -6.283 1.00 0.62 N ATOM 485 CA LEU A 26 2.557 4.539 -5.953 1.00 0.65 C ATOM 486 C LEU A 26 2.986 5.978 -6.215 1.00 0.81 C ATOM 487 O LEU A 26 4.128 6.342 -5.939 1.00 1.04 O ATOM 488 CB LEU A 26 2.180 4.379 -4.486 1.00 0.81 C ATOM 489 CG LEU A 26 1.309 3.154 -4.184 1.00 0.85 C ATOM 490 CD1 LEU A 26 0.928 3.221 -2.703 1.00 1.00 C ATOM 491 CD2 LEU A 26 0.004 3.091 -4.988 1.00 0.86 C ATOM 0 H LEU A 26 4.451 3.756 -5.631 1.00 0.62 H new ATOM 0 HA LEU A 26 1.690 4.277 -6.560 1.00 0.65 H new ATOM 0 HB2 LEU A 26 3.093 4.315 -3.894 1.00 0.81 H new ATOM 0 HB3 LEU A 26 1.651 5.275 -4.160 1.00 0.81 H new ATOM 0 HG LEU A 26 1.892 2.274 -4.455 1.00 0.85 H new ATOM 0 HD11 LEU A 26 0.306 2.363 -2.448 1.00 1.00 H new ATOM 0 HD12 LEU A 26 1.832 3.207 -2.094 1.00 1.00 H new ATOM 0 HD13 LEU A 26 0.375 4.140 -2.511 1.00 1.00 H new ATOM 0 HD21 LEU A 26 -0.550 2.194 -4.712 1.00 0.86 H new ATOM 0 HD22 LEU A 26 -0.600 3.972 -4.771 1.00 0.86 H new ATOM 0 HD23 LEU A 26 0.234 3.063 -6.053 1.00 0.86 H new ATOM 503 N THR A 27 2.059 6.787 -6.720 1.00 0.88 N ATOM 504 CA THR A 27 2.228 8.201 -7.003 1.00 1.05 C ATOM 505 C THR A 27 1.333 8.999 -6.050 1.00 1.02 C ATOM 506 O THR A 27 0.500 8.417 -5.356 1.00 0.97 O ATOM 507 CB THR A 27 1.830 8.441 -8.466 1.00 1.20 C ATOM 508 OG1 THR A 27 0.504 7.984 -8.672 1.00 1.18 O ATOM 509 CG2 THR A 27 2.776 7.698 -9.416 1.00 1.29 C ATOM 0 H THR A 27 1.124 6.453 -6.953 1.00 0.88 H new ATOM 0 HA THR A 27 3.260 8.520 -6.857 1.00 1.05 H new ATOM 0 HB THR A 27 1.895 9.509 -8.674 1.00 1.20 H new ATOM 0 HG1 THR A 27 0.246 8.137 -9.605 1.00 1.18 H new ATOM 0 HG21 THR A 27 2.475 7.882 -10.447 1.00 1.29 H new ATOM 0 HG22 THR A 27 3.795 8.054 -9.266 1.00 1.29 H new ATOM 0 HG23 THR A 27 2.731 6.628 -9.211 1.00 1.29 H new ATOM 517 N ARG A 28 1.486 10.328 -6.035 1.00 1.13 N ATOM 518 CA ARG A 28 0.610 11.263 -5.346 1.00 1.10 C ATOM 519 C ARG A 28 -0.855 10.849 -5.493 1.00 1.02 C ATOM 520 O ARG A 28 -1.527 10.529 -4.517 1.00 0.98 O ATOM 521 CB ARG A 28 0.852 12.647 -5.967 1.00 1.18 C ATOM 522 CG ARG A 28 -0.022 13.761 -5.379 1.00 1.24 C ATOM 523 CD ARG A 28 0.376 14.145 -3.946 1.00 1.71 C ATOM 524 NE ARG A 28 1.822 14.345 -3.729 1.00 2.72 N ATOM 525 CZ ARG A 28 2.643 15.190 -4.380 1.00 3.89 C ATOM 526 NH1 ARG A 28 2.178 15.994 -5.338 1.00 4.70 N ATOM 527 NH2 ARG A 28 3.943 15.218 -4.066 1.00 5.08 N ATOM 0 H ARG A 28 2.253 10.792 -6.522 1.00 1.13 H new ATOM 0 HA ARG A 28 0.827 11.277 -4.278 1.00 1.10 H new ATOM 0 HB2 ARG A 28 1.900 12.914 -5.834 1.00 1.18 H new ATOM 0 HB3 ARG A 28 0.672 12.588 -7.040 1.00 1.18 H new ATOM 0 HG2 ARG A 28 0.045 14.642 -6.017 1.00 1.24 H new ATOM 0 HG3 ARG A 28 -1.064 13.440 -5.387 1.00 1.24 H new ATOM 0 HD2 ARG A 28 -0.146 15.062 -3.674 1.00 1.71 H new ATOM 0 HD3 ARG A 28 0.027 13.366 -3.268 1.00 1.71 H new ATOM 0 HE ARG A 28 2.250 13.775 -2.999 1.00 2.72 H new ATOM 0 HH11 ARG A 28 1.189 15.973 -5.585 1.00 4.70 H new ATOM 0 HH12 ARG A 28 2.812 16.629 -5.823 1.00 4.70 H new ATOM 0 HH21 ARG A 28 4.305 14.602 -3.338 1.00 5.08 H new ATOM 0 HH22 ARG A 28 4.572 15.855 -4.554 1.00 5.08 H new ATOM 541 N ARG A 29 -1.341 10.876 -6.736 1.00 1.05 N ATOM 542 CA ARG A 29 -2.729 10.586 -7.026 1.00 1.06 C ATOM 543 C ARG A 29 -3.065 9.163 -6.582 1.00 0.99 C ATOM 544 O ARG A 29 -3.989 8.984 -5.795 1.00 0.99 O ATOM 545 CB ARG A 29 -3.059 10.916 -8.490 1.00 1.25 C ATOM 546 CG ARG A 29 -2.236 10.159 -9.547 1.00 2.60 C ATOM 547 CD ARG A 29 -1.946 11.047 -10.769 1.00 3.39 C ATOM 548 NE ARG A 29 -3.139 11.764 -11.254 1.00 3.38 N ATOM 549 CZ ARG A 29 -4.122 11.245 -12.008 1.00 3.72 C ATOM 550 NH1 ARG A 29 -4.076 9.961 -12.377 1.00 4.86 N ATOM 551 NH2 ARG A 29 -5.144 12.019 -12.390 1.00 4.17 N ATOM 0 H ARG A 29 -0.780 11.099 -7.558 1.00 1.05 H new ATOM 0 HA ARG A 29 -3.387 11.234 -6.447 1.00 1.06 H new ATOM 0 HB2 ARG A 29 -4.115 10.707 -8.661 1.00 1.25 H new ATOM 0 HB3 ARG A 29 -2.916 11.986 -8.643 1.00 1.25 H new ATOM 0 HG2 ARG A 29 -1.297 9.823 -9.108 1.00 2.60 H new ATOM 0 HG3 ARG A 29 -2.777 9.267 -9.863 1.00 2.60 H new ATOM 0 HD2 ARG A 29 -1.173 11.771 -10.510 1.00 3.39 H new ATOM 0 HD3 ARG A 29 -1.547 10.430 -11.574 1.00 3.39 H new ATOM 0 HE ARG A 29 -3.226 12.746 -10.993 1.00 3.38 H new ATOM 0 HH11 ARG A 29 -3.294 9.374 -12.086 1.00 4.86 H new ATOM 0 HH12 ARG A 29 -4.823 9.568 -12.950 1.00 4.86 H new ATOM 0 HH21 ARG A 29 -5.175 12.999 -12.109 1.00 4.17 H new ATOM 0 HH22 ARG A 29 -5.893 11.629 -12.963 1.00 4.17 H new ATOM 565 N ARG A 30 -2.293 8.161 -7.017 1.00 1.01 N ATOM 566 CA ARG A 30 -2.604 6.773 -6.699 1.00 1.02 C ATOM 567 C ARG A 30 -2.687 6.549 -5.178 1.00 0.86 C ATOM 568 O ARG A 30 -3.538 5.792 -4.724 1.00 0.91 O ATOM 569 CB ARG A 30 -1.616 5.833 -7.410 1.00 1.20 C ATOM 570 CG ARG A 30 -2.073 4.368 -7.458 1.00 1.35 C ATOM 571 CD ARG A 30 -3.184 4.093 -8.477 1.00 1.73 C ATOM 572 NE ARG A 30 -3.770 2.761 -8.245 1.00 1.57 N ATOM 573 CZ ARG A 30 -5.064 2.482 -7.989 1.00 2.28 C ATOM 574 NH1 ARG A 30 -6.025 3.407 -8.039 1.00 3.87 N ATOM 575 NH2 ARG A 30 -5.403 1.239 -7.672 1.00 2.72 N ATOM 0 H ARG A 30 -1.456 8.289 -7.585 1.00 1.01 H new ATOM 0 HA ARG A 30 -3.596 6.531 -7.079 1.00 1.02 H new ATOM 0 HB2 ARG A 30 -1.461 6.188 -8.429 1.00 1.20 H new ATOM 0 HB3 ARG A 30 -0.652 5.886 -6.904 1.00 1.20 H new ATOM 0 HG2 ARG A 30 -1.215 3.738 -7.693 1.00 1.35 H new ATOM 0 HG3 ARG A 30 -2.422 4.075 -6.468 1.00 1.35 H new ATOM 0 HD2 ARG A 30 -3.957 4.857 -8.398 1.00 1.73 H new ATOM 0 HD3 ARG A 30 -2.782 4.150 -9.488 1.00 1.73 H new ATOM 0 HE ARG A 30 -3.130 1.968 -8.282 1.00 1.57 H new ATOM 0 HH11 ARG A 30 -5.793 4.371 -8.279 1.00 3.87 H new ATOM 0 HH12 ARG A 30 -6.991 3.150 -7.838 1.00 3.87 H new ATOM 0 HH21 ARG A 30 -4.689 0.512 -7.625 1.00 2.72 H new ATOM 0 HH22 ARG A 30 -6.377 1.011 -7.475 1.00 2.72 H new ATOM 589 N ARG A 31 -1.855 7.225 -4.375 1.00 0.73 N ATOM 590 CA ARG A 31 -1.995 7.210 -2.918 1.00 0.59 C ATOM 591 C ARG A 31 -3.362 7.735 -2.472 1.00 0.56 C ATOM 592 O ARG A 31 -3.992 7.096 -1.636 1.00 0.63 O ATOM 593 CB ARG A 31 -0.852 7.974 -2.230 1.00 0.61 C ATOM 594 CG ARG A 31 0.423 7.131 -2.300 1.00 0.93 C ATOM 595 CD ARG A 31 1.697 7.888 -1.924 1.00 1.38 C ATOM 596 NE ARG A 31 1.798 8.176 -0.486 1.00 2.31 N ATOM 597 CZ ARG A 31 2.739 8.974 0.045 1.00 3.40 C ATOM 598 NH1 ARG A 31 3.584 9.635 -0.755 1.00 4.15 N ATOM 599 NH2 ARG A 31 2.854 9.084 1.369 1.00 4.60 N ATOM 0 H ARG A 31 -1.076 7.790 -4.714 1.00 0.73 H new ATOM 0 HA ARG A 31 -1.929 6.168 -2.604 1.00 0.59 H new ATOM 0 HB2 ARG A 31 -0.695 8.936 -2.718 1.00 0.61 H new ATOM 0 HB3 ARG A 31 -1.110 8.182 -1.191 1.00 0.61 H new ATOM 0 HG2 ARG A 31 0.315 6.273 -1.637 1.00 0.93 H new ATOM 0 HG3 ARG A 31 0.531 6.740 -3.312 1.00 0.93 H new ATOM 0 HD2 ARG A 31 2.564 7.303 -2.232 1.00 1.38 H new ATOM 0 HD3 ARG A 31 1.732 8.826 -2.479 1.00 1.38 H new ATOM 0 HE ARG A 31 1.118 7.747 0.142 1.00 2.31 H new ATOM 0 HH11 ARG A 31 3.513 9.533 -1.767 1.00 4.15 H new ATOM 0 HH12 ARG A 31 4.299 10.241 -0.352 1.00 4.15 H new ATOM 0 HH21 ARG A 31 2.227 8.562 1.981 1.00 4.60 H new ATOM 0 HH22 ARG A 31 3.569 9.691 1.770 1.00 4.60 H new ATOM 613 N ILE A 32 -3.832 8.863 -3.012 1.00 0.59 N ATOM 614 CA ILE A 32 -5.162 9.387 -2.685 1.00 0.64 C ATOM 615 C ILE A 32 -6.229 8.345 -3.057 1.00 0.74 C ATOM 616 O ILE A 32 -7.093 8.015 -2.243 1.00 0.81 O ATOM 617 CB ILE A 32 -5.398 10.753 -3.360 1.00 0.75 C ATOM 618 CG1 ILE A 32 -4.383 11.782 -2.822 1.00 0.97 C ATOM 619 CG2 ILE A 32 -6.834 11.239 -3.104 1.00 0.92 C ATOM 620 CD1 ILE A 32 -4.384 13.098 -3.605 1.00 2.18 C ATOM 0 H ILE A 32 -3.310 9.432 -3.679 1.00 0.59 H new ATOM 0 HA ILE A 32 -5.233 9.564 -1.612 1.00 0.64 H new ATOM 0 HB ILE A 32 -5.259 10.643 -4.436 1.00 0.75 H new ATOM 0 HG12 ILE A 32 -4.606 11.989 -1.775 1.00 0.97 H new ATOM 0 HG13 ILE A 32 -3.384 11.348 -2.855 1.00 0.97 H new ATOM 0 HG21 ILE A 32 -6.983 12.204 -3.588 1.00 0.92 H new ATOM 0 HG22 ILE A 32 -7.541 10.516 -3.511 1.00 0.92 H new ATOM 0 HG23 ILE A 32 -6.998 11.341 -2.031 1.00 0.92 H new ATOM 0 HD11 ILE A 32 -3.648 13.778 -3.175 1.00 2.18 H new ATOM 0 HD12 ILE A 32 -4.132 12.902 -4.647 1.00 2.18 H new ATOM 0 HD13 ILE A 32 -5.373 13.553 -3.551 1.00 2.18 H new ATOM 632 N GLU A 33 -6.108 7.748 -4.247 1.00 0.89 N ATOM 633 CA GLU A 33 -6.982 6.657 -4.664 1.00 1.16 C ATOM 634 C GLU A 33 -6.965 5.504 -3.661 1.00 1.13 C ATOM 635 O GLU A 33 -8.019 5.064 -3.217 1.00 1.22 O ATOM 636 CB GLU A 33 -6.622 6.155 -6.068 1.00 1.51 C ATOM 637 CG GLU A 33 -6.598 7.336 -7.034 1.00 1.66 C ATOM 638 CD GLU A 33 -6.678 6.938 -8.499 1.00 2.29 C ATOM 639 OE1 GLU A 33 -6.042 5.914 -8.831 1.00 2.94 O ATOM 640 OE2 GLU A 33 -7.337 7.673 -9.263 1.00 3.15 O ATOM 0 H GLU A 33 -5.406 8.008 -4.940 1.00 0.89 H new ATOM 0 HA GLU A 33 -7.995 7.057 -4.696 1.00 1.16 H new ATOM 0 HB2 GLU A 33 -5.650 5.663 -6.053 1.00 1.51 H new ATOM 0 HB3 GLU A 33 -7.349 5.414 -6.399 1.00 1.51 H new ATOM 0 HG2 GLU A 33 -7.432 7.999 -6.802 1.00 1.66 H new ATOM 0 HG3 GLU A 33 -5.683 7.906 -6.872 1.00 1.66 H new ATOM 647 N ILE A 34 -5.781 5.046 -3.276 1.00 1.03 N ATOM 648 CA ILE A 34 -5.634 3.888 -2.388 1.00 1.04 C ATOM 649 C ILE A 34 -6.223 4.215 -1.008 1.00 0.84 C ATOM 650 O ILE A 34 -6.985 3.435 -0.436 1.00 0.94 O ATOM 651 CB ILE A 34 -4.170 3.375 -2.348 1.00 1.10 C ATOM 652 CG1 ILE A 34 -3.996 2.048 -3.100 1.00 1.56 C ATOM 653 CG2 ILE A 34 -3.629 3.142 -0.939 1.00 1.24 C ATOM 654 CD1 ILE A 34 -3.887 2.307 -4.598 1.00 2.59 C ATOM 0 H ILE A 34 -4.896 5.461 -3.566 1.00 1.03 H new ATOM 0 HA ILE A 34 -6.207 3.050 -2.786 1.00 1.04 H new ATOM 0 HB ILE A 34 -3.612 4.180 -2.825 1.00 1.10 H new ATOM 0 HG12 ILE A 34 -3.102 1.534 -2.746 1.00 1.56 H new ATOM 0 HG13 ILE A 34 -4.842 1.392 -2.897 1.00 1.56 H new ATOM 0 HG21 ILE A 34 -2.601 2.784 -0.998 1.00 1.24 H new ATOM 0 HG22 ILE A 34 -3.656 4.077 -0.380 1.00 1.24 H new ATOM 0 HG23 ILE A 34 -4.243 2.398 -0.432 1.00 1.24 H new ATOM 0 HD11 ILE A 34 -3.764 1.360 -5.123 1.00 2.59 H new ATOM 0 HD12 ILE A 34 -4.793 2.801 -4.949 1.00 2.59 H new ATOM 0 HD13 ILE A 34 -3.026 2.946 -4.795 1.00 2.59 H new ATOM 666 N ALA A 35 -5.865 5.383 -0.476 1.00 0.68 N ATOM 667 CA ALA A 35 -6.318 5.879 0.812 1.00 0.67 C ATOM 668 C ALA A 35 -7.841 5.898 0.875 1.00 0.82 C ATOM 669 O ALA A 35 -8.425 5.406 1.842 1.00 0.93 O ATOM 670 CB ALA A 35 -5.709 7.264 1.035 1.00 0.62 C ATOM 0 H ALA A 35 -5.231 6.027 -0.949 1.00 0.68 H new ATOM 0 HA ALA A 35 -5.987 5.218 1.613 1.00 0.67 H new ATOM 0 HB1 ALA A 35 -6.037 7.655 1.998 1.00 0.62 H new ATOM 0 HB2 ALA A 35 -4.622 7.189 1.025 1.00 0.62 H new ATOM 0 HB3 ALA A 35 -6.034 7.936 0.241 1.00 0.62 H new ATOM 676 N HIS A 36 -8.471 6.445 -0.169 1.00 0.90 N ATOM 677 CA HIS A 36 -9.921 6.543 -0.247 1.00 1.14 C ATOM 678 C HIS A 36 -10.559 5.182 -0.523 1.00 1.28 C ATOM 679 O HIS A 36 -11.647 4.905 -0.029 1.00 1.54 O ATOM 680 CB HIS A 36 -10.328 7.571 -1.310 1.00 1.45 C ATOM 681 CG HIS A 36 -10.219 9.005 -0.847 1.00 1.09 C ATOM 682 ND1 HIS A 36 -11.260 9.905 -0.799 1.00 2.11 N ATOM 683 CD2 HIS A 36 -9.108 9.633 -0.347 1.00 2.13 C ATOM 684 CE1 HIS A 36 -10.780 11.053 -0.290 1.00 3.14 C ATOM 685 NE2 HIS A 36 -9.475 10.937 -0.003 1.00 3.23 N ATOM 0 H HIS A 36 -7.986 6.830 -0.979 1.00 0.90 H new ATOM 0 HA HIS A 36 -10.291 6.882 0.721 1.00 1.14 H new ATOM 0 HB2 HIS A 36 -9.701 7.435 -2.191 1.00 1.45 H new ATOM 0 HB3 HIS A 36 -11.356 7.375 -1.616 1.00 1.45 H new ATOM 0 HD2 HIS A 36 -8.125 9.198 -0.238 1.00 2.13 H new ATOM 0 HE1 HIS A 36 -11.366 11.947 -0.134 1.00 3.14 H new ATOM 0 HE2 HIS A 36 -8.870 11.658 0.389 1.00 3.23 H new ATOM 693 N ALA A 37 -9.902 4.349 -1.335 1.00 1.29 N ATOM 694 CA ALA A 37 -10.427 3.066 -1.775 1.00 1.51 C ATOM 695 C ALA A 37 -10.834 2.184 -0.598 1.00 1.49 C ATOM 696 O ALA A 37 -11.919 1.609 -0.627 1.00 1.98 O ATOM 697 CB ALA A 37 -9.403 2.345 -2.655 1.00 1.50 C ATOM 0 H ALA A 37 -8.975 4.556 -1.708 1.00 1.29 H new ATOM 0 HA ALA A 37 -11.325 3.262 -2.362 1.00 1.51 H new ATOM 0 HB1 ALA A 37 -9.810 1.386 -2.976 1.00 1.50 H new ATOM 0 HB2 ALA A 37 -9.180 2.956 -3.530 1.00 1.50 H new ATOM 0 HB3 ALA A 37 -8.488 2.178 -2.086 1.00 1.50 H new ATOM 703 N LEU A 38 -9.964 2.062 0.413 1.00 1.10 N ATOM 704 CA LEU A 38 -10.261 1.273 1.598 1.00 1.31 C ATOM 705 C LEU A 38 -10.650 2.208 2.752 1.00 1.49 C ATOM 706 O LEU A 38 -11.826 2.536 2.870 1.00 2.82 O ATOM 707 CB LEU A 38 -9.146 0.249 1.870 1.00 1.44 C ATOM 708 CG LEU A 38 -7.703 0.784 1.777 1.00 1.02 C ATOM 709 CD1 LEU A 38 -6.934 0.265 2.985 1.00 2.67 C ATOM 710 CD2 LEU A 38 -6.969 0.319 0.512 1.00 0.99 C ATOM 0 H LEU A 38 -9.046 2.506 0.426 1.00 1.10 H new ATOM 0 HA LEU A 38 -11.138 0.643 1.451 1.00 1.31 H new ATOM 0 HB2 LEU A 38 -9.296 -0.166 2.867 1.00 1.44 H new ATOM 0 HB3 LEU A 38 -9.254 -0.573 1.163 1.00 1.44 H new ATOM 0 HG LEU A 38 -7.755 1.872 1.745 1.00 1.02 H new ATOM 0 HD11 LEU A 38 -5.907 0.628 2.946 1.00 2.67 H new ATOM 0 HD12 LEU A 38 -7.410 0.620 3.899 1.00 2.67 H new ATOM 0 HD13 LEU A 38 -6.934 -0.825 2.975 1.00 2.67 H new ATOM 0 HD21 LEU A 38 -5.959 0.729 0.506 1.00 0.99 H new ATOM 0 HD22 LEU A 38 -6.919 -0.770 0.500 1.00 0.99 H new ATOM 0 HD23 LEU A 38 -7.507 0.667 -0.370 1.00 0.99 H new ATOM 722 N CYS A 39 -9.694 2.646 3.582 1.00 1.23 N ATOM 723 CA CYS A 39 -9.881 3.612 4.681 1.00 1.20 C ATOM 724 C CYS A 39 -8.570 3.760 5.465 1.00 1.15 C ATOM 725 O CYS A 39 -8.472 3.391 6.635 1.00 1.55 O ATOM 726 CB CYS A 39 -11.030 3.232 5.634 1.00 1.34 C ATOM 727 SG CYS A 39 -11.273 4.581 6.820 1.00 2.09 S ATOM 0 H CYS A 39 -8.729 2.326 3.506 1.00 1.23 H new ATOM 0 HA CYS A 39 -10.159 4.563 4.227 1.00 1.20 H new ATOM 0 HB2 CYS A 39 -11.946 3.055 5.070 1.00 1.34 H new ATOM 0 HB3 CYS A 39 -10.795 2.306 6.158 1.00 1.34 H new ATOM 0 HG CYS A 39 -10.163 4.802 7.460 1.00 2.09 H new ATOM 733 N LEU A 40 -7.529 4.247 4.790 1.00 0.75 N ATOM 734 CA LEU A 40 -6.162 4.387 5.299 1.00 0.71 C ATOM 735 C LEU A 40 -5.615 5.778 4.936 1.00 0.70 C ATOM 736 O LEU A 40 -6.289 6.534 4.242 1.00 0.75 O ATOM 737 CB LEU A 40 -5.276 3.265 4.719 1.00 0.71 C ATOM 738 CG LEU A 40 -4.968 2.151 5.730 1.00 0.75 C ATOM 739 CD1 LEU A 40 -6.124 1.211 6.022 1.00 1.29 C ATOM 740 CD2 LEU A 40 -3.753 1.323 5.293 1.00 1.03 C ATOM 0 H LEU A 40 -7.619 4.571 3.827 1.00 0.75 H new ATOM 0 HA LEU A 40 -6.159 4.295 6.385 1.00 0.71 H new ATOM 0 HB2 LEU A 40 -5.773 2.831 3.851 1.00 0.71 H new ATOM 0 HB3 LEU A 40 -4.339 3.697 4.367 1.00 0.71 H new ATOM 0 HG LEU A 40 -4.758 2.686 6.656 1.00 0.75 H new ATOM 0 HD11 LEU A 40 -5.808 0.460 6.746 1.00 1.29 H new ATOM 0 HD12 LEU A 40 -6.961 1.779 6.429 1.00 1.29 H new ATOM 0 HD13 LEU A 40 -6.434 0.718 5.100 1.00 1.29 H new ATOM 0 HD21 LEU A 40 -3.561 0.543 6.029 1.00 1.03 H new ATOM 0 HD22 LEU A 40 -3.954 0.866 4.324 1.00 1.03 H new ATOM 0 HD23 LEU A 40 -2.880 1.971 5.215 1.00 1.03 H new ATOM 752 N THR A 41 -4.401 6.113 5.398 1.00 0.78 N ATOM 753 CA THR A 41 -3.731 7.392 5.162 1.00 0.79 C ATOM 754 C THR A 41 -2.440 7.194 4.360 1.00 0.75 C ATOM 755 O THR A 41 -1.780 6.161 4.455 1.00 0.82 O ATOM 756 CB THR A 41 -3.420 8.093 6.492 1.00 0.89 C ATOM 757 OG1 THR A 41 -2.560 7.299 7.290 1.00 1.04 O ATOM 758 CG2 THR A 41 -4.697 8.381 7.281 1.00 1.48 C ATOM 0 H THR A 41 -3.843 5.475 5.966 1.00 0.78 H new ATOM 0 HA THR A 41 -4.406 8.021 4.582 1.00 0.79 H new ATOM 0 HB THR A 41 -2.930 9.036 6.249 1.00 0.89 H new ATOM 0 HG1 THR A 41 -2.373 7.764 8.132 1.00 1.04 H new ATOM 0 HG21 THR A 41 -4.442 8.878 8.217 1.00 1.48 H new ATOM 0 HG22 THR A 41 -5.350 9.027 6.694 1.00 1.48 H new ATOM 0 HG23 THR A 41 -5.211 7.444 7.496 1.00 1.48 H new ATOM 766 N GLU A 42 -2.056 8.203 3.585 1.00 0.75 N ATOM 767 CA GLU A 42 -1.040 8.149 2.549 1.00 0.83 C ATOM 768 C GLU A 42 0.332 7.871 3.137 1.00 0.65 C ATOM 769 O GLU A 42 1.181 7.266 2.476 1.00 0.66 O ATOM 770 CB GLU A 42 -0.994 9.475 1.775 1.00 1.13 C ATOM 771 CG GLU A 42 -2.299 9.793 1.032 1.00 2.45 C ATOM 772 CD GLU A 42 -3.339 10.526 1.878 1.00 3.81 C ATOM 773 OE1 GLU A 42 -3.171 10.542 3.119 1.00 4.39 O ATOM 774 OE2 GLU A 42 -4.273 11.066 1.255 1.00 5.19 O ATOM 0 H GLU A 42 -2.471 9.131 3.671 1.00 0.75 H new ATOM 0 HA GLU A 42 -1.305 7.336 1.873 1.00 0.83 H new ATOM 0 HB2 GLU A 42 -0.774 10.285 2.470 1.00 1.13 H new ATOM 0 HB3 GLU A 42 -0.175 9.440 1.057 1.00 1.13 H new ATOM 0 HG2 GLU A 42 -2.067 10.399 0.156 1.00 2.45 H new ATOM 0 HG3 GLU A 42 -2.733 8.862 0.669 1.00 2.45 H new ATOM 781 N ARG A 43 0.592 8.381 4.340 1.00 0.67 N ATOM 782 CA ARG A 43 1.828 8.079 5.040 1.00 0.67 C ATOM 783 C ARG A 43 1.825 6.605 5.435 1.00 0.57 C ATOM 784 O ARG A 43 2.800 5.907 5.161 1.00 0.68 O ATOM 785 CB ARG A 43 2.037 9.019 6.239 1.00 0.74 C ATOM 786 CG ARG A 43 3.124 10.053 5.911 1.00 2.50 C ATOM 787 CD ARG A 43 3.218 11.145 6.987 1.00 3.11 C ATOM 788 NE ARG A 43 4.455 11.940 6.863 1.00 4.62 N ATOM 789 CZ ARG A 43 4.723 12.847 5.908 1.00 6.26 C ATOM 790 NH1 ARG A 43 3.808 13.115 4.970 1.00 7.35 N ATOM 791 NH2 ARG A 43 5.903 13.476 5.890 1.00 7.57 N ATOM 0 H ARG A 43 -0.039 9.004 4.845 1.00 0.67 H new ATOM 0 HA ARG A 43 2.678 8.253 4.380 1.00 0.67 H new ATOM 0 HB2 ARG A 43 1.103 9.525 6.482 1.00 0.74 H new ATOM 0 HB3 ARG A 43 2.325 8.442 7.118 1.00 0.74 H new ATOM 0 HG2 ARG A 43 4.087 9.551 5.818 1.00 2.50 H new ATOM 0 HG3 ARG A 43 2.909 10.512 4.946 1.00 2.50 H new ATOM 0 HD2 ARG A 43 2.354 11.805 6.910 1.00 3.11 H new ATOM 0 HD3 ARG A 43 3.180 10.685 7.974 1.00 3.11 H new ATOM 0 HE ARG A 43 5.175 11.787 7.569 1.00 4.62 H new ATOM 0 HH11 ARG A 43 2.910 12.632 4.981 1.00 7.35 H new ATOM 0 HH12 ARG A 43 4.008 13.803 4.244 1.00 7.35 H new ATOM 0 HH21 ARG A 43 6.603 13.268 6.602 1.00 7.57 H new ATOM 0 HH22 ARG A 43 6.103 14.164 5.164 1.00 7.57 H new ATOM 805 N GLN A 44 0.738 6.113 6.038 1.00 0.49 N ATOM 806 CA GLN A 44 0.762 4.740 6.539 1.00 0.52 C ATOM 807 C GLN A 44 0.810 3.760 5.360 1.00 0.50 C ATOM 808 O GLN A 44 1.519 2.758 5.398 1.00 0.48 O ATOM 809 CB GLN A 44 -0.348 4.476 7.570 1.00 0.84 C ATOM 810 CG GLN A 44 -1.613 3.830 7.004 1.00 1.11 C ATOM 811 CD GLN A 44 -2.703 3.723 8.062 1.00 1.70 C ATOM 812 OE1 GLN A 44 -2.954 2.651 8.601 1.00 2.79 O ATOM 813 NE2 GLN A 44 -3.380 4.829 8.353 1.00 2.62 N ATOM 0 H GLN A 44 -0.134 6.621 6.186 1.00 0.49 H new ATOM 0 HA GLN A 44 1.676 4.574 7.109 1.00 0.52 H new ATOM 0 HB2 GLN A 44 0.051 3.833 8.355 1.00 0.84 H new ATOM 0 HB3 GLN A 44 -0.620 5.421 8.040 1.00 0.84 H new ATOM 0 HG2 GLN A 44 -1.978 4.418 6.162 1.00 1.11 H new ATOM 0 HG3 GLN A 44 -1.376 2.837 6.621 1.00 1.11 H new ATOM 0 HE21 GLN A 44 -3.148 5.706 7.888 1.00 2.62 H new ATOM 0 HE22 GLN A 44 -4.132 4.800 9.042 1.00 2.62 H new ATOM 822 N ILE A 45 0.119 4.115 4.274 1.00 0.53 N ATOM 823 CA ILE A 45 0.204 3.450 2.987 1.00 0.46 C ATOM 824 C ILE A 45 1.640 3.453 2.488 1.00 0.43 C ATOM 825 O ILE A 45 2.161 2.387 2.177 1.00 0.50 O ATOM 826 CB ILE A 45 -0.766 4.130 2.013 1.00 0.56 C ATOM 827 CG1 ILE A 45 -2.161 3.563 2.303 1.00 0.77 C ATOM 828 CG2 ILE A 45 -0.408 3.919 0.533 1.00 0.62 C ATOM 829 CD1 ILE A 45 -3.272 4.567 2.031 1.00 1.54 C ATOM 0 H ILE A 45 -0.534 4.899 4.274 1.00 0.53 H new ATOM 0 HA ILE A 45 -0.089 2.404 3.076 1.00 0.46 H new ATOM 0 HB ILE A 45 -0.716 5.207 2.170 1.00 0.56 H new ATOM 0 HG12 ILE A 45 -2.322 2.675 1.692 1.00 0.77 H new ATOM 0 HG13 ILE A 45 -2.210 3.246 3.345 1.00 0.77 H new ATOM 0 HG21 ILE A 45 -1.139 4.429 -0.094 1.00 0.62 H new ATOM 0 HG22 ILE A 45 0.584 4.325 0.337 1.00 0.62 H new ATOM 0 HG23 ILE A 45 -0.415 2.853 0.305 1.00 0.62 H new ATOM 0 HD11 ILE A 45 -4.237 4.111 2.254 1.00 1.54 H new ATOM 0 HD12 ILE A 45 -3.131 5.445 2.661 1.00 1.54 H new ATOM 0 HD13 ILE A 45 -3.245 4.865 0.983 1.00 1.54 H new ATOM 841 N LYS A 46 2.301 4.611 2.394 1.00 0.47 N ATOM 842 CA LYS A 46 3.681 4.614 1.936 1.00 0.64 C ATOM 843 C LYS A 46 4.570 3.738 2.822 1.00 0.59 C ATOM 844 O LYS A 46 5.414 3.020 2.279 1.00 0.67 O ATOM 845 CB LYS A 46 4.202 6.042 1.771 1.00 0.90 C ATOM 846 CG LYS A 46 5.610 6.173 1.162 1.00 1.06 C ATOM 847 CD LYS A 46 5.723 5.926 -0.358 1.00 2.85 C ATOM 848 CE LYS A 46 5.731 4.471 -0.864 1.00 4.55 C ATOM 849 NZ LYS A 46 6.614 3.592 -0.070 1.00 5.32 N ATOM 0 H LYS A 46 1.913 5.527 2.622 1.00 0.47 H new ATOM 0 HA LYS A 46 3.716 4.161 0.945 1.00 0.64 H new ATOM 0 HB2 LYS A 46 3.502 6.594 1.144 1.00 0.90 H new ATOM 0 HB3 LYS A 46 4.203 6.524 2.749 1.00 0.90 H new ATOM 0 HG2 LYS A 46 5.983 7.175 1.375 1.00 1.06 H new ATOM 0 HG3 LYS A 46 6.270 5.472 1.673 1.00 1.06 H new ATOM 0 HD2 LYS A 46 4.893 6.441 -0.841 1.00 2.85 H new ATOM 0 HD3 LYS A 46 6.639 6.403 -0.705 1.00 2.85 H new ATOM 0 HE2 LYS A 46 4.715 4.077 -0.838 1.00 4.55 H new ATOM 0 HE3 LYS A 46 6.052 4.455 -1.905 1.00 4.55 H new ATOM 0 HZ1 LYS A 46 6.959 2.815 -0.669 1.00 5.32 H new ATOM 0 HZ2 LYS A 46 7.423 4.141 0.285 1.00 5.32 H new ATOM 0 HZ3 LYS A 46 6.082 3.200 0.733 1.00 5.32 H new ATOM 863 N ILE A 47 4.398 3.781 4.146 1.00 0.56 N ATOM 864 CA ILE A 47 5.143 2.924 5.060 1.00 0.60 C ATOM 865 C ILE A 47 4.878 1.446 4.740 1.00 0.50 C ATOM 866 O ILE A 47 5.828 0.688 4.533 1.00 0.58 O ATOM 867 CB ILE A 47 4.864 3.318 6.530 1.00 0.67 C ATOM 868 CG1 ILE A 47 5.868 4.382 7.018 1.00 0.94 C ATOM 869 CG2 ILE A 47 4.980 2.131 7.499 1.00 0.68 C ATOM 870 CD1 ILE A 47 5.706 5.760 6.375 1.00 1.90 C ATOM 0 H ILE A 47 3.741 4.409 4.609 1.00 0.56 H new ATOM 0 HA ILE A 47 6.213 3.073 4.918 1.00 0.60 H new ATOM 0 HB ILE A 47 3.842 3.698 6.533 1.00 0.67 H new ATOM 0 HG12 ILE A 47 5.768 4.487 8.098 1.00 0.94 H new ATOM 0 HG13 ILE A 47 6.879 4.023 6.825 1.00 0.94 H new ATOM 0 HG21 ILE A 47 4.774 2.469 8.515 1.00 0.68 H new ATOM 0 HG22 ILE A 47 4.261 1.361 7.219 1.00 0.68 H new ATOM 0 HG23 ILE A 47 5.988 1.720 7.451 1.00 0.68 H new ATOM 0 HD11 ILE A 47 6.455 6.441 6.780 1.00 1.90 H new ATOM 0 HD12 ILE A 47 5.838 5.676 5.296 1.00 1.90 H new ATOM 0 HD13 ILE A 47 4.710 6.147 6.590 1.00 1.90 H new ATOM 882 N TRP A 48 3.616 1.015 4.670 1.00 0.39 N ATOM 883 CA TRP A 48 3.290 -0.379 4.386 1.00 0.36 C ATOM 884 C TRP A 48 3.838 -0.776 3.003 1.00 0.38 C ATOM 885 O TRP A 48 4.531 -1.783 2.890 1.00 0.42 O ATOM 886 CB TRP A 48 1.786 -0.635 4.586 1.00 0.33 C ATOM 887 CG TRP A 48 1.316 -2.053 4.390 1.00 0.33 C ATOM 888 CD1 TRP A 48 0.981 -2.955 5.342 1.00 0.41 C ATOM 889 CD2 TRP A 48 1.079 -2.730 3.128 1.00 0.34 C ATOM 890 NE1 TRP A 48 0.529 -4.121 4.742 1.00 0.44 N ATOM 891 CE2 TRP A 48 0.600 -4.056 3.364 1.00 0.41 C ATOM 892 CE3 TRP A 48 1.100 -2.282 1.802 1.00 0.43 C ATOM 893 CZ2 TRP A 48 0.229 -4.913 2.304 1.00 0.49 C ATOM 894 CZ3 TRP A 48 0.847 -3.147 0.742 1.00 0.52 C ATOM 895 CH2 TRP A 48 0.442 -4.460 0.998 1.00 0.52 C ATOM 0 H TRP A 48 2.803 1.616 4.807 1.00 0.39 H new ATOM 0 HA TRP A 48 3.785 -1.039 5.099 1.00 0.36 H new ATOM 0 HB2 TRP A 48 1.517 -0.322 5.595 1.00 0.33 H new ATOM 0 HB3 TRP A 48 1.236 0.006 3.897 1.00 0.33 H new ATOM 0 HD1 TRP A 48 1.054 -2.792 6.407 1.00 0.41 H new ATOM 0 HE1 TRP A 48 0.185 -4.931 5.258 1.00 0.44 H new ATOM 0 HE3 TRP A 48 1.317 -1.244 1.598 1.00 0.43 H new ATOM 0 HZ2 TRP A 48 -0.204 -5.884 2.495 1.00 0.49 H new ATOM 0 HZ3 TRP A 48 0.963 -2.805 -0.276 1.00 0.52 H new ATOM 0 HH2 TRP A 48 0.291 -5.138 0.171 1.00 0.52 H new ATOM 906 N PHE A 49 3.618 0.043 1.965 1.00 0.39 N ATOM 907 CA PHE A 49 4.179 -0.159 0.624 1.00 0.49 C ATOM 908 C PHE A 49 5.717 -0.174 0.633 1.00 0.62 C ATOM 909 O PHE A 49 6.304 -0.659 -0.335 1.00 0.91 O ATOM 910 CB PHE A 49 3.669 0.891 -0.397 1.00 0.55 C ATOM 911 CG PHE A 49 2.469 0.481 -1.246 1.00 0.58 C ATOM 912 CD1 PHE A 49 1.214 0.325 -0.630 1.00 0.56 C ATOM 913 CD2 PHE A 49 2.598 0.231 -2.626 1.00 0.68 C ATOM 914 CE1 PHE A 49 0.134 -0.218 -1.348 1.00 0.62 C ATOM 915 CE2 PHE A 49 1.513 -0.297 -3.348 1.00 0.75 C ATOM 916 CZ PHE A 49 0.293 -0.558 -2.700 1.00 0.72 C ATOM 0 H PHE A 49 3.036 0.877 2.036 1.00 0.39 H new ATOM 0 HA PHE A 49 3.827 -1.140 0.306 1.00 0.49 H new ATOM 0 HB2 PHE A 49 3.409 1.799 0.147 1.00 0.55 H new ATOM 0 HB3 PHE A 49 4.491 1.145 -1.066 1.00 0.55 H new ATOM 0 HD1 PHE A 49 1.079 0.624 0.399 1.00 0.56 H new ATOM 0 HD2 PHE A 49 3.529 0.445 -3.129 1.00 0.68 H new ATOM 0 HE1 PHE A 49 -0.817 -0.373 -0.860 1.00 0.62 H new ATOM 0 HE2 PHE A 49 1.617 -0.503 -4.403 1.00 0.75 H new ATOM 0 HZ PHE A 49 -0.520 -1.019 -3.241 1.00 0.72 H new ATOM 926 N GLN A 50 6.384 0.412 1.638 1.00 0.62 N ATOM 927 CA GLN A 50 7.835 0.347 1.792 1.00 0.74 C ATOM 928 C GLN A 50 8.224 -0.989 2.441 1.00 0.61 C ATOM 929 O GLN A 50 8.997 -1.766 1.878 1.00 0.74 O ATOM 930 CB GLN A 50 8.340 1.576 2.567 1.00 0.94 C ATOM 931 CG GLN A 50 9.867 1.609 2.720 1.00 1.00 C ATOM 932 CD GLN A 50 10.336 0.937 4.007 1.00 2.38 C ATOM 933 OE1 GLN A 50 10.787 -0.201 3.990 1.00 4.06 O ATOM 934 NE2 GLN A 50 10.232 1.640 5.131 1.00 2.48 N ATOM 0 H GLN A 50 5.921 0.949 2.372 1.00 0.62 H new ATOM 0 HA GLN A 50 8.323 0.379 0.818 1.00 0.74 H new ATOM 0 HB2 GLN A 50 8.013 2.480 2.054 1.00 0.94 H new ATOM 0 HB3 GLN A 50 7.882 1.587 3.556 1.00 0.94 H new ATOM 0 HG2 GLN A 50 10.326 1.112 1.865 1.00 1.00 H new ATOM 0 HG3 GLN A 50 10.209 2.644 2.708 1.00 1.00 H new ATOM 0 HE21 GLN A 50 9.851 2.586 5.107 1.00 2.48 H new ATOM 0 HE22 GLN A 50 10.533 1.233 6.017 1.00 2.48 H new ATOM 943 N ASN A 51 7.630 -1.290 3.595 1.00 0.50 N ATOM 944 CA ASN A 51 7.899 -2.522 4.329 1.00 0.48 C ATOM 945 C ASN A 51 7.636 -3.745 3.451 1.00 0.50 C ATOM 946 O ASN A 51 8.442 -4.671 3.419 1.00 0.70 O ATOM 947 CB ASN A 51 7.070 -2.581 5.618 1.00 0.62 C ATOM 948 CG ASN A 51 7.663 -1.687 6.702 1.00 1.67 C ATOM 949 OD1 ASN A 51 8.348 -2.162 7.599 1.00 2.61 O ATOM 950 ND2 ASN A 51 7.416 -0.383 6.632 1.00 2.85 N ATOM 0 H ASN A 51 6.946 -0.683 4.047 1.00 0.50 H new ATOM 0 HA ASN A 51 8.953 -2.529 4.608 1.00 0.48 H new ATOM 0 HB2 ASN A 51 6.046 -2.271 5.408 1.00 0.62 H new ATOM 0 HB3 ASN A 51 7.025 -3.609 5.977 1.00 0.62 H new ATOM 0 HD21 ASN A 51 7.800 0.247 7.336 1.00 2.85 H new ATOM 0 HD22 ASN A 51 6.842 -0.013 5.874 1.00 2.85 H new ATOM 957 N ARG A 52 6.541 -3.731 2.690 1.00 0.45 N ATOM 958 CA ARG A 52 6.141 -4.780 1.792 1.00 0.57 C ATOM 959 C ARG A 52 7.092 -4.926 0.591 1.00 0.81 C ATOM 960 O ARG A 52 6.993 -5.925 -0.118 1.00 1.51 O ATOM 961 CB ARG A 52 4.708 -4.404 1.397 1.00 0.59 C ATOM 962 CG ARG A 52 4.004 -5.315 0.441 1.00 0.63 C ATOM 963 CD ARG A 52 3.802 -6.710 1.029 1.00 2.10 C ATOM 964 NE ARG A 52 3.218 -7.552 -0.002 1.00 2.82 N ATOM 965 CZ ARG A 52 2.519 -8.680 0.197 1.00 4.28 C ATOM 966 NH1 ARG A 52 2.282 -9.118 1.434 1.00 5.47 N ATOM 967 NH2 ARG A 52 2.003 -9.380 -0.813 1.00 5.12 N ATOM 0 H ARG A 52 5.889 -2.947 2.693 1.00 0.45 H new ATOM 0 HA ARG A 52 6.184 -5.766 2.255 1.00 0.57 H new ATOM 0 HB2 ARG A 52 4.111 -4.342 2.307 1.00 0.59 H new ATOM 0 HB3 ARG A 52 4.728 -3.405 0.960 1.00 0.59 H new ATOM 0 HG2 ARG A 52 3.036 -4.888 0.178 1.00 0.63 H new ATOM 0 HG3 ARG A 52 4.580 -5.389 -0.481 1.00 0.63 H new ATOM 0 HD2 ARG A 52 4.753 -7.123 1.365 1.00 2.10 H new ATOM 0 HD3 ARG A 52 3.148 -6.665 1.900 1.00 2.10 H new ATOM 0 HE ARG A 52 3.352 -7.257 -0.969 1.00 2.82 H new ATOM 0 HH11 ARG A 52 2.633 -8.595 2.236 1.00 5.47 H new ATOM 0 HH12 ARG A 52 1.750 -9.976 1.578 1.00 5.47 H new ATOM 0 HH21 ARG A 52 2.134 -9.062 -1.773 1.00 5.12 H new ATOM 0 HH22 ARG A 52 1.477 -10.233 -0.626 1.00 5.12 H new ATOM 981 N ARG A 53 7.987 -3.957 0.328 1.00 0.70 N ATOM 982 CA ARG A 53 8.875 -3.990 -0.835 1.00 0.83 C ATOM 983 C ARG A 53 10.365 -4.120 -0.479 1.00 0.51 C ATOM 984 O ARG A 53 11.149 -4.569 -1.318 1.00 0.51 O ATOM 985 CB ARG A 53 8.563 -2.825 -1.792 1.00 1.38 C ATOM 986 CG ARG A 53 9.295 -1.549 -1.415 1.00 1.70 C ATOM 987 CD ARG A 53 9.134 -0.407 -2.411 1.00 1.93 C ATOM 988 NE ARG A 53 7.710 -0.148 -2.618 1.00 2.79 N ATOM 989 CZ ARG A 53 7.163 0.008 -3.825 1.00 3.71 C ATOM 990 NH1 ARG A 53 7.909 0.431 -4.846 1.00 4.20 N ATOM 991 NH2 ARG A 53 5.879 -0.290 -4.015 1.00 5.02 N ATOM 0 H ARG A 53 8.110 -3.134 0.917 1.00 0.70 H new ATOM 0 HA ARG A 53 8.663 -4.914 -1.373 1.00 0.83 H new ATOM 0 HB2 ARG A 53 8.837 -3.110 -2.808 1.00 1.38 H new ATOM 0 HB3 ARG A 53 7.489 -2.637 -1.792 1.00 1.38 H new ATOM 0 HG2 ARG A 53 8.939 -1.216 -0.440 1.00 1.70 H new ATOM 0 HG3 ARG A 53 10.356 -1.773 -1.307 1.00 1.70 H new ATOM 0 HD2 ARG A 53 9.629 0.490 -2.038 1.00 1.93 H new ATOM 0 HD3 ARG A 53 9.611 -0.664 -3.357 1.00 1.93 H new ATOM 0 HE ARG A 53 7.105 -0.083 -1.799 1.00 2.79 H new ATOM 0 HH11 ARG A 53 8.898 0.635 -4.705 1.00 4.20 H new ATOM 0 HH12 ARG A 53 7.490 0.550 -5.769 1.00 4.20 H new ATOM 0 HH21 ARG A 53 5.316 -0.637 -3.239 1.00 5.02 H new ATOM 0 HH22 ARG A 53 5.459 -0.171 -4.937 1.00 5.02 H new ATOM 1005 N MET A 54 10.807 -3.757 0.734 1.00 0.55 N ATOM 1006 CA MET A 54 11.992 -4.381 1.282 1.00 0.65 C ATOM 1007 C MET A 54 11.817 -5.907 1.124 1.00 0.66 C ATOM 1008 O MET A 54 10.710 -6.432 1.196 1.00 0.69 O ATOM 1009 CB MET A 54 12.197 -3.893 2.733 1.00 0.79 C ATOM 1010 CG MET A 54 12.548 -5.045 3.671 1.00 0.89 C ATOM 1011 SD MET A 54 12.955 -4.668 5.395 1.00 1.36 S ATOM 1012 CE MET A 54 14.722 -4.333 5.245 1.00 2.91 C ATOM 0 H MET A 54 10.369 -3.055 1.330 1.00 0.55 H new ATOM 0 HA MET A 54 12.907 -4.105 0.757 1.00 0.65 H new ATOM 0 HB2 MET A 54 12.992 -3.148 2.758 1.00 0.79 H new ATOM 0 HB3 MET A 54 11.289 -3.402 3.084 1.00 0.79 H new ATOM 0 HG2 MET A 54 11.706 -5.737 3.674 1.00 0.89 H new ATOM 0 HG3 MET A 54 13.396 -5.576 3.239 1.00 0.89 H new ATOM 0 HE1 MET A 54 15.129 -4.083 6.225 1.00 2.91 H new ATOM 0 HE2 MET A 54 15.228 -5.217 4.856 1.00 2.91 H new ATOM 0 HE3 MET A 54 14.877 -3.497 4.563 1.00 2.91 H new ATOM 1022 N LYS A 55 12.917 -6.597 0.822 1.00 0.89 N ATOM 1023 CA LYS A 55 12.965 -8.009 0.465 1.00 1.06 C ATOM 1024 C LYS A 55 12.575 -8.264 -0.997 1.00 0.95 C ATOM 1025 O LYS A 55 12.864 -9.327 -1.531 1.00 1.34 O ATOM 1026 CB LYS A 55 12.321 -8.932 1.523 1.00 1.36 C ATOM 1027 CG LYS A 55 11.113 -9.758 1.048 1.00 1.76 C ATOM 1028 CD LYS A 55 10.702 -10.811 2.086 1.00 2.37 C ATOM 1029 CE LYS A 55 11.403 -12.170 1.898 1.00 2.94 C ATOM 1030 NZ LYS A 55 12.883 -12.112 1.966 1.00 3.78 N ATOM 0 H LYS A 55 13.840 -6.163 0.820 1.00 0.89 H new ATOM 0 HA LYS A 55 14.011 -8.314 0.499 1.00 1.06 H new ATOM 0 HB2 LYS A 55 13.084 -9.618 1.891 1.00 1.36 H new ATOM 0 HB3 LYS A 55 12.008 -8.320 2.369 1.00 1.36 H new ATOM 0 HG2 LYS A 55 10.272 -9.093 0.852 1.00 1.76 H new ATOM 0 HG3 LYS A 55 11.356 -10.251 0.107 1.00 1.76 H new ATOM 0 HD2 LYS A 55 10.925 -10.432 3.083 1.00 2.37 H new ATOM 0 HD3 LYS A 55 9.623 -10.958 2.034 1.00 2.37 H new ATOM 0 HE2 LYS A 55 11.043 -12.859 2.662 1.00 2.94 H new ATOM 0 HE3 LYS A 55 11.112 -12.584 0.933 1.00 2.94 H new ATOM 0 HZ1 LYS A 55 13.265 -13.077 2.035 1.00 3.78 H new ATOM 0 HZ2 LYS A 55 13.252 -11.653 1.109 1.00 3.78 H new ATOM 0 HZ3 LYS A 55 13.171 -11.565 2.803 1.00 3.78 H new ATOM 1044 N TRP A 56 11.986 -7.283 -1.684 1.00 0.72 N ATOM 1045 CA TRP A 56 11.889 -7.292 -3.131 1.00 0.77 C ATOM 1046 C TRP A 56 13.030 -6.413 -3.650 1.00 0.80 C ATOM 1047 O TRP A 56 14.019 -6.923 -4.178 1.00 0.99 O ATOM 1048 CB TRP A 56 10.476 -6.847 -3.531 1.00 0.87 C ATOM 1049 CG TRP A 56 10.162 -6.936 -4.982 1.00 1.04 C ATOM 1050 CD1 TRP A 56 9.693 -8.032 -5.611 1.00 1.23 C ATOM 1051 CD2 TRP A 56 10.261 -5.900 -5.995 1.00 1.35 C ATOM 1052 NE1 TRP A 56 9.550 -7.767 -6.956 1.00 1.45 N ATOM 1053 CE2 TRP A 56 9.873 -6.457 -7.249 1.00 1.53 C ATOM 1054 CE3 TRP A 56 10.624 -4.538 -5.972 1.00 1.74 C ATOM 1055 CZ2 TRP A 56 9.861 -5.704 -8.430 1.00 1.92 C ATOM 1056 CZ3 TRP A 56 10.600 -3.767 -7.150 1.00 2.21 C ATOM 1057 CH2 TRP A 56 10.218 -4.346 -8.375 1.00 2.25 C ATOM 0 H TRP A 56 11.565 -6.464 -1.246 1.00 0.72 H new ATOM 0 HA TRP A 56 12.012 -8.277 -3.581 1.00 0.77 H new ATOM 0 HB2 TRP A 56 9.755 -7.453 -2.983 1.00 0.87 H new ATOM 0 HB3 TRP A 56 10.334 -5.815 -3.209 1.00 0.87 H new ATOM 0 HD1 TRP A 56 9.464 -8.974 -5.134 1.00 1.23 H new ATOM 0 HE1 TRP A 56 9.244 -8.452 -7.647 1.00 1.45 H new ATOM 0 HE3 TRP A 56 10.924 -4.081 -5.041 1.00 1.74 H new ATOM 0 HZ2 TRP A 56 9.582 -6.160 -9.368 1.00 1.92 H new ATOM 0 HZ3 TRP A 56 10.877 -2.724 -7.113 1.00 2.21 H new ATOM 0 HH2 TRP A 56 10.199 -3.746 -9.273 1.00 2.25 H new