USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 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 51 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Set 1.2: A 54 MET CE :methyl -175:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.36 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.71 K(o=-1.7,f=-2.8) USER MOD Single : A 13 THR OG1 : rot -63:sc= 0.379 USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.0381 (180deg=-0.219) USER MOD Single : A 21 HIS : no HD1:sc= -0.0438 X(o=-0.044,f=0) USER MOD Single : A 23 ASN : amide:sc= -1.11 K(o=-1.1,f=-4.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -148:sc= -0.742 USER MOD Single : A 36 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.015) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 160:sc= -0.885 USER MOD Single : A 44 GLN : amide:sc= -1.35 K(o=-1.4,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= 1.2 (180deg=0.102) USER MOD Single : A 50 GLN : amide:sc=-0.000525 X(o=-0.00052,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -4.323 -3.502 11.560 1.00 0.81 N ATOM 153 CA TYR A 8 -5.003 -3.403 10.273 1.00 0.69 C ATOM 154 C TYR A 8 -6.068 -4.498 10.142 1.00 0.71 C ATOM 155 O TYR A 8 -5.990 -5.537 10.794 1.00 0.89 O ATOM 156 CB TYR A 8 -4.001 -3.400 9.108 1.00 0.69 C ATOM 157 CG TYR A 8 -2.760 -2.570 9.376 1.00 0.78 C ATOM 158 CD1 TYR A 8 -2.892 -1.226 9.780 1.00 1.88 C ATOM 159 CD2 TYR A 8 -1.506 -3.202 9.463 1.00 2.01 C ATOM 160 CE1 TYR A 8 -1.779 -0.518 10.256 1.00 1.89 C ATOM 161 CE2 TYR A 8 -0.421 -2.527 10.047 1.00 2.24 C ATOM 162 CZ TYR A 8 -0.563 -1.189 10.446 1.00 1.30 C ATOM 163 OH TYR A 8 0.486 -0.547 11.032 1.00 1.67 O ATOM 0 HA TYR A 8 -5.523 -2.446 10.226 1.00 0.69 H new ATOM 0 HB2 TYR A 8 -3.702 -4.426 8.894 1.00 0.69 H new ATOM 0 HB3 TYR A 8 -4.496 -3.020 8.215 1.00 0.69 H new ATOM 0 HD1 TYR A 8 -3.854 -0.739 9.723 1.00 1.88 H new ATOM 0 HD2 TYR A 8 -1.378 -4.204 9.082 1.00 2.01 H new ATOM 0 HE1 TYR A 8 -1.858 0.537 10.475 1.00 1.89 H new ATOM 0 HE2 TYR A 8 0.521 -3.037 10.189 1.00 2.24 H new ATOM 0 HH TYR A 8 1.252 -1.156 11.089 1.00 1.67 H new ATOM 173 N THR A 9 -7.086 -4.266 9.310 1.00 0.68 N ATOM 174 CA THR A 9 -8.055 -5.302 8.989 1.00 0.78 C ATOM 175 C THR A 9 -7.473 -6.121 7.844 1.00 0.75 C ATOM 176 O THR A 9 -6.670 -5.609 7.061 1.00 0.66 O ATOM 177 CB THR A 9 -9.412 -4.678 8.632 1.00 0.88 C ATOM 178 OG1 THR A 9 -9.263 -3.745 7.584 1.00 0.96 O ATOM 179 CG2 THR A 9 -10.027 -3.970 9.842 1.00 0.89 C ATOM 0 H THR A 9 -7.256 -3.371 8.851 1.00 0.68 H new ATOM 0 HA THR A 9 -8.239 -5.953 9.844 1.00 0.78 H new ATOM 0 HB THR A 9 -10.073 -5.485 8.317 1.00 0.88 H new ATOM 0 HG1 THR A 9 -10.136 -3.356 7.366 1.00 0.96 H new ATOM 0 HG21 THR A 9 -10.987 -3.537 9.561 1.00 0.89 H new ATOM 0 HG22 THR A 9 -10.175 -4.689 10.648 1.00 0.89 H new ATOM 0 HG23 THR A 9 -9.357 -3.179 10.180 1.00 0.89 H new ATOM 187 N ARG A 10 -7.889 -7.385 7.711 1.00 0.88 N ATOM 188 CA ARG A 10 -7.462 -8.184 6.577 1.00 0.89 C ATOM 189 C ARG A 10 -7.799 -7.437 5.291 1.00 0.86 C ATOM 190 O ARG A 10 -6.966 -7.349 4.400 1.00 0.86 O ATOM 191 CB ARG A 10 -8.093 -9.582 6.615 1.00 1.07 C ATOM 192 CG ARG A 10 -7.526 -10.453 5.482 1.00 1.26 C ATOM 193 CD ARG A 10 -8.369 -10.429 4.196 1.00 2.73 C ATOM 194 NE ARG A 10 -9.252 -11.604 4.152 1.00 3.19 N ATOM 195 CZ ARG A 10 -9.201 -12.561 3.214 1.00 4.16 C ATOM 196 NH1 ARG A 10 -9.010 -12.233 1.932 1.00 5.37 N ATOM 197 NH2 ARG A 10 -9.328 -13.843 3.575 1.00 4.60 N ATOM 0 H ARG A 10 -8.509 -7.862 8.365 1.00 0.88 H new ATOM 0 HA ARG A 10 -6.383 -8.334 6.620 1.00 0.89 H new ATOM 0 HB2 ARG A 10 -7.895 -10.052 7.578 1.00 1.07 H new ATOM 0 HB3 ARG A 10 -9.176 -9.503 6.515 1.00 1.07 H new ATOM 0 HG2 ARG A 10 -6.516 -10.116 5.249 1.00 1.26 H new ATOM 0 HG3 ARG A 10 -7.446 -11.482 5.833 1.00 1.26 H new ATOM 0 HD2 ARG A 10 -8.963 -9.516 4.158 1.00 2.73 H new ATOM 0 HD3 ARG A 10 -7.716 -10.422 3.323 1.00 2.73 H new ATOM 0 HE ARG A 10 -9.953 -11.698 4.887 1.00 3.19 H new ATOM 0 HH11 ARG A 10 -8.903 -11.254 1.667 1.00 5.37 H new ATOM 0 HH12 ARG A 10 -8.971 -12.962 1.219 1.00 5.37 H new ATOM 0 HH21 ARG A 10 -9.462 -14.086 4.557 1.00 4.60 H new ATOM 0 HH22 ARG A 10 -9.291 -14.578 2.869 1.00 4.60 H new ATOM 211 N TYR A 11 -9.006 -6.866 5.222 1.00 0.89 N ATOM 212 CA TYR A 11 -9.450 -6.061 4.091 1.00 0.96 C ATOM 213 C TYR A 11 -8.439 -4.958 3.751 1.00 0.81 C ATOM 214 O TYR A 11 -8.216 -4.654 2.580 1.00 0.99 O ATOM 215 CB TYR A 11 -10.828 -5.462 4.395 1.00 1.09 C ATOM 216 CG TYR A 11 -11.318 -4.516 3.315 1.00 1.37 C ATOM 217 CD1 TYR A 11 -11.651 -5.019 2.044 1.00 1.61 C ATOM 218 CD2 TYR A 11 -11.292 -3.126 3.532 1.00 2.96 C ATOM 219 CE1 TYR A 11 -11.955 -4.136 0.995 1.00 1.63 C ATOM 220 CE2 TYR A 11 -11.606 -2.243 2.484 1.00 3.34 C ATOM 221 CZ TYR A 11 -11.924 -2.749 1.212 1.00 2.08 C ATOM 222 OH TYR A 11 -12.270 -1.899 0.205 1.00 2.46 O ATOM 0 H TYR A 11 -9.705 -6.954 5.959 1.00 0.89 H new ATOM 0 HA TYR A 11 -9.525 -6.708 3.217 1.00 0.96 H new ATOM 0 HB2 TYR A 11 -11.550 -6.270 4.517 1.00 1.09 H new ATOM 0 HB3 TYR A 11 -10.784 -4.928 5.344 1.00 1.09 H new ATOM 0 HD1 TYR A 11 -11.673 -6.085 1.875 1.00 1.61 H new ATOM 0 HD2 TYR A 11 -11.030 -2.737 4.505 1.00 2.96 H new ATOM 0 HE1 TYR A 11 -12.213 -4.524 0.021 1.00 1.63 H new ATOM 0 HE2 TYR A 11 -11.603 -1.177 2.656 1.00 3.34 H new ATOM 0 HH TYR A 11 -12.197 -0.973 0.518 1.00 2.46 H new ATOM 232 N GLN A 12 -7.829 -4.354 4.773 1.00 0.60 N ATOM 233 CA GLN A 12 -6.873 -3.286 4.578 1.00 0.60 C ATOM 234 C GLN A 12 -5.648 -3.827 3.830 1.00 0.49 C ATOM 235 O GLN A 12 -5.376 -3.435 2.695 1.00 0.49 O ATOM 236 CB GLN A 12 -6.523 -2.679 5.944 1.00 0.66 C ATOM 237 CG GLN A 12 -5.954 -1.269 5.834 1.00 0.91 C ATOM 238 CD GLN A 12 -5.488 -0.738 7.176 1.00 1.79 C ATOM 239 OE1 GLN A 12 -4.316 -0.430 7.348 1.00 3.22 O ATOM 240 NE2 GLN A 12 -6.397 -0.620 8.142 1.00 1.63 N ATOM 0 H GLN A 12 -7.989 -4.597 5.751 1.00 0.60 H new ATOM 0 HA GLN A 12 -7.292 -2.489 3.963 1.00 0.60 H new ATOM 0 HB2 GLN A 12 -7.417 -2.658 6.567 1.00 0.66 H new ATOM 0 HB3 GLN A 12 -5.799 -3.320 6.447 1.00 0.66 H new ATOM 0 HG2 GLN A 12 -5.118 -1.269 5.134 1.00 0.91 H new ATOM 0 HG3 GLN A 12 -6.713 -0.603 5.424 1.00 0.91 H new ATOM 0 HE21 GLN A 12 -7.366 -0.886 7.966 1.00 1.63 H new ATOM 0 HE22 GLN A 12 -6.124 -0.264 9.058 1.00 1.63 H new ATOM 249 N THR A 13 -4.916 -4.758 4.454 1.00 0.46 N ATOM 250 CA THR A 13 -3.691 -5.264 3.830 1.00 0.45 C ATOM 251 C THR A 13 -4.033 -6.033 2.557 1.00 0.44 C ATOM 252 O THR A 13 -3.194 -6.143 1.674 1.00 0.49 O ATOM 253 CB THR A 13 -2.810 -6.067 4.813 1.00 0.52 C ATOM 254 OG1 THR A 13 -1.685 -5.287 5.167 1.00 0.59 O ATOM 255 CG2 THR A 13 -2.238 -7.381 4.268 1.00 0.58 C ATOM 0 H THR A 13 -5.142 -5.165 5.362 1.00 0.46 H new ATOM 0 HA THR A 13 -3.075 -4.412 3.543 1.00 0.45 H new ATOM 0 HB THR A 13 -3.478 -6.306 5.640 1.00 0.52 H new ATOM 0 HG1 THR A 13 -1.140 -5.119 4.370 1.00 0.59 H new ATOM 0 HG21 THR A 13 -1.636 -7.863 5.038 1.00 0.58 H new ATOM 0 HG22 THR A 13 -3.055 -8.042 3.980 1.00 0.58 H new ATOM 0 HG23 THR A 13 -1.615 -7.174 3.398 1.00 0.58 H new ATOM 263 N LEU A 14 -5.252 -6.558 2.442 1.00 0.51 N ATOM 264 CA LEU A 14 -5.720 -7.229 1.247 1.00 0.56 C ATOM 265 C LEU A 14 -5.608 -6.295 0.048 1.00 0.55 C ATOM 266 O LEU A 14 -5.036 -6.706 -0.962 1.00 0.52 O ATOM 267 CB LEU A 14 -7.155 -7.723 1.470 1.00 0.79 C ATOM 268 CG LEU A 14 -7.884 -8.313 0.258 1.00 1.48 C ATOM 269 CD1 LEU A 14 -7.217 -9.614 -0.201 1.00 1.59 C ATOM 270 CD2 LEU A 14 -9.337 -8.587 0.664 1.00 3.13 C ATOM 0 H LEU A 14 -5.945 -6.525 3.190 1.00 0.51 H new ATOM 0 HA LEU A 14 -5.098 -8.099 1.035 1.00 0.56 H new ATOM 0 HB2 LEU A 14 -7.135 -8.480 2.254 1.00 0.79 H new ATOM 0 HB3 LEU A 14 -7.746 -6.888 1.847 1.00 0.79 H new ATOM 0 HG LEU A 14 -7.844 -7.608 -0.572 1.00 1.48 H new ATOM 0 HD11 LEU A 14 -7.753 -10.013 -1.062 1.00 1.59 H new ATOM 0 HD12 LEU A 14 -6.182 -9.414 -0.478 1.00 1.59 H new ATOM 0 HD13 LEU A 14 -7.241 -10.341 0.610 1.00 1.59 H new ATOM 0 HD21 LEU A 14 -9.878 -9.008 -0.183 1.00 3.13 H new ATOM 0 HD22 LEU A 14 -9.356 -9.293 1.494 1.00 3.13 H new ATOM 0 HD23 LEU A 14 -9.811 -7.655 0.970 1.00 3.13 H new ATOM 282 N GLU A 15 -6.155 -5.069 0.112 1.00 0.66 N ATOM 283 CA GLU A 15 -6.230 -4.281 -1.101 1.00 0.66 C ATOM 284 C GLU A 15 -4.869 -3.592 -1.375 1.00 0.65 C ATOM 285 O GLU A 15 -4.398 -3.585 -2.511 1.00 0.67 O ATOM 286 CB GLU A 15 -7.552 -3.502 -1.131 1.00 0.79 C ATOM 287 CG GLU A 15 -7.342 -2.010 -1.103 1.00 2.07 C ATOM 288 CD GLU A 15 -6.829 -1.492 -2.433 1.00 3.76 C ATOM 289 OE1 GLU A 15 -7.476 -1.807 -3.455 1.00 4.08 O ATOM 290 OE2 GLU A 15 -5.772 -0.835 -2.383 1.00 5.37 O ATOM 0 H GLU A 15 -6.531 -4.630 0.952 1.00 0.66 H new ATOM 0 HA GLU A 15 -6.328 -4.864 -2.017 1.00 0.66 H new ATOM 0 HB2 GLU A 15 -8.108 -3.771 -2.029 1.00 0.79 H new ATOM 0 HB3 GLU A 15 -8.163 -3.796 -0.278 1.00 0.79 H new ATOM 0 HG2 GLU A 15 -8.281 -1.515 -0.857 1.00 2.07 H new ATOM 0 HG3 GLU A 15 -6.632 -1.757 -0.315 1.00 2.07 H new ATOM 297 N LEU A 16 -4.109 -3.331 -0.301 1.00 0.59 N ATOM 298 CA LEU A 16 -2.669 -3.111 -0.400 1.00 0.54 C ATOM 299 C LEU A 16 -1.910 -4.249 -1.113 1.00 0.50 C ATOM 300 O LEU A 16 -1.281 -3.961 -2.129 1.00 0.59 O ATOM 301 CB LEU A 16 -2.057 -2.813 0.965 1.00 0.56 C ATOM 302 CG LEU A 16 -2.057 -1.365 1.459 1.00 0.53 C ATOM 303 CD1 LEU A 16 -3.094 -0.440 0.818 1.00 0.68 C ATOM 304 CD2 LEU A 16 -2.165 -1.376 2.982 1.00 0.47 C ATOM 0 H LEU A 16 -4.476 -3.268 0.649 1.00 0.59 H new ATOM 0 HA LEU A 16 -2.551 -2.233 -1.034 1.00 0.54 H new ATOM 0 HB2 LEU A 16 -2.583 -3.417 1.704 1.00 0.56 H new ATOM 0 HB3 LEU A 16 -1.023 -3.159 0.949 1.00 0.56 H new ATOM 0 HG LEU A 16 -1.113 -0.925 1.137 1.00 0.53 H new ATOM 0 HD11 LEU A 16 -3.002 0.559 1.243 1.00 0.68 H new ATOM 0 HD12 LEU A 16 -2.924 -0.393 -0.258 1.00 0.68 H new ATOM 0 HD13 LEU A 16 -4.095 -0.826 1.011 1.00 0.68 H new ATOM 0 HD21 LEU A 16 -2.167 -0.351 3.354 1.00 0.47 H new ATOM 0 HD22 LEU A 16 -3.090 -1.871 3.278 1.00 0.47 H new ATOM 0 HD23 LEU A 16 -1.315 -1.914 3.403 1.00 0.47 H new ATOM 316 N GLU A 17 -1.919 -5.511 -0.681 1.00 0.50 N ATOM 317 CA GLU A 17 -1.147 -6.542 -1.367 1.00 0.55 C ATOM 318 C GLU A 17 -1.689 -6.899 -2.759 1.00 0.55 C ATOM 319 O GLU A 17 -0.893 -7.091 -3.685 1.00 0.59 O ATOM 320 CB GLU A 17 -0.875 -7.751 -0.452 1.00 0.76 C ATOM 321 CG GLU A 17 0.619 -7.831 -0.105 1.00 1.33 C ATOM 322 CD GLU A 17 1.092 -9.246 0.151 1.00 1.76 C ATOM 323 OE1 GLU A 17 1.347 -9.913 -0.877 1.00 2.86 O ATOM 324 OE2 GLU A 17 1.335 -9.583 1.325 1.00 2.15 O ATOM 0 H GLU A 17 -2.445 -5.838 0.129 1.00 0.50 H new ATOM 0 HA GLU A 17 -0.170 -6.111 -1.586 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -1.463 -7.664 0.461 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -1.190 -8.669 -0.948 1.00 0.76 H new ATOM 0 HG2 GLU A 17 1.199 -7.402 -0.922 1.00 1.33 H new ATOM 0 HG3 GLU A 17 0.814 -7.223 0.778 1.00 1.33 H new ATOM 331 N LYS A 18 -3.016 -6.955 -2.946 1.00 0.59 N ATOM 332 CA LYS A 18 -3.566 -7.191 -4.282 1.00 0.69 C ATOM 333 C LYS A 18 -3.113 -6.086 -5.239 1.00 0.67 C ATOM 334 O LYS A 18 -2.786 -6.358 -6.393 1.00 0.72 O ATOM 335 CB LYS A 18 -5.095 -7.396 -4.280 1.00 0.82 C ATOM 336 CG LYS A 18 -5.873 -6.079 -4.423 1.00 1.90 C ATOM 337 CD LYS A 18 -7.368 -6.208 -4.096 1.00 2.29 C ATOM 338 CE LYS A 18 -8.176 -6.969 -5.153 1.00 2.74 C ATOM 339 NZ LYS A 18 -8.119 -6.310 -6.475 1.00 3.74 N ATOM 0 H LYS A 18 -3.710 -6.843 -2.207 1.00 0.59 H new ATOM 0 HA LYS A 18 -3.164 -8.136 -4.646 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -5.368 -8.064 -5.096 1.00 0.82 H new ATOM 0 HB3 LYS A 18 -5.390 -7.888 -3.353 1.00 0.82 H new ATOM 0 HG2 LYS A 18 -5.429 -5.332 -3.765 1.00 1.90 H new ATOM 0 HG3 LYS A 18 -5.763 -5.711 -5.443 1.00 1.90 H new ATOM 0 HD2 LYS A 18 -7.477 -6.714 -3.137 1.00 2.29 H new ATOM 0 HD3 LYS A 18 -7.791 -5.210 -3.980 1.00 2.29 H new ATOM 0 HE2 LYS A 18 -7.794 -7.986 -5.238 1.00 2.74 H new ATOM 0 HE3 LYS A 18 -9.214 -7.045 -4.830 1.00 2.74 H new ATOM 0 HZ1 LYS A 18 -8.843 -6.721 -7.099 1.00 3.74 H new ATOM 0 HZ2 LYS A 18 -8.296 -5.291 -6.363 1.00 3.74 H new ATOM 0 HZ3 LYS A 18 -7.178 -6.454 -6.894 1.00 3.74 H new ATOM 353 N GLU A 19 -3.075 -4.843 -4.749 1.00 0.65 N ATOM 354 CA GLU A 19 -2.567 -3.735 -5.531 1.00 0.68 C ATOM 355 C GLU A 19 -1.071 -3.915 -5.778 1.00 0.72 C ATOM 356 O GLU A 19 -0.633 -3.822 -6.921 1.00 0.90 O ATOM 357 CB GLU A 19 -2.886 -2.384 -4.883 1.00 0.73 C ATOM 358 CG GLU A 19 -2.435 -1.306 -5.871 1.00 1.82 C ATOM 359 CD GLU A 19 -3.016 0.060 -5.586 1.00 2.04 C ATOM 360 OE1 GLU A 19 -4.247 0.182 -5.769 1.00 2.39 O ATOM 361 OE2 GLU A 19 -2.213 0.999 -5.428 1.00 3.48 O ATOM 0 H GLU A 19 -3.392 -4.589 -3.813 1.00 0.65 H new ATOM 0 HA GLU A 19 -3.074 -3.734 -6.496 1.00 0.68 H new ATOM 0 HB2 GLU A 19 -3.952 -2.297 -4.675 1.00 0.73 H new ATOM 0 HB3 GLU A 19 -2.366 -2.279 -3.931 1.00 0.73 H new ATOM 0 HG2 GLU A 19 -1.347 -1.240 -5.851 1.00 1.82 H new ATOM 0 HG3 GLU A 19 -2.718 -1.608 -6.879 1.00 1.82 H new ATOM 368 N PHE A 20 -0.296 -4.214 -4.735 1.00 0.62 N ATOM 369 CA PHE A 20 1.152 -4.360 -4.818 1.00 0.62 C ATOM 370 C PHE A 20 1.559 -5.253 -5.991 1.00 0.66 C ATOM 371 O PHE A 20 2.359 -4.856 -6.836 1.00 0.70 O ATOM 372 CB PHE A 20 1.699 -4.901 -3.494 1.00 0.69 C ATOM 373 CG PHE A 20 3.155 -4.565 -3.262 1.00 1.02 C ATOM 374 CD1 PHE A 20 3.483 -3.341 -2.654 1.00 2.53 C ATOM 375 CD2 PHE A 20 4.173 -5.471 -3.610 1.00 1.69 C ATOM 376 CE1 PHE A 20 4.808 -3.074 -2.278 1.00 2.91 C ATOM 377 CE2 PHE A 20 5.500 -5.204 -3.234 1.00 1.68 C ATOM 378 CZ PHE A 20 5.798 -4.046 -2.491 1.00 1.76 C ATOM 0 H PHE A 20 -0.665 -4.363 -3.796 1.00 0.62 H new ATOM 0 HA PHE A 20 1.587 -3.377 -5.000 1.00 0.62 H new ATOM 0 HB2 PHE A 20 1.106 -4.498 -2.673 1.00 0.69 H new ATOM 0 HB3 PHE A 20 1.576 -5.984 -3.474 1.00 0.69 H new ATOM 0 HD1 PHE A 20 2.713 -2.604 -2.476 1.00 2.53 H new ATOM 0 HD2 PHE A 20 3.936 -6.367 -4.164 1.00 1.69 H new ATOM 0 HE1 PHE A 20 5.065 -2.127 -1.828 1.00 2.91 H new ATOM 0 HE2 PHE A 20 6.290 -5.885 -3.514 1.00 1.68 H new ATOM 0 HZ PHE A 20 6.789 -3.905 -2.085 1.00 1.76 H new ATOM 388 N HIS A 21 0.984 -6.458 -6.069 1.00 0.75 N ATOM 389 CA HIS A 21 1.273 -7.369 -7.172 1.00 0.85 C ATOM 390 C HIS A 21 0.830 -6.802 -8.527 1.00 0.80 C ATOM 391 O HIS A 21 1.443 -7.110 -9.547 1.00 0.93 O ATOM 392 CB HIS A 21 0.656 -8.746 -6.901 1.00 1.06 C ATOM 393 CG HIS A 21 1.294 -9.476 -5.743 1.00 2.18 C ATOM 394 ND1 HIS A 21 0.630 -10.151 -4.743 1.00 3.01 N ATOM 395 CD2 HIS A 21 2.637 -9.656 -5.537 1.00 3.57 C ATOM 396 CE1 HIS A 21 1.558 -10.718 -3.951 1.00 4.43 C ATOM 397 NE2 HIS A 21 2.797 -10.445 -4.393 1.00 4.80 N ATOM 0 H HIS A 21 0.320 -6.820 -5.384 1.00 0.75 H new ATOM 0 HA HIS A 21 2.355 -7.485 -7.232 1.00 0.85 H new ATOM 0 HB2 HIS A 21 -0.409 -8.625 -6.701 1.00 1.06 H new ATOM 0 HB3 HIS A 21 0.745 -9.358 -7.799 1.00 1.06 H new ATOM 0 HD2 HIS A 21 3.432 -9.258 -6.150 1.00 3.57 H new ATOM 0 HE1 HIS A 21 1.337 -11.313 -3.077 1.00 4.43 H new ATOM 0 HE2 HIS A 21 3.677 -10.751 -3.978 1.00 4.80 H new ATOM 405 N PHE A 22 -0.215 -5.972 -8.553 1.00 0.71 N ATOM 406 CA PHE A 22 -0.680 -5.305 -9.758 1.00 0.75 C ATOM 407 C PHE A 22 0.179 -4.085 -10.115 1.00 0.73 C ATOM 408 O PHE A 22 0.118 -3.628 -11.255 1.00 1.22 O ATOM 409 CB PHE A 22 -2.160 -4.910 -9.597 1.00 0.87 C ATOM 410 CG PHE A 22 -3.140 -5.794 -10.341 1.00 0.99 C ATOM 411 CD1 PHE A 22 -3.054 -5.903 -11.742 1.00 2.19 C ATOM 412 CD2 PHE A 22 -4.193 -6.429 -9.654 1.00 1.92 C ATOM 413 CE1 PHE A 22 -3.991 -6.675 -12.449 1.00 2.40 C ATOM 414 CE2 PHE A 22 -5.147 -7.178 -10.366 1.00 1.92 C ATOM 415 CZ PHE A 22 -5.043 -7.307 -11.763 1.00 1.38 C ATOM 0 H PHE A 22 -0.765 -5.745 -7.724 1.00 0.71 H new ATOM 0 HA PHE A 22 -0.584 -6.006 -10.587 1.00 0.75 H new ATOM 0 HB2 PHE A 22 -2.412 -4.925 -8.537 1.00 0.87 H new ATOM 0 HB3 PHE A 22 -2.286 -3.883 -9.940 1.00 0.87 H new ATOM 0 HD1 PHE A 22 -2.266 -5.392 -12.275 1.00 2.19 H new ATOM 0 HD2 PHE A 22 -4.268 -6.341 -8.580 1.00 1.92 H new ATOM 0 HE1 PHE A 22 -3.903 -6.783 -13.520 1.00 2.40 H new ATOM 0 HE2 PHE A 22 -5.961 -7.655 -9.840 1.00 1.92 H new ATOM 0 HZ PHE A 22 -5.770 -7.891 -12.308 1.00 1.38 H new ATOM 425 N ASN A 23 0.915 -3.500 -9.165 1.00 0.91 N ATOM 426 CA ASN A 23 1.780 -2.339 -9.372 1.00 1.04 C ATOM 427 C ASN A 23 2.521 -2.023 -8.076 1.00 0.71 C ATOM 428 O ASN A 23 1.915 -1.801 -7.033 1.00 0.82 O ATOM 429 CB ASN A 23 1.031 -1.084 -9.863 1.00 1.41 C ATOM 430 CG ASN A 23 -0.162 -0.735 -8.985 1.00 1.71 C ATOM 431 OD1 ASN A 23 -0.118 0.151 -8.139 1.00 2.65 O ATOM 432 ND2 ASN A 23 -1.278 -1.418 -9.207 1.00 3.24 N ATOM 0 H ASN A 23 0.924 -3.833 -8.201 1.00 0.91 H new ATOM 0 HA ASN A 23 2.478 -2.607 -10.165 1.00 1.04 H new ATOM 0 HB2 ASN A 23 1.720 -0.240 -9.886 1.00 1.41 H new ATOM 0 HB3 ASN A 23 0.690 -1.245 -10.886 1.00 1.41 H new ATOM 0 HD21 ASN A 23 -2.119 -1.209 -8.669 1.00 3.24 H new ATOM 0 HD22 ASN A 23 -1.295 -2.152 -9.915 1.00 3.24 H new ATOM 439 N ARG A 24 3.850 -1.989 -8.158 1.00 0.68 N ATOM 440 CA ARG A 24 4.725 -1.744 -7.023 1.00 0.74 C ATOM 441 C ARG A 24 4.850 -0.238 -6.739 1.00 0.79 C ATOM 442 O ARG A 24 5.045 0.163 -5.593 1.00 1.42 O ATOM 443 CB ARG A 24 6.078 -2.386 -7.349 1.00 1.15 C ATOM 444 CG ARG A 24 7.071 -2.365 -6.194 1.00 1.70 C ATOM 445 CD ARG A 24 8.400 -1.915 -6.791 1.00 2.69 C ATOM 446 NE ARG A 24 9.469 -2.109 -5.827 1.00 4.11 N ATOM 447 CZ ARG A 24 10.319 -1.176 -5.373 1.00 5.86 C ATOM 448 NH1 ARG A 24 10.118 0.123 -5.619 1.00 6.92 N ATOM 449 NH2 ARG A 24 11.381 -1.545 -4.659 1.00 6.99 N ATOM 0 H ARG A 24 4.354 -2.134 -9.033 1.00 0.68 H new ATOM 0 HA ARG A 24 4.317 -2.185 -6.113 1.00 0.74 H new ATOM 0 HB2 ARG A 24 5.914 -3.419 -7.654 1.00 1.15 H new ATOM 0 HB3 ARG A 24 6.518 -1.868 -8.201 1.00 1.15 H new ATOM 0 HG2 ARG A 24 6.744 -1.682 -5.410 1.00 1.70 H new ATOM 0 HG3 ARG A 24 7.162 -3.351 -5.739 1.00 1.70 H new ATOM 0 HD2 ARG A 24 8.611 -2.481 -7.699 1.00 2.69 H new ATOM 0 HD3 ARG A 24 8.343 -0.865 -7.076 1.00 2.69 H new ATOM 0 HE ARG A 24 9.585 -3.052 -5.457 1.00 4.11 H new ATOM 0 HH11 ARG A 24 9.306 0.420 -6.161 1.00 6.92 H new ATOM 0 HH12 ARG A 24 10.776 0.817 -5.265 1.00 6.92 H new ATOM 0 HH21 ARG A 24 11.544 -2.532 -4.460 1.00 6.99 H new ATOM 0 HH22 ARG A 24 12.031 -0.841 -4.311 1.00 6.99 H new ATOM 463 N TYR A 25 4.794 0.600 -7.780 1.00 0.69 N ATOM 464 CA TYR A 25 4.920 2.049 -7.655 1.00 0.79 C ATOM 465 C TYR A 25 3.549 2.666 -7.373 1.00 0.60 C ATOM 466 O TYR A 25 2.574 2.306 -8.029 1.00 0.65 O ATOM 467 CB TYR A 25 5.485 2.655 -8.949 1.00 1.10 C ATOM 468 CG TYR A 25 6.868 2.224 -9.413 1.00 1.40 C ATOM 469 CD1 TYR A 25 7.764 1.535 -8.570 1.00 1.85 C ATOM 470 CD2 TYR A 25 7.285 2.604 -10.701 1.00 2.89 C ATOM 471 CE1 TYR A 25 9.032 1.152 -9.051 1.00 2.11 C ATOM 472 CE2 TYR A 25 8.568 2.268 -11.159 1.00 3.23 C ATOM 473 CZ TYR A 25 9.424 1.506 -10.353 1.00 2.24 C ATOM 474 OH TYR A 25 10.610 1.068 -10.862 1.00 2.72 O ATOM 0 H TYR A 25 4.659 0.284 -8.740 1.00 0.69 H new ATOM 0 HA TYR A 25 5.601 2.265 -6.832 1.00 0.79 H new ATOM 0 HB2 TYR A 25 4.783 2.433 -9.752 1.00 1.10 H new ATOM 0 HB3 TYR A 25 5.499 3.738 -8.828 1.00 1.10 H new ATOM 0 HD1 TYR A 25 7.478 1.301 -7.555 1.00 1.85 H new ATOM 0 HD2 TYR A 25 6.614 3.158 -11.341 1.00 2.89 H new ATOM 0 HE1 TYR A 25 9.702 0.587 -8.420 1.00 2.11 H new ATOM 0 HE2 TYR A 25 8.896 2.597 -12.134 1.00 3.23 H new ATOM 0 HH TYR A 25 10.719 1.407 -11.775 1.00 2.72 H new ATOM 484 N LEU A 26 3.485 3.620 -6.438 1.00 0.63 N ATOM 485 CA LEU A 26 2.276 4.360 -6.116 1.00 0.55 C ATOM 486 C LEU A 26 2.360 5.802 -6.628 1.00 0.67 C ATOM 487 O LEU A 26 3.417 6.429 -6.551 1.00 0.93 O ATOM 488 CB LEU A 26 2.066 4.388 -4.611 1.00 0.76 C ATOM 489 CG LEU A 26 1.372 3.134 -4.073 1.00 0.88 C ATOM 490 CD1 LEU A 26 1.230 3.366 -2.575 1.00 1.16 C ATOM 491 CD2 LEU A 26 -0.038 2.932 -4.649 1.00 0.92 C ATOM 0 H LEU A 26 4.290 3.899 -5.878 1.00 0.63 H new ATOM 0 HA LEU A 26 1.440 3.857 -6.602 1.00 0.55 H new ATOM 0 HB2 LEU A 26 3.032 4.500 -4.118 1.00 0.76 H new ATOM 0 HB3 LEU A 26 1.472 5.264 -4.350 1.00 0.76 H new ATOM 0 HG LEU A 26 1.956 2.254 -4.343 1.00 0.88 H new ATOM 0 HD11 LEU A 26 0.739 2.506 -2.119 1.00 1.16 H new ATOM 0 HD12 LEU A 26 2.217 3.498 -2.132 1.00 1.16 H new ATOM 0 HD13 LEU A 26 0.632 4.260 -2.400 1.00 1.16 H new ATOM 0 HD21 LEU A 26 -0.476 2.027 -4.229 1.00 0.92 H new ATOM 0 HD22 LEU A 26 -0.661 3.789 -4.394 1.00 0.92 H new ATOM 0 HD23 LEU A 26 0.022 2.836 -5.733 1.00 0.92 H new ATOM 503 N THR A 27 1.227 6.369 -7.046 1.00 0.74 N ATOM 504 CA THR A 27 1.112 7.724 -7.579 1.00 0.96 C ATOM 505 C THR A 27 0.215 8.565 -6.662 1.00 0.91 C ATOM 506 O THR A 27 -0.379 8.031 -5.729 1.00 0.65 O ATOM 507 CB THR A 27 0.537 7.627 -8.995 1.00 1.18 C ATOM 508 OG1 THR A 27 -0.755 7.077 -8.917 1.00 1.14 O ATOM 509 CG2 THR A 27 1.394 6.728 -9.892 1.00 1.36 C ATOM 0 H THR A 27 0.333 5.878 -7.021 1.00 0.74 H new ATOM 0 HA THR A 27 2.085 8.213 -7.621 1.00 0.96 H new ATOM 0 HB THR A 27 0.519 8.628 -9.427 1.00 1.18 H new ATOM 0 HG1 THR A 27 -0.936 6.552 -9.724 1.00 1.14 H new ATOM 0 HG21 THR A 27 0.955 6.683 -10.889 1.00 1.36 H new ATOM 0 HG22 THR A 27 2.403 7.135 -9.958 1.00 1.36 H new ATOM 0 HG23 THR A 27 1.435 5.724 -9.468 1.00 1.36 H new ATOM 517 N ARG A 28 0.119 9.880 -6.895 1.00 1.27 N ATOM 518 CA ARG A 28 -0.697 10.757 -6.061 1.00 1.26 C ATOM 519 C ARG A 28 -2.158 10.310 -6.072 1.00 1.15 C ATOM 520 O ARG A 28 -2.735 10.065 -5.016 1.00 1.00 O ATOM 521 CB ARG A 28 -0.563 12.222 -6.513 1.00 1.56 C ATOM 522 CG ARG A 28 -1.163 13.219 -5.503 1.00 1.42 C ATOM 523 CD ARG A 28 -0.401 13.266 -4.170 1.00 1.69 C ATOM 524 NE ARG A 28 1.036 13.521 -4.379 1.00 2.50 N ATOM 525 CZ ARG A 28 1.646 14.720 -4.415 1.00 3.35 C ATOM 526 NH1 ARG A 28 0.993 15.833 -4.064 1.00 3.79 N ATOM 527 NH2 ARG A 28 2.919 14.798 -4.820 1.00 4.66 N ATOM 0 H ARG A 28 0.600 10.357 -7.658 1.00 1.27 H new ATOM 0 HA ARG A 28 -0.333 10.688 -5.036 1.00 1.26 H new ATOM 0 HB2 ARG A 28 0.491 12.455 -6.664 1.00 1.56 H new ATOM 0 HB3 ARG A 28 -1.058 12.346 -7.476 1.00 1.56 H new ATOM 0 HG2 ARG A 28 -1.169 14.215 -5.946 1.00 1.42 H new ATOM 0 HG3 ARG A 28 -2.202 12.950 -5.311 1.00 1.42 H new ATOM 0 HD2 ARG A 28 -0.822 14.047 -3.536 1.00 1.69 H new ATOM 0 HD3 ARG A 28 -0.531 12.322 -3.642 1.00 1.69 H new ATOM 0 HE ARG A 28 1.630 12.703 -4.510 1.00 2.50 H new ATOM 0 HH11 ARG A 28 0.020 15.780 -3.764 1.00 3.79 H new ATOM 0 HH12 ARG A 28 1.468 16.735 -4.096 1.00 3.79 H new ATOM 0 HH21 ARG A 28 3.418 13.953 -5.098 1.00 4.66 H new ATOM 0 HH22 ARG A 28 3.390 15.702 -4.851 1.00 4.66 H new ATOM 541 N ARG A 29 -2.752 10.201 -7.267 1.00 1.29 N ATOM 542 CA ARG A 29 -4.138 9.777 -7.408 1.00 1.32 C ATOM 543 C ARG A 29 -4.360 8.430 -6.729 1.00 1.13 C ATOM 544 O ARG A 29 -5.356 8.261 -6.035 1.00 1.21 O ATOM 545 CB ARG A 29 -4.565 9.725 -8.881 1.00 1.58 C ATOM 546 CG ARG A 29 -4.953 11.123 -9.379 1.00 2.17 C ATOM 547 CD ARG A 29 -5.507 11.072 -10.810 1.00 2.80 C ATOM 548 NE ARG A 29 -6.282 12.287 -11.114 1.00 3.67 N ATOM 549 CZ ARG A 29 -6.863 12.562 -12.294 1.00 4.59 C ATOM 550 NH1 ARG A 29 -6.651 11.762 -13.344 1.00 4.98 N ATOM 551 NH2 ARG A 29 -7.655 13.634 -12.413 1.00 5.75 N ATOM 0 H ARG A 29 -2.285 10.403 -8.151 1.00 1.29 H new ATOM 0 HA ARG A 29 -4.764 10.519 -6.913 1.00 1.32 H new ATOM 0 HB2 ARG A 29 -3.750 9.330 -9.488 1.00 1.58 H new ATOM 0 HB3 ARG A 29 -5.408 9.044 -8.997 1.00 1.58 H new ATOM 0 HG2 ARG A 29 -5.700 11.554 -8.713 1.00 2.17 H new ATOM 0 HG3 ARG A 29 -4.082 11.777 -9.347 1.00 2.17 H new ATOM 0 HD2 ARG A 29 -4.686 10.972 -11.520 1.00 2.80 H new ATOM 0 HD3 ARG A 29 -6.140 10.192 -10.929 1.00 2.80 H new ATOM 0 HE ARG A 29 -6.386 12.975 -10.369 1.00 3.67 H new ATOM 0 HH11 ARG A 29 -6.049 10.944 -13.249 1.00 4.98 H new ATOM 0 HH12 ARG A 29 -7.091 11.969 -14.240 1.00 4.98 H new ATOM 0 HH21 ARG A 29 -7.817 14.240 -11.609 1.00 5.75 H new ATOM 0 HH22 ARG A 29 -8.097 13.845 -13.308 1.00 5.75 H new ATOM 565 N ARG A 30 -3.435 7.483 -6.903 1.00 0.94 N ATOM 566 CA ARG A 30 -3.579 6.187 -6.268 1.00 0.85 C ATOM 567 C ARG A 30 -3.528 6.346 -4.749 1.00 0.67 C ATOM 568 O ARG A 30 -4.438 5.901 -4.066 1.00 0.73 O ATOM 569 CB ARG A 30 -2.548 5.195 -6.805 1.00 0.89 C ATOM 570 CG ARG A 30 -2.735 4.977 -8.316 1.00 1.31 C ATOM 571 CD ARG A 30 -3.992 4.193 -8.698 1.00 2.05 C ATOM 572 NE ARG A 30 -4.198 2.942 -7.956 1.00 1.58 N ATOM 573 CZ ARG A 30 -3.441 1.851 -8.126 1.00 1.99 C ATOM 574 NH1 ARG A 30 -2.113 1.967 -8.187 1.00 3.34 N ATOM 575 NH2 ARG A 30 -4.017 0.659 -8.262 1.00 2.86 N ATOM 0 H ARG A 30 -2.594 7.593 -7.470 1.00 0.94 H new ATOM 0 HA ARG A 30 -4.554 5.766 -6.515 1.00 0.85 H new ATOM 0 HB2 ARG A 30 -1.542 5.567 -6.608 1.00 0.89 H new ATOM 0 HB3 ARG A 30 -2.644 4.244 -6.281 1.00 0.89 H new ATOM 0 HG2 ARG A 30 -2.766 5.949 -8.808 1.00 1.31 H new ATOM 0 HG3 ARG A 30 -1.863 4.451 -8.704 1.00 1.31 H new ATOM 0 HD2 ARG A 30 -4.861 4.834 -8.547 1.00 2.05 H new ATOM 0 HD3 ARG A 30 -3.948 3.962 -9.762 1.00 2.05 H new ATOM 0 HE ARG A 30 -4.957 2.903 -7.276 1.00 1.58 H new ATOM 0 HH11 ARG A 30 -1.677 2.885 -8.104 1.00 3.34 H new ATOM 0 HH12 ARG A 30 -1.534 1.137 -8.316 1.00 3.34 H new ATOM 0 HH21 ARG A 30 -5.033 0.578 -8.237 1.00 2.86 H new ATOM 0 HH22 ARG A 30 -3.442 -0.173 -8.392 1.00 2.86 H new ATOM 589 N ARG A 31 -2.521 7.024 -4.191 1.00 0.57 N ATOM 590 CA ARG A 31 -2.484 7.209 -2.744 1.00 0.49 C ATOM 591 C ARG A 31 -3.752 7.912 -2.243 1.00 0.49 C ATOM 592 O ARG A 31 -4.268 7.541 -1.196 1.00 0.57 O ATOM 593 CB ARG A 31 -1.180 7.879 -2.278 1.00 0.53 C ATOM 594 CG ARG A 31 -0.062 6.868 -2.552 1.00 0.88 C ATOM 595 CD ARG A 31 1.246 7.034 -1.770 1.00 1.13 C ATOM 596 NE ARG A 31 1.927 8.303 -2.006 1.00 2.18 N ATOM 597 CZ ARG A 31 2.560 8.722 -3.103 1.00 3.26 C ATOM 598 NH1 ARG A 31 2.534 7.996 -4.226 1.00 4.14 N ATOM 599 NH2 ARG A 31 3.237 9.867 -3.012 1.00 4.41 N ATOM 0 H ARG A 31 -1.744 7.441 -4.703 1.00 0.57 H new ATOM 0 HA ARG A 31 -2.478 6.223 -2.279 1.00 0.49 H new ATOM 0 HB2 ARG A 31 -1.005 8.809 -2.818 1.00 0.53 H new ATOM 0 HB3 ARG A 31 -1.228 8.130 -1.218 1.00 0.53 H new ATOM 0 HG2 ARG A 31 -0.452 5.871 -2.348 1.00 0.88 H new ATOM 0 HG3 ARG A 31 0.174 6.907 -3.615 1.00 0.88 H new ATOM 0 HD2 ARG A 31 1.034 6.941 -0.705 1.00 1.13 H new ATOM 0 HD3 ARG A 31 1.920 6.219 -2.033 1.00 1.13 H new ATOM 0 HE ARG A 31 1.918 8.959 -1.225 1.00 2.18 H new ATOM 0 HH11 ARG A 31 2.026 7.112 -4.250 1.00 4.14 H new ATOM 0 HH12 ARG A 31 3.022 8.327 -5.059 1.00 4.14 H new ATOM 0 HH21 ARG A 31 3.254 10.381 -2.131 1.00 4.41 H new ATOM 0 HH22 ARG A 31 3.738 10.229 -3.823 1.00 4.41 H new ATOM 613 N ILE A 32 -4.301 8.868 -2.995 1.00 0.56 N ATOM 614 CA ILE A 32 -5.585 9.484 -2.669 1.00 0.62 C ATOM 615 C ILE A 32 -6.729 8.453 -2.689 1.00 0.66 C ATOM 616 O ILE A 32 -7.481 8.352 -1.720 1.00 0.66 O ATOM 617 CB ILE A 32 -5.838 10.688 -3.599 1.00 0.82 C ATOM 618 CG1 ILE A 32 -4.911 11.870 -3.250 1.00 0.99 C ATOM 619 CG2 ILE A 32 -7.306 11.135 -3.600 1.00 0.90 C ATOM 620 CD1 ILE A 32 -5.336 12.666 -2.008 1.00 2.04 C ATOM 0 H ILE A 32 -3.869 9.234 -3.843 1.00 0.56 H new ATOM 0 HA ILE A 32 -5.551 9.862 -1.647 1.00 0.62 H new ATOM 0 HB ILE A 32 -5.605 10.350 -4.609 1.00 0.82 H new ATOM 0 HG12 ILE A 32 -3.901 11.490 -3.095 1.00 0.99 H new ATOM 0 HG13 ILE A 32 -4.869 12.547 -4.103 1.00 0.99 H new ATOM 0 HG21 ILE A 32 -7.427 11.985 -4.271 1.00 0.90 H new ATOM 0 HG22 ILE A 32 -7.936 10.313 -3.939 1.00 0.90 H new ATOM 0 HG23 ILE A 32 -7.599 11.425 -2.591 1.00 0.90 H new ATOM 0 HD11 ILE A 32 -4.629 13.477 -1.836 1.00 2.04 H new ATOM 0 HD12 ILE A 32 -6.332 13.080 -2.164 1.00 2.04 H new ATOM 0 HD13 ILE A 32 -5.349 12.007 -1.140 1.00 2.04 H new ATOM 632 N GLU A 33 -6.901 7.696 -3.777 1.00 0.79 N ATOM 633 CA GLU A 33 -8.023 6.768 -3.877 1.00 0.92 C ATOM 634 C GLU A 33 -7.909 5.693 -2.798 1.00 0.89 C ATOM 635 O GLU A 33 -8.886 5.389 -2.124 1.00 1.02 O ATOM 636 CB GLU A 33 -8.180 6.197 -5.301 1.00 1.13 C ATOM 637 CG GLU A 33 -7.345 4.938 -5.591 1.00 2.38 C ATOM 638 CD GLU A 33 -7.356 4.514 -7.055 1.00 2.85 C ATOM 639 OE1 GLU A 33 -7.957 5.244 -7.870 1.00 2.60 O ATOM 640 OE2 GLU A 33 -6.715 3.478 -7.341 1.00 4.33 O ATOM 0 H GLU A 33 -6.284 7.709 -4.589 1.00 0.79 H new ATOM 0 HA GLU A 33 -8.948 7.314 -3.692 1.00 0.92 H new ATOM 0 HB2 GLU A 33 -9.231 5.964 -5.469 1.00 1.13 H new ATOM 0 HB3 GLU A 33 -7.906 6.970 -6.019 1.00 1.13 H new ATOM 0 HG2 GLU A 33 -6.315 5.118 -5.283 1.00 2.38 H new ATOM 0 HG3 GLU A 33 -7.721 4.116 -4.982 1.00 2.38 H new ATOM 647 N ILE A 34 -6.702 5.157 -2.601 1.00 0.76 N ATOM 648 CA ILE A 34 -6.420 4.105 -1.635 1.00 0.77 C ATOM 649 C ILE A 34 -6.702 4.668 -0.248 1.00 0.70 C ATOM 650 O ILE A 34 -7.389 4.049 0.564 1.00 0.81 O ATOM 651 CB ILE A 34 -4.979 3.571 -1.844 1.00 0.83 C ATOM 652 CG1 ILE A 34 -4.927 2.041 -1.934 1.00 0.93 C ATOM 653 CG2 ILE A 34 -3.956 4.048 -0.807 1.00 1.07 C ATOM 654 CD1 ILE A 34 -3.677 1.591 -2.700 1.00 1.25 C ATOM 0 H ILE A 34 -5.878 5.453 -3.124 1.00 0.76 H new ATOM 0 HA ILE A 34 -7.061 3.233 -1.766 1.00 0.77 H new ATOM 0 HB ILE A 34 -4.689 4.006 -2.801 1.00 0.83 H new ATOM 0 HG12 ILE A 34 -4.921 1.612 -0.932 1.00 0.93 H new ATOM 0 HG13 ILE A 34 -5.821 1.670 -2.435 1.00 0.93 H new ATOM 0 HG21 ILE A 34 -2.979 3.622 -1.037 1.00 1.07 H new ATOM 0 HG22 ILE A 34 -3.893 5.136 -0.832 1.00 1.07 H new ATOM 0 HG23 ILE A 34 -4.268 3.726 0.186 1.00 1.07 H new ATOM 0 HD11 ILE A 34 -3.656 0.503 -2.755 1.00 1.25 H new ATOM 0 HD12 ILE A 34 -3.700 2.004 -3.708 1.00 1.25 H new ATOM 0 HD13 ILE A 34 -2.786 1.946 -2.182 1.00 1.25 H new ATOM 666 N ALA A 35 -6.220 5.890 0.000 1.00 0.59 N ATOM 667 CA ALA A 35 -6.476 6.584 1.236 1.00 0.63 C ATOM 668 C ALA A 35 -7.976 6.625 1.500 1.00 0.67 C ATOM 669 O ALA A 35 -8.450 6.170 2.534 1.00 0.80 O ATOM 670 CB ALA A 35 -5.859 7.987 1.187 1.00 0.60 C ATOM 0 H ALA A 35 -5.643 6.413 -0.659 1.00 0.59 H new ATOM 0 HA ALA A 35 -6.008 6.052 2.065 1.00 0.63 H new ATOM 0 HB1 ALA A 35 -6.057 8.505 2.125 1.00 0.60 H new ATOM 0 HB2 ALA A 35 -4.782 7.906 1.038 1.00 0.60 H new ATOM 0 HB3 ALA A 35 -6.298 8.549 0.363 1.00 0.60 H new ATOM 676 N HIS A 36 -8.748 7.130 0.545 1.00 0.61 N ATOM 677 CA HIS A 36 -10.170 7.318 0.770 1.00 0.70 C ATOM 678 C HIS A 36 -10.885 5.966 0.877 1.00 0.93 C ATOM 679 O HIS A 36 -11.810 5.814 1.667 1.00 1.32 O ATOM 680 CB HIS A 36 -10.730 8.231 -0.324 1.00 0.74 C ATOM 681 CG HIS A 36 -10.133 9.625 -0.336 1.00 1.40 C ATOM 682 ND1 HIS A 36 -10.455 10.621 -1.229 1.00 2.48 N ATOM 683 CD2 HIS A 36 -9.214 10.150 0.541 1.00 2.75 C ATOM 684 CE1 HIS A 36 -9.752 11.716 -0.894 1.00 3.39 C ATOM 685 NE2 HIS A 36 -8.975 11.478 0.174 1.00 3.62 N ATOM 0 H HIS A 36 -8.417 7.412 -0.378 1.00 0.61 H new ATOM 0 HA HIS A 36 -10.346 7.813 1.725 1.00 0.70 H new ATOM 0 HB2 HIS A 36 -10.557 7.765 -1.294 1.00 0.74 H new ATOM 0 HB3 HIS A 36 -11.810 8.311 -0.197 1.00 0.74 H new ATOM 0 HD2 HIS A 36 -8.757 9.628 1.369 1.00 2.75 H new ATOM 0 HE1 HIS A 36 -9.805 12.661 -1.414 1.00 3.39 H new ATOM 0 HE2 HIS A 36 -8.338 12.134 0.627 1.00 3.62 H new ATOM 693 N ALA A 37 -10.432 4.978 0.105 1.00 0.91 N ATOM 694 CA ALA A 37 -11.006 3.645 0.034 1.00 1.12 C ATOM 695 C ALA A 37 -10.832 2.888 1.350 1.00 1.20 C ATOM 696 O ALA A 37 -11.821 2.495 1.966 1.00 1.52 O ATOM 697 CB ALA A 37 -10.368 2.889 -1.132 1.00 1.13 C ATOM 0 H ALA A 37 -9.625 5.094 -0.508 1.00 0.91 H new ATOM 0 HA ALA A 37 -12.079 3.729 -0.137 1.00 1.12 H new ATOM 0 HB1 ALA A 37 -10.793 1.887 -1.192 1.00 1.13 H new ATOM 0 HB2 ALA A 37 -10.563 3.423 -2.062 1.00 1.13 H new ATOM 0 HB3 ALA A 37 -9.292 2.817 -0.974 1.00 1.13 H new ATOM 703 N LEU A 38 -9.591 2.662 1.792 1.00 0.99 N ATOM 704 CA LEU A 38 -9.347 1.952 3.037 1.00 1.17 C ATOM 705 C LEU A 38 -9.539 2.853 4.267 1.00 1.22 C ATOM 706 O LEU A 38 -9.415 2.373 5.391 1.00 2.06 O ATOM 707 CB LEU A 38 -7.929 1.376 3.026 1.00 1.38 C ATOM 708 CG LEU A 38 -7.677 0.258 2.002 1.00 0.84 C ATOM 709 CD1 LEU A 38 -7.532 0.750 0.565 1.00 2.42 C ATOM 710 CD2 LEU A 38 -6.332 -0.363 2.336 1.00 1.91 C ATOM 0 H LEU A 38 -8.747 2.962 1.304 1.00 0.99 H new ATOM 0 HA LEU A 38 -10.078 1.147 3.110 1.00 1.17 H new ATOM 0 HB2 LEU A 38 -7.227 2.187 2.832 1.00 1.38 H new ATOM 0 HB3 LEU A 38 -7.704 0.991 4.021 1.00 1.38 H new ATOM 0 HG LEU A 38 -8.533 -0.414 2.060 1.00 0.84 H new ATOM 0 HD11 LEU A 38 -7.357 -0.100 -0.095 1.00 2.42 H new ATOM 0 HD12 LEU A 38 -8.445 1.262 0.262 1.00 2.42 H new ATOM 0 HD13 LEU A 38 -6.691 1.440 0.500 1.00 2.42 H new ATOM 0 HD21 LEU A 38 -6.116 -1.164 1.629 1.00 1.91 H new ATOM 0 HD22 LEU A 38 -5.554 0.398 2.272 1.00 1.91 H new ATOM 0 HD23 LEU A 38 -6.360 -0.769 3.347 1.00 1.91 H new ATOM 722 N CYS A 39 -9.796 4.154 4.074 1.00 0.92 N ATOM 723 CA CYS A 39 -9.761 5.163 5.134 1.00 0.96 C ATOM 724 C CYS A 39 -8.349 5.236 5.729 1.00 0.88 C ATOM 725 O CYS A 39 -8.134 5.312 6.937 1.00 1.09 O ATOM 726 CB CYS A 39 -10.873 4.945 6.162 1.00 1.21 C ATOM 727 SG CYS A 39 -11.143 6.497 7.051 1.00 3.26 S ATOM 0 H CYS A 39 -10.038 4.538 3.161 1.00 0.92 H new ATOM 0 HA CYS A 39 -9.974 6.146 4.713 1.00 0.96 H new ATOM 0 HB2 CYS A 39 -11.790 4.628 5.666 1.00 1.21 H new ATOM 0 HB3 CYS A 39 -10.596 4.153 6.858 1.00 1.21 H new ATOM 0 HG CYS A 39 -12.087 6.335 7.930 1.00 3.26 H new ATOM 733 N LEU A 40 -7.381 5.192 4.814 1.00 0.64 N ATOM 734 CA LEU A 40 -5.956 5.362 4.991 1.00 0.71 C ATOM 735 C LEU A 40 -5.562 6.691 4.304 1.00 0.85 C ATOM 736 O LEU A 40 -6.389 7.577 4.133 1.00 0.77 O ATOM 737 CB LEU A 40 -5.255 4.107 4.429 1.00 0.62 C ATOM 738 CG LEU A 40 -4.798 3.015 5.424 1.00 0.76 C ATOM 739 CD1 LEU A 40 -5.774 2.710 6.565 1.00 1.24 C ATOM 740 CD2 LEU A 40 -4.530 1.691 4.704 1.00 0.77 C ATOM 0 H LEU A 40 -7.608 5.018 3.835 1.00 0.64 H new ATOM 0 HA LEU A 40 -5.646 5.442 6.033 1.00 0.71 H new ATOM 0 HB2 LEU A 40 -5.931 3.641 3.712 1.00 0.62 H new ATOM 0 HB3 LEU A 40 -4.378 4.437 3.872 1.00 0.62 H new ATOM 0 HG LEU A 40 -3.896 3.441 5.863 1.00 0.76 H new ATOM 0 HD11 LEU A 40 -5.356 1.931 7.203 1.00 1.24 H new ATOM 0 HD12 LEU A 40 -5.938 3.612 7.154 1.00 1.24 H new ATOM 0 HD13 LEU A 40 -6.723 2.369 6.151 1.00 1.24 H new ATOM 0 HD21 LEU A 40 -4.210 0.941 5.428 1.00 0.77 H new ATOM 0 HD22 LEU A 40 -5.442 1.354 4.211 1.00 0.77 H new ATOM 0 HD23 LEU A 40 -3.747 1.834 3.959 1.00 0.77 H new ATOM 752 N THR A 41 -4.263 6.922 4.132 1.00 1.25 N ATOM 753 CA THR A 41 -3.610 8.214 3.910 1.00 1.22 C ATOM 754 C THR A 41 -2.402 7.994 2.986 1.00 1.33 C ATOM 755 O THR A 41 -2.206 6.908 2.448 1.00 1.95 O ATOM 756 CB THR A 41 -3.222 8.831 5.288 1.00 1.20 C ATOM 757 OG1 THR A 41 -3.681 8.055 6.379 1.00 1.47 O ATOM 758 CG2 THR A 41 -3.795 10.243 5.455 1.00 2.07 C ATOM 0 H THR A 41 -3.588 6.157 4.145 1.00 1.25 H new ATOM 0 HA THR A 41 -4.275 8.925 3.420 1.00 1.22 H new ATOM 0 HB THR A 41 -2.132 8.857 5.293 1.00 1.20 H new ATOM 0 HG1 THR A 41 -3.165 8.280 7.181 1.00 1.47 H new ATOM 0 HG21 THR A 41 -3.504 10.641 6.427 1.00 2.07 H new ATOM 0 HG22 THR A 41 -3.407 10.889 4.667 1.00 2.07 H new ATOM 0 HG23 THR A 41 -4.882 10.205 5.389 1.00 2.07 H new ATOM 766 N GLU A 42 -1.474 8.960 3.022 1.00 0.84 N ATOM 767 CA GLU A 42 -0.090 8.836 2.543 1.00 0.86 C ATOM 768 C GLU A 42 0.826 8.162 3.565 1.00 0.62 C ATOM 769 O GLU A 42 1.394 7.126 3.245 1.00 0.69 O ATOM 770 CB GLU A 42 0.491 10.203 2.112 1.00 1.27 C ATOM 771 CG GLU A 42 1.303 10.197 0.798 1.00 2.38 C ATOM 772 CD GLU A 42 2.805 9.876 0.800 1.00 4.12 C ATOM 773 OE1 GLU A 42 3.440 9.682 1.863 1.00 4.95 O ATOM 774 OE2 GLU A 42 3.312 9.843 -0.351 1.00 5.31 O ATOM 0 H GLU A 42 -1.675 9.886 3.400 1.00 0.84 H new ATOM 0 HA GLU A 42 -0.131 8.190 1.666 1.00 0.86 H new ATOM 0 HB2 GLU A 42 -0.331 10.911 2.007 1.00 1.27 H new ATOM 0 HB3 GLU A 42 1.131 10.575 2.912 1.00 1.27 H new ATOM 0 HG2 GLU A 42 0.824 9.481 0.130 1.00 2.38 H new ATOM 0 HG3 GLU A 42 1.187 11.182 0.346 1.00 2.38 H new ATOM 781 N ARG A 43 0.995 8.720 4.775 1.00 0.62 N ATOM 782 CA ARG A 43 2.033 8.257 5.699 1.00 0.65 C ATOM 783 C ARG A 43 1.945 6.739 5.911 1.00 0.54 C ATOM 784 O ARG A 43 2.943 6.024 5.834 1.00 0.57 O ATOM 785 CB ARG A 43 1.985 9.049 7.024 1.00 0.75 C ATOM 786 CG ARG A 43 0.769 8.696 7.891 1.00 2.26 C ATOM 787 CD ARG A 43 0.654 9.480 9.199 1.00 2.79 C ATOM 788 NE ARG A 43 0.408 10.918 8.997 1.00 3.54 N ATOM 789 CZ ARG A 43 1.189 11.926 9.427 1.00 3.83 C ATOM 790 NH1 ARG A 43 2.428 11.687 9.873 1.00 4.17 N ATOM 791 NH2 ARG A 43 0.721 13.178 9.413 1.00 4.55 N ATOM 0 H ARG A 43 0.427 9.489 5.131 1.00 0.62 H new ATOM 0 HA ARG A 43 3.008 8.453 5.252 1.00 0.65 H new ATOM 0 HB2 ARG A 43 2.896 8.855 7.590 1.00 0.75 H new ATOM 0 HB3 ARG A 43 1.969 10.116 6.802 1.00 0.75 H new ATOM 0 HG2 ARG A 43 -0.135 8.862 7.306 1.00 2.26 H new ATOM 0 HG3 ARG A 43 0.806 7.632 8.125 1.00 2.26 H new ATOM 0 HD2 ARG A 43 -0.156 9.060 9.796 1.00 2.79 H new ATOM 0 HD3 ARG A 43 1.572 9.353 9.773 1.00 2.79 H new ATOM 0 HE ARG A 43 -0.434 11.174 8.482 1.00 3.54 H new ATOM 0 HH11 ARG A 43 2.789 10.733 9.889 1.00 4.17 H new ATOM 0 HH12 ARG A 43 3.011 12.459 10.197 1.00 4.17 H new ATOM 0 HH21 ARG A 43 -0.224 13.366 9.078 1.00 4.55 H new ATOM 0 HH22 ARG A 43 1.309 13.946 9.738 1.00 4.55 H new ATOM 805 N GLN A 44 0.721 6.262 6.143 1.00 0.47 N ATOM 806 CA GLN A 44 0.422 4.861 6.424 1.00 0.45 C ATOM 807 C GLN A 44 0.753 3.993 5.210 1.00 0.38 C ATOM 808 O GLN A 44 1.406 2.958 5.339 1.00 0.39 O ATOM 809 CB GLN A 44 -1.046 4.669 6.855 1.00 0.79 C ATOM 810 CG GLN A 44 -1.646 5.945 7.452 1.00 2.09 C ATOM 811 CD GLN A 44 -2.797 5.706 8.427 1.00 2.77 C ATOM 812 OE1 GLN A 44 -2.704 6.074 9.593 1.00 4.13 O ATOM 813 NE2 GLN A 44 -3.882 5.088 7.981 1.00 2.92 N ATOM 0 H GLN A 44 -0.109 6.855 6.140 1.00 0.47 H new ATOM 0 HA GLN A 44 1.048 4.546 7.258 1.00 0.45 H new ATOM 0 HB2 GLN A 44 -1.638 4.360 5.994 1.00 0.79 H new ATOM 0 HB3 GLN A 44 -1.105 3.864 7.588 1.00 0.79 H new ATOM 0 HG2 GLN A 44 -0.859 6.496 7.967 1.00 2.09 H new ATOM 0 HG3 GLN A 44 -2.000 6.580 6.640 1.00 2.09 H new ATOM 0 HE21 GLN A 44 -3.936 4.791 7.007 1.00 2.92 H new ATOM 0 HE22 GLN A 44 -4.663 4.909 8.612 1.00 2.92 H new ATOM 822 N ILE A 45 0.298 4.420 4.024 1.00 0.40 N ATOM 823 CA ILE A 45 0.550 3.685 2.796 1.00 0.43 C ATOM 824 C ILE A 45 2.048 3.612 2.584 1.00 0.45 C ATOM 825 O ILE A 45 2.586 2.541 2.335 1.00 0.56 O ATOM 826 CB ILE A 45 -0.143 4.390 1.622 1.00 0.62 C ATOM 827 CG1 ILE A 45 -1.584 3.922 1.398 1.00 0.93 C ATOM 828 CG2 ILE A 45 0.563 4.137 0.294 1.00 0.99 C ATOM 829 CD1 ILE A 45 -2.343 3.528 2.652 1.00 1.41 C ATOM 0 H ILE A 45 -0.247 5.273 3.898 1.00 0.40 H new ATOM 0 HA ILE A 45 0.149 2.674 2.862 1.00 0.43 H new ATOM 0 HB ILE A 45 -0.113 5.442 1.907 1.00 0.62 H new ATOM 0 HG12 ILE A 45 -2.133 4.719 0.897 1.00 0.93 H new ATOM 0 HG13 ILE A 45 -1.570 3.069 0.719 1.00 0.93 H new ATOM 0 HG21 ILE A 45 0.034 4.657 -0.504 1.00 0.99 H new ATOM 0 HG22 ILE A 45 1.587 4.505 0.351 1.00 0.99 H new ATOM 0 HG23 ILE A 45 0.573 3.067 0.085 1.00 0.99 H new ATOM 0 HD11 ILE A 45 -3.351 3.213 2.383 1.00 1.41 H new ATOM 0 HD12 ILE A 45 -1.826 2.706 3.147 1.00 1.41 H new ATOM 0 HD13 ILE A 45 -2.398 4.382 3.327 1.00 1.41 H new ATOM 841 N LYS A 46 2.715 4.759 2.672 1.00 0.44 N ATOM 842 CA LYS A 46 4.137 4.849 2.469 1.00 0.48 C ATOM 843 C LYS A 46 4.833 3.884 3.422 1.00 0.48 C ATOM 844 O LYS A 46 5.638 3.095 2.955 1.00 0.56 O ATOM 845 CB LYS A 46 4.599 6.298 2.637 1.00 0.55 C ATOM 846 CG LYS A 46 6.058 6.457 2.189 1.00 1.18 C ATOM 847 CD LYS A 46 6.890 7.164 3.263 1.00 2.22 C ATOM 848 CE LYS A 46 6.389 8.573 3.629 1.00 3.20 C ATOM 849 NZ LYS A 46 6.035 9.416 2.462 1.00 3.52 N ATOM 0 H LYS A 46 2.271 5.652 2.888 1.00 0.44 H new ATOM 0 HA LYS A 46 4.403 4.557 1.453 1.00 0.48 H new ATOM 0 HB2 LYS A 46 3.960 6.959 2.052 1.00 0.55 H new ATOM 0 HB3 LYS A 46 4.499 6.598 3.680 1.00 0.55 H new ATOM 0 HG2 LYS A 46 6.486 5.477 1.979 1.00 1.18 H new ATOM 0 HG3 LYS A 46 6.097 7.027 1.261 1.00 1.18 H new ATOM 0 HD2 LYS A 46 6.898 6.549 4.163 1.00 2.22 H new ATOM 0 HD3 LYS A 46 7.921 7.236 2.918 1.00 2.22 H new ATOM 0 HE2 LYS A 46 5.515 8.479 4.273 1.00 3.20 H new ATOM 0 HE3 LYS A 46 7.160 9.081 4.209 1.00 3.20 H new ATOM 0 HZ1 LYS A 46 6.054 10.418 2.739 1.00 3.52 H new ATOM 0 HZ2 LYS A 46 6.721 9.256 1.697 1.00 3.52 H new ATOM 0 HZ3 LYS A 46 5.082 9.166 2.130 1.00 3.52 H new ATOM 863 N ILE A 47 4.512 3.911 4.720 1.00 0.43 N ATOM 864 CA ILE A 47 5.020 2.960 5.710 1.00 0.45 C ATOM 865 C ILE A 47 4.818 1.505 5.254 1.00 0.42 C ATOM 866 O ILE A 47 5.782 0.738 5.182 1.00 0.50 O ATOM 867 CB ILE A 47 4.401 3.284 7.090 1.00 0.47 C ATOM 868 CG1 ILE A 47 5.251 4.364 7.785 1.00 0.63 C ATOM 869 CG2 ILE A 47 4.285 2.060 8.014 1.00 0.74 C ATOM 870 CD1 ILE A 47 4.440 5.227 8.758 1.00 2.12 C ATOM 0 H ILE A 47 3.881 4.607 5.117 1.00 0.43 H new ATOM 0 HA ILE A 47 6.100 3.067 5.809 1.00 0.45 H new ATOM 0 HB ILE A 47 3.386 3.636 6.905 1.00 0.47 H new ATOM 0 HG12 ILE A 47 6.067 3.885 8.326 1.00 0.63 H new ATOM 0 HG13 ILE A 47 5.703 5.005 7.029 1.00 0.63 H new ATOM 0 HG21 ILE A 47 3.843 2.362 8.964 1.00 0.74 H new ATOM 0 HG22 ILE A 47 3.654 1.307 7.543 1.00 0.74 H new ATOM 0 HG23 ILE A 47 5.276 1.643 8.192 1.00 0.74 H new ATOM 0 HD11 ILE A 47 5.093 5.970 9.217 1.00 2.12 H new ATOM 0 HD12 ILE A 47 3.640 5.732 8.216 1.00 2.12 H new ATOM 0 HD13 ILE A 47 4.009 4.594 9.534 1.00 2.12 H new ATOM 882 N TRP A 48 3.582 1.106 4.944 1.00 0.34 N ATOM 883 CA TRP A 48 3.295 -0.284 4.607 1.00 0.34 C ATOM 884 C TRP A 48 4.026 -0.699 3.312 1.00 0.41 C ATOM 885 O TRP A 48 4.712 -1.725 3.279 1.00 0.44 O ATOM 886 CB TRP A 48 1.781 -0.504 4.552 1.00 0.32 C ATOM 887 CG TRP A 48 1.383 -1.931 4.328 1.00 0.37 C ATOM 888 CD1 TRP A 48 1.049 -2.837 5.273 1.00 0.43 C ATOM 889 CD2 TRP A 48 1.330 -2.640 3.062 1.00 0.47 C ATOM 890 NE1 TRP A 48 0.779 -4.051 4.672 1.00 0.54 N ATOM 891 CE2 TRP A 48 0.943 -3.991 3.302 1.00 0.55 C ATOM 892 CE3 TRP A 48 1.505 -2.243 1.724 1.00 0.55 C ATOM 893 CZ2 TRP A 48 0.740 -4.901 2.252 1.00 0.66 C ATOM 894 CZ3 TRP A 48 1.414 -3.163 0.674 1.00 0.68 C ATOM 895 CH2 TRP A 48 0.986 -4.470 0.942 1.00 0.68 C ATOM 0 H TRP A 48 2.771 1.724 4.920 1.00 0.34 H new ATOM 0 HA TRP A 48 3.682 -0.939 5.388 1.00 0.34 H new ATOM 0 HB2 TRP A 48 1.339 -0.156 5.486 1.00 0.32 H new ATOM 0 HB3 TRP A 48 1.363 0.109 3.753 1.00 0.32 H new ATOM 0 HD1 TRP A 48 1.001 -2.642 6.334 1.00 0.43 H new ATOM 0 HE1 TRP A 48 0.493 -4.889 5.178 1.00 0.54 H new ATOM 0 HE3 TRP A 48 1.714 -1.207 1.503 1.00 0.55 H new ATOM 0 HZ2 TRP A 48 0.403 -5.908 2.449 1.00 0.66 H new ATOM 0 HZ3 TRP A 48 1.671 -2.869 -0.333 1.00 0.68 H new ATOM 0 HH2 TRP A 48 0.843 -5.159 0.122 1.00 0.68 H new ATOM 906 N PHE A 49 3.946 0.136 2.269 1.00 0.44 N ATOM 907 CA PHE A 49 4.727 -0.012 1.043 1.00 0.55 C ATOM 908 C PHE A 49 6.227 -0.044 1.367 1.00 0.65 C ATOM 909 O PHE A 49 6.943 -0.805 0.728 1.00 0.86 O ATOM 910 CB PHE A 49 4.396 1.064 -0.022 1.00 0.61 C ATOM 911 CG PHE A 49 3.239 0.747 -0.973 1.00 0.64 C ATOM 912 CD1 PHE A 49 1.934 0.638 -0.458 1.00 0.61 C ATOM 913 CD2 PHE A 49 3.484 0.378 -2.312 1.00 0.78 C ATOM 914 CE1 PHE A 49 0.887 0.150 -1.260 1.00 0.68 C ATOM 915 CE2 PHE A 49 2.431 -0.082 -3.124 1.00 0.85 C ATOM 916 CZ PHE A 49 1.132 -0.195 -2.600 1.00 0.79 C ATOM 0 H PHE A 49 3.326 0.945 2.257 1.00 0.44 H new ATOM 0 HA PHE A 49 4.445 -0.965 0.596 1.00 0.55 H new ATOM 0 HB2 PHE A 49 4.168 1.997 0.494 1.00 0.61 H new ATOM 0 HB3 PHE A 49 5.291 1.240 -0.619 1.00 0.61 H new ATOM 0 HD1 PHE A 49 1.735 0.932 0.562 1.00 0.61 H new ATOM 0 HD2 PHE A 49 4.483 0.449 -2.715 1.00 0.78 H new ATOM 0 HE1 PHE A 49 -0.105 0.040 -0.846 1.00 0.68 H new ATOM 0 HE2 PHE A 49 2.622 -0.349 -4.153 1.00 0.85 H new ATOM 0 HZ PHE A 49 0.324 -0.546 -3.225 1.00 0.79 H new ATOM 926 N GLN A 50 6.719 0.727 2.348 1.00 0.64 N ATOM 927 CA GLN A 50 8.124 0.737 2.757 1.00 0.75 C ATOM 928 C GLN A 50 8.537 -0.663 3.197 1.00 0.69 C ATOM 929 O GLN A 50 9.528 -1.209 2.712 1.00 0.84 O ATOM 930 CB GLN A 50 8.386 1.726 3.913 1.00 0.89 C ATOM 931 CG GLN A 50 9.695 2.500 3.720 1.00 0.85 C ATOM 932 CD GLN A 50 10.127 3.225 4.992 1.00 1.88 C ATOM 933 OE1 GLN A 50 11.284 3.144 5.386 1.00 3.29 O ATOM 934 NE2 GLN A 50 9.215 3.938 5.647 1.00 2.30 N ATOM 0 H GLN A 50 6.139 1.371 2.886 1.00 0.64 H new ATOM 0 HA GLN A 50 8.713 1.059 1.898 1.00 0.75 H new ATOM 0 HB2 GLN A 50 7.556 2.429 3.984 1.00 0.89 H new ATOM 0 HB3 GLN A 50 8.423 1.180 4.856 1.00 0.89 H new ATOM 0 HG2 GLN A 50 10.481 1.811 3.412 1.00 0.85 H new ATOM 0 HG3 GLN A 50 9.572 3.224 2.915 1.00 0.85 H new ATOM 0 HE21 GLN A 50 8.259 3.988 5.296 1.00 2.30 H new ATOM 0 HE22 GLN A 50 9.472 4.435 6.500 1.00 2.30 H new ATOM 943 N ASN A 51 7.773 -1.234 4.130 1.00 0.56 N ATOM 944 CA ASN A 51 8.049 -2.570 4.639 1.00 0.56 C ATOM 945 C ASN A 51 7.980 -3.569 3.492 1.00 0.58 C ATOM 946 O ASN A 51 8.929 -4.319 3.276 1.00 0.73 O ATOM 947 CB ASN A 51 7.079 -2.935 5.777 1.00 0.57 C ATOM 948 CG ASN A 51 7.838 -3.327 7.042 1.00 1.72 C ATOM 949 OD1 ASN A 51 8.576 -4.304 7.049 1.00 2.98 O ATOM 950 ND2 ASN A 51 7.676 -2.566 8.121 1.00 2.51 N ATOM 0 H ASN A 51 6.957 -0.787 4.547 1.00 0.56 H new ATOM 0 HA ASN A 51 9.054 -2.598 5.061 1.00 0.56 H new ATOM 0 HB2 ASN A 51 6.427 -2.088 5.989 1.00 0.57 H new ATOM 0 HB3 ASN A 51 6.439 -3.760 5.463 1.00 0.57 H new ATOM 0 HD21 ASN A 51 8.173 -2.791 8.983 1.00 2.51 H new ATOM 0 HD22 ASN A 51 7.055 -1.758 8.086 1.00 2.51 H new ATOM 957 N ARG A 52 6.895 -3.568 2.710 1.00 0.54 N ATOM 958 CA ARG A 52 6.750 -4.494 1.620 1.00 0.73 C ATOM 959 C ARG A 52 7.839 -4.293 0.554 1.00 0.97 C ATOM 960 O ARG A 52 8.163 -5.215 -0.189 1.00 1.67 O ATOM 961 CB ARG A 52 5.351 -4.248 1.072 1.00 0.82 C ATOM 962 CG ARG A 52 4.657 -5.430 0.445 1.00 0.93 C ATOM 963 CD ARG A 52 5.470 -6.629 -0.042 1.00 2.47 C ATOM 964 NE ARG A 52 4.526 -7.681 -0.426 1.00 3.13 N ATOM 965 CZ ARG A 52 4.813 -8.993 -0.559 1.00 4.69 C ATOM 966 NH1 ARG A 52 6.003 -9.455 -0.159 1.00 6.04 N ATOM 967 NH2 ARG A 52 3.935 -9.860 -1.070 1.00 5.50 N ATOM 0 H ARG A 52 6.110 -2.927 2.826 1.00 0.54 H new ATOM 0 HA ARG A 52 6.871 -5.527 1.946 1.00 0.73 H new ATOM 0 HB2 ARG A 52 4.726 -3.877 1.885 1.00 0.82 H new ATOM 0 HB3 ARG A 52 5.411 -3.453 0.328 1.00 0.82 H new ATOM 0 HG2 ARG A 52 3.934 -5.803 1.171 1.00 0.93 H new ATOM 0 HG3 ARG A 52 4.089 -5.057 -0.407 1.00 0.93 H new ATOM 0 HD2 ARG A 52 6.095 -6.348 -0.890 1.00 2.47 H new ATOM 0 HD3 ARG A 52 6.138 -6.983 0.743 1.00 2.47 H new ATOM 0 HE ARG A 52 3.564 -7.396 -0.610 1.00 3.13 H new ATOM 0 HH11 ARG A 52 6.689 -8.817 0.244 1.00 6.04 H new ATOM 0 HH12 ARG A 52 6.225 -10.446 -0.257 1.00 6.04 H new ATOM 0 HH21 ARG A 52 3.016 -9.537 -1.373 1.00 5.50 H new ATOM 0 HH22 ARG A 52 4.183 -10.846 -1.157 1.00 5.50 H new ATOM 981 N ARG A 53 8.407 -3.085 0.458 1.00 0.99 N ATOM 982 CA ARG A 53 9.544 -2.803 -0.406 1.00 1.26 C ATOM 983 C ARG A 53 10.707 -3.751 -0.065 1.00 0.78 C ATOM 984 O ARG A 53 11.417 -4.231 -0.956 1.00 0.72 O ATOM 985 CB ARG A 53 9.975 -1.320 -0.278 1.00 1.96 C ATOM 986 CG ARG A 53 10.189 -0.644 -1.638 1.00 2.37 C ATOM 987 CD ARG A 53 11.318 0.404 -1.632 1.00 3.35 C ATOM 988 NE ARG A 53 10.874 1.777 -1.320 1.00 3.70 N ATOM 989 CZ ARG A 53 11.695 2.739 -0.855 1.00 4.91 C ATOM 990 NH1 ARG A 53 12.709 2.420 -0.042 1.00 6.21 N ATOM 991 NH2 ARG A 53 11.520 4.014 -1.221 1.00 5.52 N ATOM 0 H ARG A 53 8.083 -2.274 0.985 1.00 0.99 H new ATOM 0 HA ARG A 53 9.252 -2.973 -1.442 1.00 1.26 H new ATOM 0 HB2 ARG A 53 9.215 -0.772 0.279 1.00 1.96 H new ATOM 0 HB3 ARG A 53 10.897 -1.263 0.300 1.00 1.96 H new ATOM 0 HG2 ARG A 53 10.416 -1.407 -2.382 1.00 2.37 H new ATOM 0 HG3 ARG A 53 9.260 -0.164 -1.947 1.00 2.37 H new ATOM 0 HD2 ARG A 53 12.071 0.104 -0.903 1.00 3.35 H new ATOM 0 HD3 ARG A 53 11.802 0.405 -2.609 1.00 3.35 H new ATOM 0 HE ARG A 53 9.892 2.010 -1.464 1.00 3.70 H new ATOM 0 HH11 ARG A 53 12.861 1.448 0.226 1.00 6.21 H new ATOM 0 HH12 ARG A 53 13.330 3.149 0.309 1.00 6.21 H new ATOM 0 HH21 ARG A 53 10.761 4.263 -1.856 1.00 5.52 H new ATOM 0 HH22 ARG A 53 12.145 4.737 -0.865 1.00 5.52 H new ATOM 1005 N MET A 54 10.949 -3.991 1.228 1.00 0.70 N ATOM 1006 CA MET A 54 11.929 -4.938 1.691 1.00 0.75 C ATOM 1007 C MET A 54 11.444 -6.342 1.308 1.00 0.65 C ATOM 1008 O MET A 54 10.248 -6.607 1.269 1.00 0.67 O ATOM 1009 CB MET A 54 12.155 -4.694 3.197 1.00 0.98 C ATOM 1010 CG MET A 54 12.262 -5.999 3.974 1.00 1.10 C ATOM 1011 SD MET A 54 12.914 -5.878 5.657 1.00 1.60 S ATOM 1012 CE MET A 54 11.428 -6.337 6.570 1.00 3.35 C ATOM 0 H MET A 54 10.453 -3.517 1.983 1.00 0.70 H new ATOM 0 HA MET A 54 12.908 -4.824 1.225 1.00 0.75 H new ATOM 0 HB2 MET A 54 13.066 -4.112 3.338 1.00 0.98 H new ATOM 0 HB3 MET A 54 11.333 -4.100 3.596 1.00 0.98 H new ATOM 0 HG2 MET A 54 11.271 -6.451 4.023 1.00 1.10 H new ATOM 0 HG3 MET A 54 12.896 -6.682 3.410 1.00 1.10 H new ATOM 0 HE1 MET A 54 11.611 -6.233 7.639 1.00 3.35 H new ATOM 0 HE2 MET A 54 10.605 -5.685 6.278 1.00 3.35 H new ATOM 0 HE3 MET A 54 11.168 -7.372 6.346 1.00 3.35 H new ATOM 1022 N LYS A 55 12.394 -7.219 0.973 1.00 0.86 N ATOM 1023 CA LYS A 55 12.141 -8.529 0.385 1.00 1.03 C ATOM 1024 C LYS A 55 11.764 -8.411 -1.101 1.00 1.00 C ATOM 1025 O LYS A 55 11.431 -9.407 -1.734 1.00 1.49 O ATOM 1026 CB LYS A 55 11.119 -9.333 1.214 1.00 1.25 C ATOM 1027 CG LYS A 55 11.394 -10.843 1.186 1.00 1.95 C ATOM 1028 CD LYS A 55 12.540 -11.265 2.120 1.00 2.88 C ATOM 1029 CE LYS A 55 12.137 -11.307 3.599 1.00 3.59 C ATOM 1030 NZ LYS A 55 13.206 -11.908 4.422 1.00 4.71 N ATOM 0 H LYS A 55 13.387 -7.028 1.109 1.00 0.86 H new ATOM 0 HA LYS A 55 13.068 -9.102 0.417 1.00 1.03 H new ATOM 0 HB2 LYS A 55 11.138 -8.983 2.246 1.00 1.25 H new ATOM 0 HB3 LYS A 55 10.116 -9.143 0.831 1.00 1.25 H new ATOM 0 HG2 LYS A 55 10.487 -11.377 1.470 1.00 1.95 H new ATOM 0 HG3 LYS A 55 11.635 -11.143 0.166 1.00 1.95 H new ATOM 0 HD2 LYS A 55 12.899 -12.250 1.821 1.00 2.88 H new ATOM 0 HD3 LYS A 55 13.372 -10.572 1.998 1.00 2.88 H new ATOM 0 HE2 LYS A 55 11.926 -10.297 3.951 1.00 3.59 H new ATOM 0 HE3 LYS A 55 11.218 -11.882 3.713 1.00 3.59 H new ATOM 0 HZ1 LYS A 55 12.909 -11.925 5.419 1.00 4.71 H new ATOM 0 HZ2 LYS A 55 13.388 -12.879 4.099 1.00 4.71 H new ATOM 0 HZ3 LYS A 55 14.074 -11.343 4.329 1.00 4.71 H new ATOM 1044 N TRP A 56 11.861 -7.203 -1.674 1.00 0.74 N ATOM 1045 CA TRP A 56 11.945 -6.999 -3.108 1.00 0.81 C ATOM 1046 C TRP A 56 13.286 -6.328 -3.381 1.00 0.82 C ATOM 1047 O TRP A 56 14.208 -6.947 -3.901 1.00 1.01 O ATOM 1048 CB TRP A 56 10.755 -6.168 -3.595 1.00 0.98 C ATOM 1049 CG TRP A 56 10.594 -6.072 -5.075 1.00 1.30 C ATOM 1050 CD1 TRP A 56 9.748 -6.809 -5.829 1.00 1.65 C ATOM 1051 CD2 TRP A 56 11.254 -5.158 -5.992 1.00 1.58 C ATOM 1052 NE1 TRP A 56 9.806 -6.381 -7.138 1.00 2.00 N ATOM 1053 CE2 TRP A 56 10.699 -5.342 -7.291 1.00 1.98 C ATOM 1054 CE3 TRP A 56 12.243 -4.165 -5.839 1.00 1.79 C ATOM 1055 CZ2 TRP A 56 11.071 -4.548 -8.383 1.00 2.39 C ATOM 1056 CZ3 TRP A 56 12.630 -3.366 -6.934 1.00 2.25 C ATOM 1057 CH2 TRP A 56 12.017 -3.530 -8.190 1.00 2.50 C ATOM 0 H TRP A 56 11.883 -6.335 -1.138 1.00 0.74 H new ATOM 0 HA TRP A 56 11.895 -7.940 -3.656 1.00 0.81 H new ATOM 0 HB2 TRP A 56 9.843 -6.593 -3.176 1.00 0.98 H new ATOM 0 HB3 TRP A 56 10.851 -5.160 -3.192 1.00 0.98 H new ATOM 0 HD1 TRP A 56 9.123 -7.610 -5.462 1.00 1.65 H new ATOM 0 HE1 TRP A 56 9.257 -6.783 -7.898 1.00 2.00 H new ATOM 0 HE3 TRP A 56 12.708 -4.015 -4.876 1.00 1.79 H new ATOM 0 HZ2 TRP A 56 10.637 -4.716 -9.357 1.00 2.39 H new ATOM 0 HZ3 TRP A 56 13.403 -2.622 -6.808 1.00 2.25 H new ATOM 0 HH2 TRP A 56 12.275 -2.872 -9.006 1.00 2.50 H new