USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 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 31 GLN : amide:sc= -0.807 K(o=-0.81,f=-0.12) USER MOD Set 1.2: A 35 GLN : amide:sc= 0.00147 K(o=-0.81,f=-0.14) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.369 X(o=-0.37,f=0) USER MOD Single : A 14 GLN : amide:sc= -1.11 K(o=-1.1,f=0) USER MOD Single : A 18 GLN : amide:sc= -2.49! K(o=-2.5!,f=-0.062) USER MOD Single : A 19 SER OG : rot 76:sc= 0.128 USER MOD Single : A 21 GLN : amide:sc= -0.555 K(o=-0.55,f=-8.2!) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 24 GLN : amide:sc= -1.01 K(o=-1,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 30 GLN : amide:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.674 0.418 -3.905 1.00 0.00 N ATOM 94 CA TYR A 7 1.032 -0.814 -4.586 1.00 0.00 C ATOM 95 C TYR A 7 2.270 -1.390 -3.932 1.00 0.00 C ATOM 96 O TYR A 7 2.444 -2.602 -3.872 1.00 0.00 O ATOM 97 CB TYR A 7 1.260 -0.600 -6.088 1.00 0.00 C ATOM 98 CG TYR A 7 1.373 -1.893 -6.879 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.606 -2.446 -7.175 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.235 -2.563 -7.316 1.00 0.00 C ATOM 101 CE1 TYR A 7 2.708 -3.630 -7.883 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.328 -3.747 -8.026 1.00 0.00 C ATOM 103 CZ TYR A 7 1.571 -4.276 -8.308 1.00 0.00 C ATOM 104 OH TYR A 7 1.679 -5.475 -9.003 1.00 0.00 O ATOM 0 HA TYR A 7 0.202 -1.514 -4.496 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.438 -0.009 -6.491 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.170 -0.017 -6.229 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.505 -1.945 -6.848 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.739 -2.151 -7.097 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.680 -4.047 -8.102 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.566 -4.254 -8.357 1.00 0.00 H new ATOM 0 HH TYR A 7 0.784 -5.803 -9.231 1.00 0.00 H new ATOM 114 N LYS A 8 3.125 -0.508 -3.436 1.00 0.00 N ATOM 115 CA LYS A 8 4.294 -0.897 -2.686 1.00 0.00 C ATOM 116 C LYS A 8 3.836 -1.676 -1.454 1.00 0.00 C ATOM 117 O LYS A 8 4.319 -2.777 -1.183 1.00 0.00 O ATOM 118 CB LYS A 8 5.067 0.351 -2.258 1.00 0.00 C ATOM 119 CG LYS A 8 6.349 0.073 -1.491 1.00 0.00 C ATOM 120 CD LYS A 8 6.963 1.357 -0.934 1.00 0.00 C ATOM 121 CE LYS A 8 7.341 2.344 -2.028 1.00 0.00 C ATOM 122 NZ LYS A 8 7.943 3.579 -1.478 1.00 0.00 N ATOM 0 H LYS A 8 3.021 0.501 -3.547 1.00 0.00 H new ATOM 0 HA LYS A 8 4.947 -1.519 -3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.311 0.933 -3.147 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.417 0.970 -1.640 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.141 -0.616 -0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.067 -0.419 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.255 1.829 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.850 1.109 -0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.045 1.872 -2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.454 2.600 -2.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.186 4.224 -2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.263 4.044 -0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.804 3.339 -0.947 1.00 0.00 H new ATOM 136 N ARG A 9 2.854 -1.114 -0.753 1.00 0.00 N ATOM 137 CA ARG A 9 2.284 -1.748 0.424 1.00 0.00 C ATOM 138 C ARG A 9 1.599 -3.044 0.073 1.00 0.00 C ATOM 139 O ARG A 9 1.731 -4.020 0.797 1.00 0.00 O ATOM 140 CB ARG A 9 1.331 -0.819 1.168 1.00 0.00 C ATOM 141 CG ARG A 9 2.013 0.388 1.780 1.00 0.00 C ATOM 142 CD ARG A 9 3.145 -0.034 2.707 1.00 0.00 C ATOM 143 NE ARG A 9 2.699 -0.972 3.755 1.00 0.00 N ATOM 144 CZ ARG A 9 3.496 -1.835 4.408 1.00 0.00 C ATOM 145 NH1 ARG A 9 4.787 -1.913 4.114 1.00 0.00 N ATOM 146 NH2 ARG A 9 2.986 -2.623 5.344 1.00 0.00 N ATOM 0 H ARG A 9 2.436 -0.213 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 9 3.114 -1.972 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.558 -0.478 0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.831 -1.381 1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.405 1.028 0.989 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.285 0.978 2.336 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.936 -0.500 2.120 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.575 0.851 3.176 1.00 0.00 H new ATOM 0 HE ARG A 9 1.710 -0.965 4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.182 -1.315 3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.385 -2.571 4.614 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.992 -2.573 5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.588 -3.279 5.842 1.00 0.00 H new ATOM 160 N LEU A 10 0.882 -3.053 -1.038 1.00 0.00 N ATOM 161 CA LEU A 10 0.241 -4.258 -1.534 1.00 0.00 C ATOM 162 C LEU A 10 1.252 -5.374 -1.723 1.00 0.00 C ATOM 163 O LEU A 10 1.029 -6.493 -1.258 1.00 0.00 O ATOM 164 CB LEU A 10 -0.519 -3.985 -2.838 1.00 0.00 C ATOM 165 CG LEU A 10 -1.066 -5.212 -3.581 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.935 -6.077 -2.680 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.833 -4.784 -4.814 1.00 0.00 C ATOM 0 H LEU A 10 0.729 -2.229 -1.619 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.483 -4.580 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.354 -3.321 -2.614 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.145 -3.445 -3.513 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.214 -5.818 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.302 -6.935 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.346 -6.425 -1.832 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.780 -5.491 -2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.214 -5.665 -5.330 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.667 -4.146 -4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.171 -4.232 -5.481 1.00 0.00 H new ATOM 179 N GLN A 11 2.363 -5.058 -2.375 1.00 0.00 N ATOM 180 CA GLN A 11 3.431 -6.019 -2.608 1.00 0.00 C ATOM 181 C GLN A 11 3.938 -6.593 -1.299 1.00 0.00 C ATOM 182 O GLN A 11 4.061 -7.822 -1.157 1.00 0.00 O ATOM 183 CB GLN A 11 4.579 -5.385 -3.385 1.00 0.00 C ATOM 184 CG GLN A 11 4.232 -5.025 -4.812 1.00 0.00 C ATOM 185 CD GLN A 11 5.361 -4.316 -5.515 1.00 0.00 C ATOM 186 OE1 GLN A 11 6.224 -4.951 -6.121 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.362 -3.013 -5.455 1.00 0.00 N ATOM 0 H GLN A 11 2.548 -4.130 -2.756 1.00 0.00 H new ATOM 0 HA GLN A 11 3.019 -6.832 -3.206 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.904 -4.485 -2.863 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.424 -6.073 -3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.978 -5.931 -5.361 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.347 -4.389 -4.819 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.628 -2.526 -4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.097 -2.482 -5.921 1.00 0.00 H new ATOM 196 N GLU A 12 4.204 -5.723 -0.344 1.00 0.00 N ATOM 197 CA GLU A 12 4.667 -6.142 0.954 1.00 0.00 C ATOM 198 C GLU A 12 3.613 -6.969 1.671 1.00 0.00 C ATOM 199 O GLU A 12 3.918 -8.034 2.197 1.00 0.00 O ATOM 200 CB GLU A 12 5.066 -4.942 1.798 1.00 0.00 C ATOM 201 CG GLU A 12 6.190 -4.137 1.186 1.00 0.00 C ATOM 202 CD GLU A 12 7.418 -4.972 0.930 1.00 0.00 C ATOM 203 OE1 GLU A 12 8.184 -5.230 1.861 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.634 -5.405 -0.210 1.00 0.00 O ATOM 0 H GLU A 12 4.104 -4.713 -0.450 1.00 0.00 H new ATOM 0 HA GLU A 12 5.547 -6.768 0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.198 -4.297 1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.369 -5.285 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.850 -3.697 0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.446 -3.312 1.850 1.00 0.00 H new ATOM 211 N CYS A 13 2.381 -6.503 1.631 1.00 0.00 N ATOM 212 CA CYS A 13 1.272 -7.161 2.299 1.00 0.00 C ATOM 213 C CYS A 13 1.099 -8.592 1.780 1.00 0.00 C ATOM 214 O CYS A 13 1.120 -9.543 2.559 1.00 0.00 O ATOM 215 CB CYS A 13 -0.029 -6.350 2.130 1.00 0.00 C ATOM 216 SG CYS A 13 -1.416 -6.880 3.208 1.00 0.00 S ATOM 0 H CYS A 13 2.118 -5.653 1.132 1.00 0.00 H new ATOM 0 HA CYS A 13 1.498 -7.214 3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.186 -5.300 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.350 -6.418 1.090 1.00 0.00 H new ATOM 221 N GLN A 14 1.013 -8.756 0.457 1.00 0.00 N ATOM 222 CA GLN A 14 0.830 -10.086 -0.122 1.00 0.00 C ATOM 223 C GLN A 14 2.019 -11.013 0.140 1.00 0.00 C ATOM 224 O GLN A 14 1.824 -12.201 0.372 1.00 0.00 O ATOM 225 CB GLN A 14 0.437 -10.048 -1.613 1.00 0.00 C ATOM 226 CG GLN A 14 1.357 -9.226 -2.493 1.00 0.00 C ATOM 227 CD GLN A 14 0.964 -9.251 -3.947 1.00 0.00 C ATOM 228 OE1 GLN A 14 1.418 -10.095 -4.713 1.00 0.00 O ATOM 229 NE2 GLN A 14 0.135 -8.333 -4.338 1.00 0.00 N ATOM 0 H GLN A 14 1.066 -7.997 -0.222 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.022 -10.518 0.403 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.411 -11.069 -1.993 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.574 -9.650 -1.697 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.360 -8.194 -2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.376 -9.600 -2.392 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.220 -7.649 -3.670 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.162 -8.295 -5.313 1.00 0.00 H new ATOM 238 N ARG A 15 3.254 -10.484 0.142 1.00 0.00 N ATOM 239 CA ARG A 15 4.379 -11.330 0.458 1.00 0.00 C ATOM 240 C ARG A 15 4.416 -11.719 1.926 1.00 0.00 C ATOM 241 O ARG A 15 4.887 -12.792 2.274 1.00 0.00 O ATOM 242 CB ARG A 15 5.697 -10.827 -0.114 1.00 0.00 C ATOM 243 CG ARG A 15 6.244 -9.566 0.428 1.00 0.00 C ATOM 244 CD ARG A 15 6.890 -9.737 1.778 1.00 0.00 C ATOM 245 NE ARG A 15 7.344 -8.472 2.251 1.00 0.00 N ATOM 246 CZ ARG A 15 7.634 -8.169 3.521 1.00 0.00 C ATOM 247 NH1 ARG A 15 7.546 -9.094 4.473 1.00 0.00 N ATOM 248 NH2 ARG A 15 8.010 -6.946 3.824 1.00 0.00 N ATOM 0 H ARG A 15 3.478 -9.511 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 15 4.222 -12.270 -0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.445 -11.607 0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.570 -10.703 -1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.977 -9.164 -0.271 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.442 -8.832 0.505 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.177 -10.166 2.482 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.726 -10.432 1.707 1.00 0.00 H new ATOM 0 HE ARG A 15 7.458 -7.731 1.559 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.256 -10.043 4.237 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.769 -8.854 5.439 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.078 -6.238 3.093 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.233 -6.706 4.790 1.00 0.00 H new ATOM 262 N ARG A 16 3.869 -10.853 2.777 1.00 0.00 N ATOM 263 CA ARG A 16 3.733 -11.159 4.196 1.00 0.00 C ATOM 264 C ARG A 16 2.759 -12.280 4.376 1.00 0.00 C ATOM 265 O ARG A 16 3.011 -13.213 5.124 1.00 0.00 O ATOM 266 CB ARG A 16 3.262 -9.961 5.006 1.00 0.00 C ATOM 267 CG ARG A 16 4.265 -8.850 5.151 1.00 0.00 C ATOM 268 CD ARG A 16 3.711 -7.738 6.013 1.00 0.00 C ATOM 269 NE ARG A 16 3.307 -8.218 7.348 1.00 0.00 N ATOM 270 CZ ARG A 16 3.104 -7.442 8.412 1.00 0.00 C ATOM 271 NH1 ARG A 16 3.298 -6.123 8.332 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.704 -7.990 9.552 1.00 0.00 N ATOM 0 H ARG A 16 3.514 -9.936 2.507 1.00 0.00 H new ATOM 0 HA ARG A 16 4.721 -11.442 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.363 -9.558 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.978 -10.304 6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.182 -9.237 5.594 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.526 -8.459 4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.462 -6.956 6.122 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.852 -7.288 5.515 1.00 0.00 H new ATOM 0 HE ARG A 16 3.173 -9.222 7.466 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.603 -5.705 7.453 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.141 -5.534 9.150 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.554 -8.997 9.609 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.546 -7.404 10.372 1.00 0.00 H new ATOM 286 N CYS A 17 1.655 -12.191 3.666 1.00 0.00 N ATOM 287 CA CYS A 17 0.622 -13.215 3.689 1.00 0.00 C ATOM 288 C CYS A 17 1.183 -14.580 3.333 1.00 0.00 C ATOM 289 O CYS A 17 0.804 -15.574 3.910 1.00 0.00 O ATOM 290 CB CYS A 17 -0.491 -12.866 2.723 1.00 0.00 C ATOM 291 SG CYS A 17 -1.375 -11.342 3.116 1.00 0.00 S ATOM 0 H CYS A 17 1.444 -11.404 3.052 1.00 0.00 H new ATOM 0 HA CYS A 17 0.228 -13.255 4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.071 -12.779 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.205 -13.689 2.699 1.00 0.00 H new ATOM 296 N GLN A 18 2.104 -14.605 2.388 1.00 0.00 N ATOM 297 CA GLN A 18 2.736 -15.840 1.935 1.00 0.00 C ATOM 298 C GLN A 18 3.661 -16.441 3.003 1.00 0.00 C ATOM 299 O GLN A 18 4.080 -17.593 2.896 1.00 0.00 O ATOM 300 CB GLN A 18 3.499 -15.584 0.640 1.00 0.00 C ATOM 301 CG GLN A 18 2.616 -15.111 -0.495 1.00 0.00 C ATOM 302 CD GLN A 18 3.369 -14.917 -1.792 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.516 -15.840 -2.583 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.799 -13.714 -2.051 1.00 0.00 N ATOM 0 H GLN A 18 2.439 -13.769 1.909 1.00 0.00 H new ATOM 0 HA GLN A 18 1.949 -16.572 1.751 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.272 -14.838 0.824 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.006 -16.501 0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.816 -15.835 -0.651 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.144 -14.170 -0.212 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.661 -12.966 -1.371 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.273 -13.521 -2.933 1.00 0.00 H new ATOM 313 N SER A 19 3.980 -15.662 4.007 1.00 0.00 N ATOM 314 CA SER A 19 4.821 -16.117 5.081 1.00 0.00 C ATOM 315 C SER A 19 3.983 -16.379 6.349 1.00 0.00 C ATOM 316 O SER A 19 4.128 -17.411 7.017 1.00 0.00 O ATOM 317 CB SER A 19 5.883 -15.056 5.362 1.00 0.00 C ATOM 318 OG SER A 19 6.581 -14.709 4.168 1.00 0.00 O ATOM 0 H SER A 19 3.664 -14.697 4.101 1.00 0.00 H new ATOM 0 HA SER A 19 5.302 -17.052 4.793 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.413 -14.168 5.785 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.588 -15.429 6.105 1.00 0.00 H new ATOM 0 HG SER A 19 6.014 -14.135 3.613 1.00 0.00 H new ATOM 324 N GLU A 20 3.112 -15.443 6.677 1.00 0.00 N ATOM 325 CA GLU A 20 2.306 -15.521 7.872 1.00 0.00 C ATOM 326 C GLU A 20 1.105 -16.444 7.701 1.00 0.00 C ATOM 327 O GLU A 20 0.607 -16.987 8.680 1.00 0.00 O ATOM 328 CB GLU A 20 1.844 -14.118 8.270 1.00 0.00 C ATOM 329 CG GLU A 20 2.995 -13.155 8.503 1.00 0.00 C ATOM 330 CD GLU A 20 2.552 -11.763 8.896 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.041 -11.577 10.022 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.743 -10.817 8.099 1.00 0.00 O ATOM 0 H GLU A 20 2.946 -14.606 6.118 1.00 0.00 H new ATOM 0 HA GLU A 20 2.924 -15.946 8.663 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.197 -13.720 7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.244 -14.184 9.177 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.640 -13.556 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.595 -13.093 7.595 1.00 0.00 H new ATOM 339 N GLN A 21 0.643 -16.618 6.478 1.00 0.00 N ATOM 340 CA GLN A 21 -0.508 -17.453 6.216 1.00 0.00 C ATOM 341 C GLN A 21 -0.170 -18.505 5.153 1.00 0.00 C ATOM 342 O GLN A 21 0.942 -18.514 4.605 1.00 0.00 O ATOM 343 CB GLN A 21 -1.690 -16.588 5.736 1.00 0.00 C ATOM 344 CG GLN A 21 -2.105 -15.463 6.690 1.00 0.00 C ATOM 345 CD GLN A 21 -2.546 -15.954 8.063 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.077 -17.047 8.213 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.361 -15.140 9.061 1.00 0.00 N ATOM 0 H GLN A 21 1.051 -16.189 5.648 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.788 -17.960 7.139 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.430 -16.149 4.773 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.550 -17.237 5.569 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.268 -14.775 6.812 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.920 -14.897 6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.916 -14.236 8.906 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.661 -15.406 9.999 1.00 0.00 H new ATOM 356 N GLN A 22 -1.127 -19.379 4.884 1.00 0.00 N ATOM 357 CA GLN A 22 -1.056 -20.398 3.839 1.00 0.00 C ATOM 358 C GLN A 22 -2.458 -20.916 3.611 1.00 0.00 C ATOM 359 O GLN A 22 -3.353 -20.576 4.376 1.00 0.00 O ATOM 360 CB GLN A 22 -0.128 -21.560 4.213 1.00 0.00 C ATOM 361 CG GLN A 22 -0.503 -22.268 5.501 1.00 0.00 C ATOM 362 CD GLN A 22 0.380 -23.453 5.804 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.903 -24.114 4.901 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.546 -23.746 7.056 1.00 0.00 N ATOM 0 H GLN A 22 -2.005 -19.402 5.402 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.642 -19.948 2.937 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.128 -22.286 3.400 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.890 -21.182 4.303 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.447 -21.560 6.328 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.539 -22.601 5.437 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.099 -23.178 7.776 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.123 -24.544 7.321 1.00 0.00 H new ATOM 373 N GLY A 23 -2.652 -21.699 2.576 1.00 0.00 N ATOM 374 CA GLY A 23 -3.970 -22.260 2.277 1.00 0.00 C ATOM 375 C GLY A 23 -5.011 -21.192 2.017 1.00 0.00 C ATOM 376 O GLY A 23 -4.714 -20.174 1.354 1.00 0.00 O ATOM 0 H GLY A 23 -1.919 -21.969 1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.895 -22.909 1.405 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.294 -22.883 3.111 1.00 0.00 H new ATOM 380 N GLN A 24 -6.205 -21.388 2.564 1.00 0.00 N ATOM 381 CA GLN A 24 -7.293 -20.423 2.442 1.00 0.00 C ATOM 382 C GLN A 24 -6.906 -19.133 3.123 1.00 0.00 C ATOM 383 O GLN A 24 -7.248 -18.058 2.661 1.00 0.00 O ATOM 384 CB GLN A 24 -8.588 -20.945 3.060 1.00 0.00 C ATOM 385 CG GLN A 24 -9.206 -22.136 2.355 1.00 0.00 C ATOM 386 CD GLN A 24 -10.486 -22.621 3.031 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.822 -23.805 2.975 1.00 0.00 O ATOM 388 NE2 GLN A 24 -11.196 -21.734 3.689 1.00 0.00 N ATOM 0 H GLN A 24 -6.447 -22.219 3.104 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.467 -20.255 1.379 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.392 -21.218 4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.317 -20.134 3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.425 -21.868 1.321 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.483 -22.952 2.327 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.895 -20.760 3.719 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.049 -22.019 4.170 1.00 0.00 H new ATOM 397 N ARG A 25 -6.151 -19.254 4.208 1.00 0.00 N ATOM 398 CA ARG A 25 -5.670 -18.109 4.963 1.00 0.00 C ATOM 399 C ARG A 25 -4.867 -17.166 4.079 1.00 0.00 C ATOM 400 O ARG A 25 -5.005 -15.951 4.175 1.00 0.00 O ATOM 401 CB ARG A 25 -4.809 -18.583 6.107 1.00 0.00 C ATOM 402 CG ARG A 25 -5.540 -19.389 7.147 1.00 0.00 C ATOM 403 CD ARG A 25 -6.522 -18.528 7.906 1.00 0.00 C ATOM 404 NE ARG A 25 -5.872 -17.334 8.467 1.00 0.00 N ATOM 405 CZ ARG A 25 -6.514 -16.229 8.861 1.00 0.00 C ATOM 406 NH1 ARG A 25 -7.842 -16.200 8.885 1.00 0.00 N ATOM 407 NH2 ARG A 25 -5.826 -15.171 9.266 1.00 0.00 N ATOM 0 H ARG A 25 -5.855 -20.153 4.588 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.534 -17.566 5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.994 -19.185 5.706 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.358 -17.716 6.589 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.068 -20.214 6.668 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.824 -19.829 7.841 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.331 -18.225 7.241 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.972 -19.110 8.710 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.857 -17.350 8.563 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.375 -17.022 8.602 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.328 -15.355 9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.806 -15.199 9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.316 -14.328 9.566 1.00 0.00 H new ATOM 421 N LEU A 26 -4.040 -17.731 3.212 1.00 0.00 N ATOM 422 CA LEU A 26 -3.241 -16.936 2.297 1.00 0.00 C ATOM 423 C LEU A 26 -4.118 -16.250 1.290 1.00 0.00 C ATOM 424 O LEU A 26 -3.950 -15.057 1.033 1.00 0.00 O ATOM 425 CB LEU A 26 -2.175 -17.785 1.599 1.00 0.00 C ATOM 426 CG LEU A 26 -1.434 -17.139 0.416 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.766 -15.855 0.835 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.415 -18.094 -0.168 1.00 0.00 C ATOM 0 H LEU A 26 -3.906 -18.738 3.124 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.724 -16.175 2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.435 -18.079 2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.649 -18.700 1.243 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.172 -16.908 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.249 -15.418 -0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.518 -15.156 1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.047 -16.061 1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.096 -17.615 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.313 -18.362 0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.919 -18.994 -0.520 1.00 0.00 H new ATOM 440 N GLN A 27 -5.055 -16.999 0.752 1.00 0.00 N ATOM 441 CA GLN A 27 -5.988 -16.505 -0.242 1.00 0.00 C ATOM 442 C GLN A 27 -6.770 -15.323 0.312 1.00 0.00 C ATOM 443 O GLN A 27 -6.824 -14.268 -0.314 1.00 0.00 O ATOM 444 CB GLN A 27 -6.901 -17.641 -0.689 1.00 0.00 C ATOM 445 CG GLN A 27 -6.124 -18.775 -1.344 1.00 0.00 C ATOM 446 CD GLN A 27 -6.952 -20.003 -1.642 1.00 0.00 C ATOM 447 OE1 GLN A 27 -8.166 -19.929 -1.882 1.00 0.00 O ATOM 448 NE2 GLN A 27 -6.304 -21.144 -1.654 1.00 0.00 N ATOM 0 H GLN A 27 -5.194 -17.980 0.994 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.445 -16.147 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.448 -18.026 0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.641 -17.256 -1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.687 -18.411 -2.274 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.297 -19.058 -0.692 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.305 -21.165 -1.451 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.800 -22.010 -1.866 1.00 0.00 H new ATOM 457 N GLU A 28 -7.312 -15.494 1.516 1.00 0.00 N ATOM 458 CA GLU A 28 -8.003 -14.434 2.223 1.00 0.00 C ATOM 459 C GLU A 28 -7.097 -13.241 2.424 1.00 0.00 C ATOM 460 O GLU A 28 -7.426 -12.141 2.011 1.00 0.00 O ATOM 461 CB GLU A 28 -8.473 -14.929 3.587 1.00 0.00 C ATOM 462 CG GLU A 28 -9.580 -15.940 3.521 1.00 0.00 C ATOM 463 CD GLU A 28 -10.844 -15.345 2.967 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.608 -14.704 3.739 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.109 -15.498 1.762 1.00 0.00 O ATOM 0 H GLU A 28 -7.281 -16.377 2.025 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.861 -14.136 1.620 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.626 -15.367 4.115 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -8.809 -14.075 4.176 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.270 -16.779 2.899 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.771 -16.336 4.518 1.00 0.00 H new ATOM 472 N CYS A 29 -5.939 -13.488 3.018 1.00 0.00 N ATOM 473 CA CYS A 29 -4.990 -12.439 3.372 1.00 0.00 C ATOM 474 C CYS A 29 -4.606 -11.592 2.164 1.00 0.00 C ATOM 475 O CYS A 29 -4.794 -10.370 2.177 1.00 0.00 O ATOM 476 CB CYS A 29 -3.742 -13.045 4.021 1.00 0.00 C ATOM 477 SG CYS A 29 -2.550 -11.831 4.695 1.00 0.00 S ATOM 0 H CYS A 29 -5.628 -14.426 3.270 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.479 -11.781 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.056 -13.708 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.230 -13.662 3.282 1.00 0.00 H new ATOM 482 N GLN A 30 -4.121 -12.234 1.092 1.00 0.00 N ATOM 483 CA GLN A 30 -3.707 -11.476 -0.094 1.00 0.00 C ATOM 484 C GLN A 30 -4.876 -10.734 -0.729 1.00 0.00 C ATOM 485 O GLN A 30 -4.717 -9.596 -1.176 1.00 0.00 O ATOM 486 CB GLN A 30 -2.980 -12.330 -1.142 1.00 0.00 C ATOM 487 CG GLN A 30 -3.773 -13.506 -1.666 1.00 0.00 C ATOM 488 CD GLN A 30 -3.113 -14.158 -2.846 1.00 0.00 C ATOM 489 OE1 GLN A 30 -3.391 -13.814 -3.996 1.00 0.00 O ATOM 490 NE2 GLN A 30 -2.200 -15.049 -2.586 1.00 0.00 N ATOM 0 H GLN A 30 -4.008 -13.245 1.022 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.987 -10.743 0.270 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.705 -11.692 -1.982 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.052 -12.701 -0.707 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.898 -14.241 -0.870 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.771 -13.171 -1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.999 -15.307 -1.620 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.685 -15.489 -3.349 1.00 0.00 H new ATOM 499 N GLN A 31 -6.056 -11.355 -0.717 1.00 0.00 N ATOM 500 CA GLN A 31 -7.249 -10.749 -1.281 1.00 0.00 C ATOM 501 C GLN A 31 -7.608 -9.501 -0.478 1.00 0.00 C ATOM 502 O GLN A 31 -7.976 -8.468 -1.045 1.00 0.00 O ATOM 503 CB GLN A 31 -8.420 -11.747 -1.280 1.00 0.00 C ATOM 504 CG GLN A 31 -9.675 -11.250 -1.989 1.00 0.00 C ATOM 505 CD GLN A 31 -9.460 -10.971 -3.475 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.098 -10.089 -4.049 1.00 0.00 O ATOM 507 NE2 GLN A 31 -8.613 -11.742 -4.119 1.00 0.00 N ATOM 0 H GLN A 31 -6.205 -12.282 -0.319 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.052 -10.468 -2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.093 -12.672 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.673 -11.990 -0.248 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.465 -11.992 -1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.022 -10.339 -1.502 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.098 -12.465 -3.617 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.470 -11.617 -5.121 1.00 0.00 H new ATOM 516 N ARG A 32 -7.453 -9.593 0.839 1.00 0.00 N ATOM 517 CA ARG A 32 -7.708 -8.473 1.725 1.00 0.00 C ATOM 518 C ARG A 32 -6.710 -7.363 1.471 1.00 0.00 C ATOM 519 O ARG A 32 -7.088 -6.203 1.442 1.00 0.00 O ATOM 520 CB ARG A 32 -7.692 -8.892 3.199 1.00 0.00 C ATOM 521 CG ARG A 32 -8.747 -9.925 3.564 1.00 0.00 C ATOM 522 CD ARG A 32 -10.157 -9.449 3.256 1.00 0.00 C ATOM 523 NE ARG A 32 -10.528 -8.258 4.029 1.00 0.00 N ATOM 524 CZ ARG A 32 -11.782 -7.887 4.293 1.00 0.00 C ATOM 525 NH1 ARG A 32 -12.795 -8.547 3.758 1.00 0.00 N ATOM 526 NH2 ARG A 32 -12.015 -6.845 5.085 1.00 0.00 N ATOM 0 H ARG A 32 -7.149 -10.442 1.315 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.710 -8.103 1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.708 -9.293 3.441 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.836 -8.007 3.819 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.551 -10.848 3.019 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.670 -10.159 4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.238 -9.228 2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.863 -10.252 3.469 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.774 -7.673 4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.618 -9.341 3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.753 -8.262 3.961 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.235 -6.329 5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.974 -6.562 5.286 1.00 0.00 H new ATOM 540 N CYS A 33 -5.447 -7.728 1.243 1.00 0.00 N ATOM 541 CA CYS A 33 -4.408 -6.750 0.895 1.00 0.00 C ATOM 542 C CYS A 33 -4.797 -6.018 -0.380 1.00 0.00 C ATOM 543 O CYS A 33 -4.617 -4.802 -0.499 1.00 0.00 O ATOM 544 CB CYS A 33 -3.044 -7.427 0.695 1.00 0.00 C ATOM 545 SG CYS A 33 -2.401 -8.302 2.153 1.00 0.00 S ATOM 0 H CYS A 33 -5.117 -8.692 1.292 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.323 -6.044 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.124 -8.135 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.320 -6.670 0.395 1.00 0.00 H new ATOM 550 N GLN A 34 -5.362 -6.761 -1.321 1.00 0.00 N ATOM 551 CA GLN A 34 -5.825 -6.203 -2.576 1.00 0.00 C ATOM 552 C GLN A 34 -6.995 -5.245 -2.352 1.00 0.00 C ATOM 553 O GLN A 34 -7.096 -4.218 -3.022 1.00 0.00 O ATOM 554 CB GLN A 34 -6.199 -7.314 -3.558 1.00 0.00 C ATOM 555 CG GLN A 34 -5.012 -8.145 -4.019 1.00 0.00 C ATOM 556 CD GLN A 34 -5.399 -9.245 -4.981 1.00 0.00 C ATOM 557 OE1 GLN A 34 -5.703 -10.366 -4.575 1.00 0.00 O ATOM 558 NE2 GLN A 34 -5.378 -8.947 -6.252 1.00 0.00 N ATOM 0 H GLN A 34 -5.511 -7.766 -1.233 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.008 -5.629 -3.014 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.931 -7.971 -3.088 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.681 -6.870 -4.429 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.282 -7.492 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.524 -8.585 -3.149 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.121 -8.006 -6.551 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.619 -9.655 -6.946 1.00 0.00 H new ATOM 567 N GLN A 35 -7.857 -5.567 -1.400 1.00 0.00 N ATOM 568 CA GLN A 35 -8.984 -4.693 -1.069 1.00 0.00 C ATOM 569 C GLN A 35 -8.460 -3.441 -0.368 1.00 0.00 C ATOM 570 O GLN A 35 -8.921 -2.328 -0.618 1.00 0.00 O ATOM 571 CB GLN A 35 -10.027 -5.389 -0.171 1.00 0.00 C ATOM 572 CG GLN A 35 -10.570 -6.726 -0.685 1.00 0.00 C ATOM 573 CD GLN A 35 -10.981 -6.700 -2.147 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.111 -6.356 -2.489 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.097 -7.138 -2.999 1.00 0.00 N ATOM 0 H GLN A 35 -7.803 -6.420 -0.843 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.484 -4.431 -2.002 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.581 -5.554 0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.867 -4.709 -0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.810 -7.494 -0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.430 -7.015 -0.081 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.170 -7.414 -2.675 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.332 -7.205 -3.989 1.00 0.00 H new ATOM 584 N GLU A 36 -7.479 -3.643 0.511 1.00 0.00 N ATOM 585 CA GLU A 36 -6.812 -2.556 1.208 1.00 0.00 C ATOM 586 C GLU A 36 -6.158 -1.613 0.235 1.00 0.00 C ATOM 587 O GLU A 36 -6.227 -0.410 0.396 1.00 0.00 O ATOM 588 CB GLU A 36 -5.773 -3.071 2.169 1.00 0.00 C ATOM 589 CG GLU A 36 -6.324 -3.747 3.399 1.00 0.00 C ATOM 590 CD GLU A 36 -5.240 -4.043 4.389 1.00 0.00 C ATOM 591 OE1 GLU A 36 -4.880 -5.214 4.582 1.00 0.00 O ATOM 592 OE2 GLU A 36 -4.710 -3.081 4.992 1.00 0.00 O ATOM 0 H GLU A 36 -7.127 -4.568 0.757 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.579 -2.023 1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.130 -3.776 1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.144 -2.238 2.482 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.077 -3.108 3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.823 -4.674 3.115 1.00 0.00 H new ATOM 599 N TYR A 37 -5.526 -2.180 -0.769 1.00 0.00 N ATOM 600 CA TYR A 37 -4.914 -1.429 -1.867 1.00 0.00 C ATOM 601 C TYR A 37 -5.904 -0.439 -2.486 1.00 0.00 C ATOM 602 O TYR A 37 -5.564 0.706 -2.742 1.00 0.00 O ATOM 603 CB TYR A 37 -4.389 -2.404 -2.938 1.00 0.00 C ATOM 604 CG TYR A 37 -4.003 -1.741 -4.242 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.828 -1.021 -4.362 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.838 -1.827 -5.349 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.496 -0.402 -5.548 1.00 0.00 C ATOM 608 CE2 TYR A 37 -4.511 -1.218 -6.533 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.342 -0.505 -6.631 1.00 0.00 C ATOM 610 OH TYR A 37 -3.023 0.119 -7.821 1.00 0.00 O ATOM 0 H TYR A 37 -5.416 -3.190 -0.856 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.080 -0.854 -1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.522 -2.931 -2.540 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.154 -3.154 -3.137 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.162 -0.943 -3.515 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.761 -2.383 -5.276 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.578 0.161 -5.628 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.170 -1.299 -7.385 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.726 -0.056 -8.481 1.00 0.00 H new