USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 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 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 :FLIP amide:sc= 0 F(o=-0.64,f=0) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.515 F(o=-1.7,f=-0.51) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 19 SER OG : rot 78:sc= 0.0396 USER MOD Single : A 21 GLN : amide:sc= -0.809! C(o=-0.81!,f=-3.1!) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 24 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.15) USER MOD Single : A 27 GLN : amide:sc= -0.0888 X(o=-0.089,f=-0.094) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0127 F(o=-1.2,f=-0.013) USER MOD Single : A 34 GLN : amide:sc= -0.944 K(o=-0.94,f=-4.8!) USER MOD Single : A 35 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.891 0.385 -3.951 1.00 0.00 N ATOM 94 CA TYR A 7 1.390 -0.879 -4.426 1.00 0.00 C ATOM 95 C TYR A 7 2.502 -1.352 -3.517 1.00 0.00 C ATOM 96 O TYR A 7 2.705 -2.544 -3.359 1.00 0.00 O ATOM 97 CB TYR A 7 1.864 -0.780 -5.867 1.00 0.00 C ATOM 98 CG TYR A 7 2.002 -2.115 -6.551 1.00 0.00 C ATOM 99 CD1 TYR A 7 0.919 -2.686 -7.191 1.00 0.00 C ATOM 100 CD2 TYR A 7 3.196 -2.799 -6.561 1.00 0.00 C ATOM 101 CE1 TYR A 7 1.014 -3.898 -7.821 1.00 0.00 C ATOM 102 CE2 TYR A 7 3.303 -4.022 -7.195 1.00 0.00 C ATOM 103 CZ TYR A 7 2.207 -4.562 -7.824 1.00 0.00 C ATOM 104 OH TYR A 7 2.305 -5.781 -8.454 1.00 0.00 O ATOM 0 HA TYR A 7 0.580 -1.608 -4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.163 -0.164 -6.430 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.826 -0.269 -5.890 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.026 -2.163 -7.195 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.059 -2.375 -6.068 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.152 -4.325 -8.312 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.244 -4.551 -7.196 1.00 0.00 H new ATOM 0 HH TYR A 7 3.220 -6.122 -8.367 1.00 0.00 H new ATOM 114 N LYS A 8 3.215 -0.409 -2.913 1.00 0.00 N ATOM 115 CA LYS A 8 4.222 -0.735 -1.915 1.00 0.00 C ATOM 116 C LYS A 8 3.564 -1.490 -0.777 1.00 0.00 C ATOM 117 O LYS A 8 4.085 -2.503 -0.309 1.00 0.00 O ATOM 118 CB LYS A 8 4.910 0.524 -1.371 1.00 0.00 C ATOM 119 CG LYS A 8 5.859 1.221 -2.340 1.00 0.00 C ATOM 120 CD LYS A 8 7.065 0.351 -2.691 1.00 0.00 C ATOM 121 CE LYS A 8 7.860 -0.034 -1.446 1.00 0.00 C ATOM 122 NZ LYS A 8 9.078 -0.788 -1.776 1.00 0.00 N ATOM 0 H LYS A 8 3.113 0.589 -3.098 1.00 0.00 H new ATOM 0 HA LYS A 8 4.987 -1.351 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.142 1.235 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.467 0.254 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.320 1.478 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.204 2.156 -1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.728 -0.551 -3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.712 0.887 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.131 0.868 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.232 -0.633 -0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.586 -1.028 -0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.820 -1.662 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.691 -0.208 -2.384 1.00 0.00 H new ATOM 136 N ARG A 9 2.389 -0.991 -0.364 1.00 0.00 N ATOM 137 CA ARG A 9 1.584 -1.652 0.654 1.00 0.00 C ATOM 138 C ARG A 9 1.240 -3.056 0.195 1.00 0.00 C ATOM 139 O ARG A 9 1.437 -4.023 0.918 1.00 0.00 O ATOM 140 CB ARG A 9 0.262 -0.915 0.911 1.00 0.00 C ATOM 141 CG ARG A 9 0.360 0.505 1.441 1.00 0.00 C ATOM 142 CD ARG A 9 -1.028 1.001 1.840 1.00 0.00 C ATOM 143 NE ARG A 9 -1.621 0.103 2.848 1.00 0.00 N ATOM 144 CZ ARG A 9 -2.911 0.022 3.192 1.00 0.00 C ATOM 145 NH1 ARG A 9 -3.820 0.836 2.671 1.00 0.00 N ATOM 146 NH2 ARG A 9 -3.287 -0.890 4.081 1.00 0.00 N ATOM 0 H ARG A 9 1.981 -0.129 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 9 2.173 -1.661 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.300 -0.891 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.322 -1.502 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.030 0.537 2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.786 1.159 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.959 2.013 2.240 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.671 1.048 0.961 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.979 -0.523 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.541 1.544 1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.798 0.754 2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.595 -1.517 4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.267 -0.963 4.353 1.00 0.00 H new ATOM 160 N LEU A 10 0.742 -3.149 -1.032 1.00 0.00 N ATOM 161 CA LEU A 10 0.309 -4.405 -1.611 1.00 0.00 C ATOM 162 C LEU A 10 1.433 -5.443 -1.671 1.00 0.00 C ATOM 163 O LEU A 10 1.233 -6.586 -1.258 1.00 0.00 O ATOM 164 CB LEU A 10 -0.287 -4.183 -2.999 1.00 0.00 C ATOM 165 CG LEU A 10 -0.822 -5.433 -3.682 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.920 -6.064 -2.848 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.307 -5.121 -5.080 1.00 0.00 C ATOM 0 H LEU A 10 0.628 -2.348 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.462 -4.806 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.097 -3.458 -2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.476 -3.738 -3.638 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.007 -6.152 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.291 -6.957 -3.351 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.523 -6.337 -1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.736 -5.352 -2.722 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.684 -6.031 -5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.105 -4.381 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.481 -4.726 -5.672 1.00 0.00 H new ATOM 179 N GLN A 11 2.591 -5.041 -2.189 1.00 0.00 N ATOM 180 CA GLN A 11 3.772 -5.919 -2.297 1.00 0.00 C ATOM 181 C GLN A 11 4.107 -6.545 -0.966 1.00 0.00 C ATOM 182 O GLN A 11 4.163 -7.776 -0.840 1.00 0.00 O ATOM 183 CB GLN A 11 4.994 -5.154 -2.813 1.00 0.00 C ATOM 184 CG GLN A 11 4.873 -4.693 -4.242 1.00 0.00 C ATOM 185 CD GLN A 11 6.070 -3.897 -4.712 1.00 0.00 C ATOM 186 OE1 GLN A 11 5.993 -2.599 -4.581 1.00 0.00 O flip ATOM 187 NE2 GLN A 11 7.045 -4.453 -5.230 1.00 0.00 N flip ATOM 0 H GLN A 11 2.746 -4.099 -2.548 1.00 0.00 H new ATOM 0 HA GLN A 11 3.519 -6.703 -3.011 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.162 -4.286 -2.175 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.874 -5.791 -2.721 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.745 -5.562 -4.888 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.975 -4.084 -4.346 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.067 -5.469 -5.314 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.827 -3.895 -5.573 1.00 0.00 H new ATOM 196 N GLU A 12 4.290 -5.704 0.034 1.00 0.00 N ATOM 197 CA GLU A 12 4.615 -6.163 1.356 1.00 0.00 C ATOM 198 C GLU A 12 3.500 -7.008 1.927 1.00 0.00 C ATOM 199 O GLU A 12 3.747 -8.103 2.399 1.00 0.00 O ATOM 200 CB GLU A 12 4.926 -4.988 2.269 1.00 0.00 C ATOM 201 CG GLU A 12 6.146 -4.207 1.832 1.00 0.00 C ATOM 202 CD GLU A 12 7.379 -5.069 1.793 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.993 -5.302 2.851 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.756 -5.539 0.708 1.00 0.00 O ATOM 0 H GLU A 12 4.216 -4.690 -0.054 1.00 0.00 H new ATOM 0 HA GLU A 12 5.505 -6.788 1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.065 -4.320 2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.080 -5.354 3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.970 -3.781 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.307 -3.373 2.515 1.00 0.00 H new ATOM 211 N CYS A 13 2.275 -6.523 1.807 1.00 0.00 N ATOM 212 CA CYS A 13 1.112 -7.196 2.366 1.00 0.00 C ATOM 213 C CYS A 13 0.973 -8.622 1.821 1.00 0.00 C ATOM 214 O CYS A 13 0.875 -9.577 2.597 1.00 0.00 O ATOM 215 CB CYS A 13 -0.168 -6.380 2.125 1.00 0.00 C ATOM 216 SG CYS A 13 -1.625 -6.944 3.076 1.00 0.00 S ATOM 0 H CYS A 13 2.058 -5.653 1.320 1.00 0.00 H new ATOM 0 HA CYS A 13 1.261 -7.272 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.030 -5.337 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.409 -6.414 1.063 1.00 0.00 H new ATOM 221 N GLN A 14 1.042 -8.778 0.493 1.00 0.00 N ATOM 222 CA GLN A 14 0.905 -10.098 -0.126 1.00 0.00 C ATOM 223 C GLN A 14 2.029 -11.010 0.297 1.00 0.00 C ATOM 224 O GLN A 14 1.797 -12.164 0.628 1.00 0.00 O ATOM 225 CB GLN A 14 0.894 -10.024 -1.643 1.00 0.00 C ATOM 226 CG GLN A 14 -0.241 -9.232 -2.234 1.00 0.00 C ATOM 227 CD GLN A 14 -0.184 -9.249 -3.735 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.568 -8.352 -4.297 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -0.786 -10.103 -4.384 1.00 0.00 N flip ATOM 0 H GLN A 14 1.190 -8.014 -0.166 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.051 -10.495 0.214 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.835 -9.586 -1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.855 -11.038 -2.041 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.192 -9.646 -1.898 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.197 -8.203 -1.876 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.367 -10.791 -3.906 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.704 -10.123 -5.400 1.00 0.00 H new ATOM 238 N ARG A 15 3.244 -10.487 0.301 1.00 0.00 N ATOM 239 CA ARG A 15 4.400 -11.275 0.667 1.00 0.00 C ATOM 240 C ARG A 15 4.381 -11.675 2.121 1.00 0.00 C ATOM 241 O ARG A 15 4.781 -12.788 2.462 1.00 0.00 O ATOM 242 CB ARG A 15 5.684 -10.601 0.255 1.00 0.00 C ATOM 243 CG ARG A 15 5.801 -10.552 -1.247 1.00 0.00 C ATOM 244 CD ARG A 15 7.134 -10.058 -1.695 1.00 0.00 C ATOM 245 NE ARG A 15 7.377 -8.668 -1.325 1.00 0.00 N ATOM 246 CZ ARG A 15 7.957 -7.762 -2.118 1.00 0.00 C ATOM 247 NH1 ARG A 15 8.292 -8.069 -3.364 1.00 0.00 N ATOM 248 NH2 ARG A 15 8.183 -6.542 -1.674 1.00 0.00 N ATOM 0 H ARG A 15 3.451 -9.519 0.054 1.00 0.00 H new ATOM 0 HA ARG A 15 4.349 -12.208 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.716 -9.590 0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.534 -11.140 0.674 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.629 -11.548 -1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.022 -9.904 -1.649 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.913 -10.686 -1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.208 -10.159 -2.778 1.00 0.00 H new ATOM 0 HE ARG A 15 7.084 -8.366 -0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.107 -9.005 -3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.734 -7.370 -3.960 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.915 -6.288 -0.723 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.626 -5.852 -2.281 1.00 0.00 H new ATOM 262 N ARG A 16 3.867 -10.793 2.971 1.00 0.00 N ATOM 263 CA ARG A 16 3.681 -11.111 4.381 1.00 0.00 C ATOM 264 C ARG A 16 2.725 -12.260 4.500 1.00 0.00 C ATOM 265 O ARG A 16 3.002 -13.236 5.184 1.00 0.00 O ATOM 266 CB ARG A 16 3.157 -9.915 5.190 1.00 0.00 C ATOM 267 CG ARG A 16 4.123 -8.753 5.343 1.00 0.00 C ATOM 268 CD ARG A 16 5.368 -9.147 6.115 1.00 0.00 C ATOM 269 NE ARG A 16 5.059 -9.609 7.477 1.00 0.00 N ATOM 270 CZ ARG A 16 5.793 -9.338 8.560 1.00 0.00 C ATOM 271 NH1 ARG A 16 6.853 -8.532 8.469 1.00 0.00 N ATOM 272 NH2 ARG A 16 5.457 -9.865 9.736 1.00 0.00 N ATOM 0 H ARG A 16 3.572 -9.853 2.708 1.00 0.00 H new ATOM 0 HA ARG A 16 4.654 -11.375 4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.248 -9.548 4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.878 -10.266 6.184 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.409 -8.387 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.623 -7.931 5.856 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.892 -9.937 5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.045 -8.294 6.168 1.00 0.00 H new ATOM 0 HE ARG A 16 4.222 -10.178 7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.105 -8.121 7.570 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.411 -8.328 9.298 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.642 -10.473 9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.015 -9.660 10.565 1.00 0.00 H new ATOM 286 N CYS A 17 1.623 -12.163 3.782 1.00 0.00 N ATOM 287 CA CYS A 17 0.627 -13.218 3.749 1.00 0.00 C ATOM 288 C CYS A 17 1.240 -14.537 3.298 1.00 0.00 C ATOM 289 O CYS A 17 0.925 -15.571 3.829 1.00 0.00 O ATOM 290 CB CYS A 17 -0.523 -12.851 2.820 1.00 0.00 C ATOM 291 SG CYS A 17 -1.501 -11.411 3.334 1.00 0.00 S ATOM 0 H CYS A 17 1.393 -11.353 3.206 1.00 0.00 H new ATOM 0 HA CYS A 17 0.244 -13.335 4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.119 -12.660 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.188 -13.710 2.734 1.00 0.00 H new ATOM 296 N GLN A 18 2.146 -14.472 2.342 1.00 0.00 N ATOM 297 CA GLN A 18 2.799 -15.658 1.797 1.00 0.00 C ATOM 298 C GLN A 18 3.742 -16.329 2.797 1.00 0.00 C ATOM 299 O GLN A 18 4.093 -17.505 2.640 1.00 0.00 O ATOM 300 CB GLN A 18 3.546 -15.318 0.515 1.00 0.00 C ATOM 301 CG GLN A 18 2.642 -14.819 -0.587 1.00 0.00 C ATOM 302 CD GLN A 18 3.374 -14.609 -1.891 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.835 -13.405 -2.127 1.00 0.00 O flip ATOM 304 NE2 GLN A 18 3.495 -15.523 -2.696 1.00 0.00 N flip ATOM 0 H GLN A 18 2.454 -13.597 1.917 1.00 0.00 H new ATOM 0 HA GLN A 18 2.008 -16.374 1.575 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.298 -14.559 0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.078 -16.203 0.167 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.834 -15.534 -0.740 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.183 -13.880 -0.278 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.123 -16.447 -2.478 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.968 -15.360 -3.585 1.00 0.00 H new ATOM 313 N SER A 19 4.156 -15.608 3.798 1.00 0.00 N ATOM 314 CA SER A 19 5.041 -16.153 4.792 1.00 0.00 C ATOM 315 C SER A 19 4.295 -16.463 6.105 1.00 0.00 C ATOM 316 O SER A 19 4.564 -17.471 6.766 1.00 0.00 O ATOM 317 CB SER A 19 6.194 -15.183 5.028 1.00 0.00 C ATOM 318 OG SER A 19 6.862 -14.905 3.801 1.00 0.00 O ATOM 0 H SER A 19 3.894 -14.634 3.950 1.00 0.00 H new ATOM 0 HA SER A 19 5.440 -17.099 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.817 -14.257 5.463 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.896 -15.609 5.744 1.00 0.00 H new ATOM 0 HG SER A 19 6.334 -14.265 3.279 1.00 0.00 H new ATOM 324 N GLU A 20 3.367 -15.610 6.474 1.00 0.00 N ATOM 325 CA GLU A 20 2.642 -15.754 7.718 1.00 0.00 C ATOM 326 C GLU A 20 1.386 -16.623 7.568 1.00 0.00 C ATOM 327 O GLU A 20 0.917 -17.198 8.544 1.00 0.00 O ATOM 328 CB GLU A 20 2.272 -14.374 8.263 1.00 0.00 C ATOM 329 CG GLU A 20 3.471 -13.447 8.409 1.00 0.00 C ATOM 330 CD GLU A 20 3.123 -12.100 9.003 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.048 -11.986 10.236 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.952 -11.114 8.246 1.00 0.00 O ATOM 0 H GLU A 20 3.093 -14.797 5.922 1.00 0.00 H new ATOM 0 HA GLU A 20 3.298 -16.265 8.423 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.542 -13.912 7.599 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.791 -14.491 9.234 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.219 -13.930 9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.926 -13.297 7.430 1.00 0.00 H new ATOM 339 N GLN A 21 0.838 -16.706 6.370 1.00 0.00 N ATOM 340 CA GLN A 21 -0.385 -17.470 6.120 1.00 0.00 C ATOM 341 C GLN A 21 -0.156 -18.474 4.990 1.00 0.00 C ATOM 342 O GLN A 21 0.852 -18.395 4.282 1.00 0.00 O ATOM 343 CB GLN A 21 -1.520 -16.508 5.738 1.00 0.00 C ATOM 344 CG GLN A 21 -1.856 -15.480 6.809 1.00 0.00 C ATOM 345 CD GLN A 21 -2.553 -16.075 8.008 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.779 -16.122 8.058 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.812 -16.529 8.967 1.00 0.00 N ATOM 0 H GLN A 21 1.221 -16.250 5.542 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.658 -18.014 7.024 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.244 -15.985 4.822 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.415 -17.090 5.516 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.938 -14.992 7.136 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.490 -14.707 6.375 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.796 -16.475 8.895 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.244 -16.940 9.794 1.00 0.00 H new ATOM 356 N GLN A 22 -1.057 -19.419 4.840 1.00 0.00 N ATOM 357 CA GLN A 22 -1.023 -20.361 3.740 1.00 0.00 C ATOM 358 C GLN A 22 -2.417 -20.882 3.470 1.00 0.00 C ATOM 359 O GLN A 22 -3.334 -20.652 4.275 1.00 0.00 O ATOM 360 CB GLN A 22 -0.044 -21.520 3.983 1.00 0.00 C ATOM 361 CG GLN A 22 -0.336 -22.381 5.203 1.00 0.00 C ATOM 362 CD GLN A 22 0.691 -23.481 5.384 1.00 0.00 C ATOM 363 OE1 GLN A 22 1.868 -23.328 5.020 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.279 -24.588 5.931 1.00 0.00 N ATOM 0 H GLN A 22 -1.839 -19.558 5.480 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.657 -19.828 2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.041 -22.160 3.101 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.961 -21.109 4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.354 -21.753 6.094 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.327 -22.824 5.105 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.695 -24.683 6.219 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.930 -25.361 6.071 1.00 0.00 H new ATOM 373 N GLY A 23 -2.578 -21.527 2.333 1.00 0.00 N ATOM 374 CA GLY A 23 -3.849 -22.117 1.935 1.00 0.00 C ATOM 375 C GLY A 23 -4.995 -21.122 1.913 1.00 0.00 C ATOM 376 O GLY A 23 -4.890 -20.047 1.318 1.00 0.00 O ATOM 0 H GLY A 23 -1.830 -21.660 1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.742 -22.558 0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.095 -22.928 2.620 1.00 0.00 H new ATOM 380 N GLN A 24 -6.059 -21.453 2.624 1.00 0.00 N ATOM 381 CA GLN A 24 -7.259 -20.623 2.690 1.00 0.00 C ATOM 382 C GLN A 24 -7.003 -19.340 3.429 1.00 0.00 C ATOM 383 O GLN A 24 -7.667 -18.324 3.194 1.00 0.00 O ATOM 384 CB GLN A 24 -8.399 -21.363 3.367 1.00 0.00 C ATOM 385 CG GLN A 24 -8.964 -22.515 2.568 1.00 0.00 C ATOM 386 CD GLN A 24 -9.516 -22.061 1.236 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.682 -21.675 1.134 1.00 0.00 O ATOM 388 NE2 GLN A 24 -8.710 -22.117 0.216 1.00 0.00 N ATOM 0 H GLN A 24 -6.119 -22.309 3.176 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.537 -20.391 1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.049 -21.741 4.328 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.201 -20.655 3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.185 -23.259 2.403 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.753 -23.002 3.141 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.751 -22.442 0.341 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.037 -21.836 -0.708 1.00 0.00 H new ATOM 397 N ARG A 25 -6.056 -19.374 4.327 1.00 0.00 N ATOM 398 CA ARG A 25 -5.719 -18.198 5.071 1.00 0.00 C ATOM 399 C ARG A 25 -4.956 -17.236 4.205 1.00 0.00 C ATOM 400 O ARG A 25 -5.098 -16.028 4.337 1.00 0.00 O ATOM 401 CB ARG A 25 -4.975 -18.540 6.334 1.00 0.00 C ATOM 402 CG ARG A 25 -5.824 -19.336 7.291 1.00 0.00 C ATOM 403 CD ARG A 25 -5.196 -19.416 8.644 1.00 0.00 C ATOM 404 NE ARG A 25 -6.058 -20.117 9.587 1.00 0.00 N ATOM 405 CZ ARG A 25 -6.221 -19.786 10.869 1.00 0.00 C ATOM 406 NH1 ARG A 25 -5.591 -18.727 11.387 1.00 0.00 N ATOM 407 NH2 ARG A 25 -7.035 -20.493 11.623 1.00 0.00 N ATOM 0 H ARG A 25 -5.507 -20.202 4.558 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.642 -17.707 5.380 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.079 -19.109 6.084 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.644 -17.622 6.820 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.809 -18.877 7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.972 -20.342 6.898 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.238 -19.930 8.573 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.992 -18.411 9.013 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.577 -20.923 9.240 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.977 -18.162 10.801 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.724 -18.484 12.369 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.536 -21.288 11.226 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.165 -20.246 12.604 1.00 0.00 H new ATOM 421 N LEU A 26 -4.191 -17.779 3.276 1.00 0.00 N ATOM 422 CA LEU A 26 -3.463 -16.969 2.327 1.00 0.00 C ATOM 423 C LEU A 26 -4.420 -16.304 1.363 1.00 0.00 C ATOM 424 O LEU A 26 -4.280 -15.113 1.087 1.00 0.00 O ATOM 425 CB LEU A 26 -2.428 -17.803 1.570 1.00 0.00 C ATOM 426 CG LEU A 26 -1.688 -17.109 0.419 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.950 -15.883 0.912 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.729 -18.072 -0.255 1.00 0.00 C ATOM 0 H LEU A 26 -4.060 -18.784 3.161 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.929 -16.196 2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.686 -18.156 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.929 -18.684 1.169 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.428 -16.787 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.434 -15.409 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.661 -15.180 1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.223 -16.176 1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.213 -17.562 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.002 -18.426 0.472 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.285 -18.920 -0.653 1.00 0.00 H new ATOM 440 N GLN A 27 -5.406 -17.075 0.886 1.00 0.00 N ATOM 441 CA GLN A 27 -6.411 -16.581 -0.065 1.00 0.00 C ATOM 442 C GLN A 27 -7.091 -15.333 0.475 1.00 0.00 C ATOM 443 O GLN A 27 -7.103 -14.293 -0.184 1.00 0.00 O ATOM 444 CB GLN A 27 -7.471 -17.656 -0.370 1.00 0.00 C ATOM 445 CG GLN A 27 -6.910 -18.968 -0.901 1.00 0.00 C ATOM 446 CD GLN A 27 -6.038 -18.787 -2.122 1.00 0.00 C ATOM 447 OE1 GLN A 27 -4.828 -18.594 -2.007 1.00 0.00 O ATOM 448 NE2 GLN A 27 -6.613 -18.875 -3.286 1.00 0.00 N ATOM 0 H GLN A 27 -5.530 -18.053 1.147 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.891 -16.335 -0.991 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.035 -17.859 0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.176 -17.256 -1.099 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.330 -19.453 -0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.735 -19.637 -1.147 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.618 -19.036 -3.347 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.058 -18.784 -4.137 1.00 0.00 H new ATOM 457 N GLU A 28 -7.620 -15.441 1.686 1.00 0.00 N ATOM 458 CA GLU A 28 -8.266 -14.323 2.347 1.00 0.00 C ATOM 459 C GLU A 28 -7.276 -13.183 2.586 1.00 0.00 C ATOM 460 O GLU A 28 -7.554 -12.041 2.238 1.00 0.00 O ATOM 461 CB GLU A 28 -8.877 -14.773 3.678 1.00 0.00 C ATOM 462 CG GLU A 28 -10.014 -15.778 3.545 1.00 0.00 C ATOM 463 CD GLU A 28 -11.269 -15.183 2.942 1.00 0.00 C ATOM 464 OE1 GLU A 28 -12.195 -14.820 3.698 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.365 -15.071 1.706 1.00 0.00 O ATOM 0 H GLU A 28 -7.612 -16.302 2.233 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.060 -13.958 1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.092 -15.212 4.294 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.245 -13.895 4.209 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.682 -16.612 2.927 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.249 -16.184 4.529 1.00 0.00 H new ATOM 472 N CYS A 29 -6.103 -13.521 3.120 1.00 0.00 N ATOM 473 CA CYS A 29 -5.092 -12.531 3.497 1.00 0.00 C ATOM 474 C CYS A 29 -4.679 -11.654 2.314 1.00 0.00 C ATOM 475 O CYS A 29 -4.844 -10.427 2.360 1.00 0.00 O ATOM 476 CB CYS A 29 -3.860 -13.221 4.105 1.00 0.00 C ATOM 477 SG CYS A 29 -2.634 -12.099 4.871 1.00 0.00 S ATOM 0 H CYS A 29 -5.826 -14.485 3.303 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.542 -11.880 4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.197 -13.933 4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.363 -13.796 3.323 1.00 0.00 H new ATOM 482 N GLN A 30 -4.196 -12.276 1.233 1.00 0.00 N ATOM 483 CA GLN A 30 -3.711 -11.508 0.086 1.00 0.00 C ATOM 484 C GLN A 30 -4.832 -10.736 -0.586 1.00 0.00 C ATOM 485 O GLN A 30 -4.623 -9.625 -1.066 1.00 0.00 O ATOM 486 CB GLN A 30 -2.965 -12.378 -0.936 1.00 0.00 C ATOM 487 CG GLN A 30 -3.796 -13.494 -1.549 1.00 0.00 C ATOM 488 CD GLN A 30 -3.079 -14.235 -2.655 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.776 -14.305 -2.581 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.710 -14.748 -3.582 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.132 -13.289 1.130 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.993 -10.791 0.485 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.595 -11.737 -1.737 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.093 -12.817 -0.451 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.074 -14.202 -0.768 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.722 -13.074 -1.943 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.727 -14.674 -3.609 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.215 -15.246 -4.322 1.00 0.00 H new ATOM 499 N GLN A 31 -6.028 -11.302 -0.571 1.00 0.00 N ATOM 500 CA GLN A 31 -7.174 -10.673 -1.182 1.00 0.00 C ATOM 501 C GLN A 31 -7.540 -9.396 -0.430 1.00 0.00 C ATOM 502 O GLN A 31 -7.918 -8.390 -1.040 1.00 0.00 O ATOM 503 CB GLN A 31 -8.330 -11.641 -1.210 1.00 0.00 C ATOM 504 CG GLN A 31 -9.550 -11.152 -1.950 1.00 0.00 C ATOM 505 CD GLN A 31 -10.656 -12.175 -1.951 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.308 -13.438 -1.923 1.00 0.00 O flip ATOM 507 NE2 GLN A 31 -11.827 -11.827 -1.969 1.00 0.00 N flip ATOM 0 H GLN A 31 -6.225 -12.204 -0.137 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.931 -10.397 -2.208 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.994 -12.572 -1.667 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.615 -11.874 -0.184 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.908 -10.231 -1.490 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.278 -10.910 -2.978 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.064 -10.835 -1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.568 -12.528 -1.962 1.00 0.00 H new ATOM 516 N ARG A 32 -7.380 -9.426 0.893 1.00 0.00 N ATOM 517 CA ARG A 32 -7.616 -8.253 1.738 1.00 0.00 C ATOM 518 C ARG A 32 -6.620 -7.154 1.388 1.00 0.00 C ATOM 519 O ARG A 32 -6.954 -5.959 1.394 1.00 0.00 O ATOM 520 CB ARG A 32 -7.504 -8.604 3.225 1.00 0.00 C ATOM 521 CG ARG A 32 -8.561 -9.575 3.718 1.00 0.00 C ATOM 522 CD ARG A 32 -8.343 -9.927 5.173 1.00 0.00 C ATOM 523 NE ARG A 32 -9.348 -10.877 5.670 1.00 0.00 N ATOM 524 CZ ARG A 32 -9.276 -11.533 6.842 1.00 0.00 C ATOM 525 NH1 ARG A 32 -8.211 -11.392 7.623 1.00 0.00 N ATOM 526 NH2 ARG A 32 -10.262 -12.346 7.214 1.00 0.00 N ATOM 0 H ARG A 32 -7.086 -10.256 1.407 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.630 -7.900 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.519 -9.031 3.412 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.570 -7.686 3.809 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.550 -9.135 3.592 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.536 -10.482 3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.348 -10.355 5.297 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.376 -9.018 5.774 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.162 -11.052 5.081 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.444 -10.785 7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.160 -11.891 8.511 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.074 -12.472 6.610 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.206 -12.843 8.103 1.00 0.00 H new ATOM 540 N CYS A 33 -5.407 -7.562 1.061 1.00 0.00 N ATOM 541 CA CYS A 33 -4.367 -6.635 0.639 1.00 0.00 C ATOM 542 C CYS A 33 -4.779 -5.983 -0.679 1.00 0.00 C ATOM 543 O CYS A 33 -4.637 -4.766 -0.869 1.00 0.00 O ATOM 544 CB CYS A 33 -3.046 -7.377 0.448 1.00 0.00 C ATOM 545 SG CYS A 33 -2.504 -8.327 1.895 1.00 0.00 S ATOM 0 H CYS A 33 -5.114 -8.539 1.079 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.236 -5.871 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.143 -8.054 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.271 -6.654 0.192 1.00 0.00 H new ATOM 550 N GLN A 34 -5.327 -6.804 -1.576 1.00 0.00 N ATOM 551 CA GLN A 34 -5.795 -6.346 -2.872 1.00 0.00 C ATOM 552 C GLN A 34 -6.953 -5.375 -2.701 1.00 0.00 C ATOM 553 O GLN A 34 -7.083 -4.418 -3.453 1.00 0.00 O ATOM 554 CB GLN A 34 -6.223 -7.528 -3.736 1.00 0.00 C ATOM 555 CG GLN A 34 -5.109 -8.529 -4.000 1.00 0.00 C ATOM 556 CD GLN A 34 -5.573 -9.726 -4.796 1.00 0.00 C ATOM 557 OE1 GLN A 34 -6.036 -10.713 -4.235 1.00 0.00 O ATOM 558 NE2 GLN A 34 -5.426 -9.669 -6.087 1.00 0.00 N ATOM 0 H GLN A 34 -5.456 -7.803 -1.419 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.975 -5.831 -3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.052 -8.041 -3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.596 -7.153 -4.689 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.301 -8.033 -4.537 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.699 -8.868 -3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.037 -8.831 -6.520 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.700 -10.462 -6.667 1.00 0.00 H new ATOM 567 N GLN A 35 -7.798 -5.633 -1.706 1.00 0.00 N ATOM 568 CA GLN A 35 -8.911 -4.737 -1.378 1.00 0.00 C ATOM 569 C GLN A 35 -8.391 -3.334 -1.050 1.00 0.00 C ATOM 570 O GLN A 35 -8.842 -2.354 -1.637 1.00 0.00 O ATOM 571 CB GLN A 35 -9.748 -5.255 -0.201 1.00 0.00 C ATOM 572 CG GLN A 35 -10.438 -6.603 -0.408 1.00 0.00 C ATOM 573 CD GLN A 35 -11.320 -6.654 -1.641 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.491 -6.279 -1.603 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.803 -7.199 -2.713 1.00 0.00 N ATOM 0 H GLN A 35 -7.735 -6.458 -1.109 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.553 -4.699 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.101 -5.332 0.673 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.510 -4.511 0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.679 -7.382 -0.483 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.043 -6.830 0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.828 -7.500 -2.713 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.375 -7.323 -3.548 1.00 0.00 H new ATOM 584 N GLU A 36 -7.413 -3.256 -0.138 1.00 0.00 N ATOM 585 CA GLU A 36 -6.798 -1.973 0.246 1.00 0.00 C ATOM 586 C GLU A 36 -6.215 -1.248 -0.947 1.00 0.00 C ATOM 587 O GLU A 36 -6.413 -0.038 -1.108 1.00 0.00 O ATOM 588 CB GLU A 36 -5.725 -2.171 1.315 1.00 0.00 C ATOM 589 CG GLU A 36 -6.273 -2.273 2.722 1.00 0.00 C ATOM 590 CD GLU A 36 -6.910 -0.973 3.162 1.00 0.00 C ATOM 591 OE1 GLU A 36 -6.205 -0.117 3.744 1.00 0.00 O ATOM 592 OE2 GLU A 36 -8.116 -0.760 2.895 1.00 0.00 O ATOM 0 H GLU A 36 -7.029 -4.065 0.349 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.594 -1.354 0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.163 -3.077 1.088 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.022 -1.339 1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.009 -3.075 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.469 -2.537 3.409 1.00 0.00 H new ATOM 599 N TYR A 37 -5.530 -1.999 -1.786 1.00 0.00 N ATOM 600 CA TYR A 37 -4.920 -1.469 -2.988 1.00 0.00 C ATOM 601 C TYR A 37 -5.971 -0.876 -3.929 1.00 0.00 C ATOM 602 O TYR A 37 -5.799 0.229 -4.446 1.00 0.00 O ATOM 603 CB TYR A 37 -4.111 -2.563 -3.688 1.00 0.00 C ATOM 604 CG TYR A 37 -3.461 -2.126 -4.975 1.00 0.00 C ATOM 605 CD1 TYR A 37 -3.921 -2.586 -6.196 1.00 0.00 C ATOM 606 CD2 TYR A 37 -2.390 -1.250 -4.969 1.00 0.00 C ATOM 607 CE1 TYR A 37 -3.329 -2.191 -7.370 1.00 0.00 C ATOM 608 CE2 TYR A 37 -1.796 -0.847 -6.145 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.270 -1.322 -7.341 1.00 0.00 C ATOM 610 OH TYR A 37 -1.665 -0.943 -8.523 1.00 0.00 O ATOM 0 H TYR A 37 -5.380 -2.999 -1.652 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.245 -0.661 -2.705 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.338 -2.919 -3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.768 -3.408 -3.895 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.759 -3.267 -6.226 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.014 -0.876 -4.028 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.697 -2.564 -8.314 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.962 -0.161 -6.125 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.931 -0.323 -8.331 1.00 0.00 H new