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 14 GLN : amide:sc= 0.612 K(o=1.3,f=-3.2!) USER MOD Set 1.2: A 34 GLN : amide:sc= 0.714 K(o=1.3,f=-0.29) 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= -0.245 X(o=-0.24,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.394 K(o=-0.39,f=-8.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.845 K(o=-0.85,f=-3.1!) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 24 GLN : amide:sc= 1 K(o=1,f=-6.1!) USER MOD Single : A 27 GLN : amide:sc= -0.031 X(o=-0.031,f=-0.47) USER MOD Single : A 30 GLN : amide:sc= -2.62 K(o=-2.6,f=-5.7!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 35 GLN : amide:sc= -0.0197 X(o=-0.02,f=-0.02) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.553 0.136 -4.427 1.00 0.00 N ATOM 94 CA TYR A 7 0.946 -1.095 -5.084 1.00 0.00 C ATOM 95 C TYR A 7 2.143 -1.678 -4.358 1.00 0.00 C ATOM 96 O TYR A 7 2.318 -2.892 -4.283 1.00 0.00 O ATOM 97 CB TYR A 7 1.291 -0.842 -6.554 1.00 0.00 C ATOM 98 CG TYR A 7 1.439 -2.109 -7.371 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.684 -2.627 -7.662 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.320 -2.785 -7.846 1.00 0.00 C ATOM 101 CE1 TYR A 7 2.823 -3.783 -8.403 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.446 -3.943 -8.588 1.00 0.00 C ATOM 103 CZ TYR A 7 1.703 -4.438 -8.864 1.00 0.00 C ATOM 104 OH TYR A 7 1.841 -5.600 -9.602 1.00 0.00 O ATOM 0 HA TYR A 7 0.115 -1.799 -5.052 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.513 -0.222 -6.999 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.220 -0.275 -6.608 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.567 -2.118 -7.303 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.665 -2.397 -7.631 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.807 -4.172 -8.620 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.433 -4.457 -8.949 1.00 0.00 H new ATOM 0 HH TYR A 7 0.955 -5.937 -9.850 1.00 0.00 H new ATOM 114 N LYS A 8 2.957 -0.791 -3.830 1.00 0.00 N ATOM 115 CA LYS A 8 4.119 -1.132 -3.046 1.00 0.00 C ATOM 116 C LYS A 8 3.661 -1.924 -1.824 1.00 0.00 C ATOM 117 O LYS A 8 4.140 -3.032 -1.575 1.00 0.00 O ATOM 118 CB LYS A 8 4.807 0.157 -2.610 1.00 0.00 C ATOM 119 CG LYS A 8 6.096 -0.022 -1.841 1.00 0.00 C ATOM 120 CD LYS A 8 6.620 1.316 -1.315 1.00 0.00 C ATOM 121 CE LYS A 8 6.864 2.347 -2.416 1.00 0.00 C ATOM 122 NZ LYS A 8 7.863 1.911 -3.420 1.00 0.00 N ATOM 0 H LYS A 8 2.824 0.214 -3.938 1.00 0.00 H new ATOM 0 HA LYS A 8 4.818 -1.734 -3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.013 0.756 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.113 0.728 -1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.933 -0.704 -1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.846 -0.481 -2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.905 1.722 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.551 1.146 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.921 2.559 -2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.199 3.280 -1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.981 2.655 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.774 1.735 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.536 1.037 -3.878 1.00 0.00 H new ATOM 136 N ARG A 9 2.689 -1.353 -1.106 1.00 0.00 N ATOM 137 CA ARG A 9 2.088 -1.989 0.059 1.00 0.00 C ATOM 138 C ARG A 9 1.502 -3.315 -0.316 1.00 0.00 C ATOM 139 O ARG A 9 1.685 -4.285 0.383 1.00 0.00 O ATOM 140 CB ARG A 9 0.963 -1.159 0.637 1.00 0.00 C ATOM 141 CG ARG A 9 1.346 0.173 1.219 1.00 0.00 C ATOM 142 CD ARG A 9 0.128 0.806 1.835 1.00 0.00 C ATOM 143 NE ARG A 9 -0.394 -0.048 2.902 1.00 0.00 N ATOM 144 CZ ARG A 9 -1.651 -0.476 3.020 1.00 0.00 C ATOM 145 NH1 ARG A 9 -2.587 -0.107 2.147 1.00 0.00 N ATOM 146 NH2 ARG A 9 -1.953 -1.303 3.995 1.00 0.00 N ATOM 0 H ARG A 9 2.300 -0.435 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 9 2.884 -2.099 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.225 -0.990 -0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.472 -1.743 1.415 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.125 0.046 1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.755 0.820 0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.381 1.788 2.235 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.637 0.959 1.074 1.00 0.00 H new ATOM 0 HE ARG A 9 0.265 -0.343 3.622 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.347 0.513 1.373 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.544 -0.444 2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.231 -1.608 4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.910 -1.640 4.100 1.00 0.00 H new ATOM 160 N LEU A 10 0.791 -3.339 -1.439 1.00 0.00 N ATOM 161 CA LEU A 10 0.144 -4.541 -1.925 1.00 0.00 C ATOM 162 C LEU A 10 1.135 -5.692 -2.082 1.00 0.00 C ATOM 163 O LEU A 10 0.881 -6.811 -1.623 1.00 0.00 O ATOM 164 CB LEU A 10 -0.583 -4.269 -3.246 1.00 0.00 C ATOM 165 CG LEU A 10 -1.222 -5.483 -3.904 1.00 0.00 C ATOM 166 CD1 LEU A 10 -2.165 -6.168 -2.940 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.941 -5.089 -5.179 1.00 0.00 C ATOM 0 H LEU A 10 0.650 -2.523 -2.034 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.592 -4.841 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.358 -3.524 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.126 -3.829 -3.947 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.433 -6.187 -4.170 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.615 -7.035 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.612 -6.492 -2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.949 -5.472 -2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.390 -5.973 -5.632 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.721 -4.364 -4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.230 -4.646 -5.876 1.00 0.00 H new ATOM 179 N GLN A 11 2.252 -5.407 -2.708 1.00 0.00 N ATOM 180 CA GLN A 11 3.301 -6.388 -2.904 1.00 0.00 C ATOM 181 C GLN A 11 3.806 -6.907 -1.566 1.00 0.00 C ATOM 182 O GLN A 11 3.795 -8.115 -1.324 1.00 0.00 O ATOM 183 CB GLN A 11 4.444 -5.787 -3.707 1.00 0.00 C ATOM 184 CG GLN A 11 4.050 -5.388 -5.113 1.00 0.00 C ATOM 185 CD GLN A 11 5.172 -4.720 -5.861 1.00 0.00 C ATOM 186 OE1 GLN A 11 5.967 -5.375 -6.532 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.235 -3.421 -5.776 1.00 0.00 N ATOM 0 H GLN A 11 2.463 -4.488 -3.098 1.00 0.00 H new ATOM 0 HA GLN A 11 2.888 -7.228 -3.463 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.825 -4.911 -3.182 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.260 -6.508 -3.758 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.729 -6.274 -5.662 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.195 -4.713 -5.069 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.556 -2.914 -5.208 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.963 -2.912 -6.277 1.00 0.00 H new ATOM 196 N GLU A 12 4.181 -5.988 -0.683 1.00 0.00 N ATOM 197 CA GLU A 12 4.700 -6.348 0.634 1.00 0.00 C ATOM 198 C GLU A 12 3.661 -7.114 1.433 1.00 0.00 C ATOM 199 O GLU A 12 3.969 -8.110 2.072 1.00 0.00 O ATOM 200 CB GLU A 12 5.103 -5.110 1.415 1.00 0.00 C ATOM 201 CG GLU A 12 6.130 -4.246 0.732 1.00 0.00 C ATOM 202 CD GLU A 12 6.547 -3.099 1.595 1.00 0.00 C ATOM 203 OE1 GLU A 12 5.743 -2.174 1.814 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.706 -3.093 2.076 1.00 0.00 O ATOM 0 H GLU A 12 4.135 -4.984 -0.855 1.00 0.00 H new ATOM 0 HA GLU A 12 5.575 -6.978 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.213 -4.511 1.606 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.494 -5.419 2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.003 -4.848 0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.722 -3.867 -0.205 1.00 0.00 H new ATOM 211 N CYS A 13 2.429 -6.652 1.358 1.00 0.00 N ATOM 212 CA CYS A 13 1.326 -7.241 2.071 1.00 0.00 C ATOM 213 C CYS A 13 1.126 -8.692 1.682 1.00 0.00 C ATOM 214 O CYS A 13 1.072 -9.565 2.552 1.00 0.00 O ATOM 215 CB CYS A 13 0.036 -6.439 1.868 1.00 0.00 C ATOM 216 SG CYS A 13 -1.370 -7.032 2.872 1.00 0.00 S ATOM 0 H CYS A 13 2.168 -5.845 0.791 1.00 0.00 H new ATOM 0 HA CYS A 13 1.575 -7.211 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.228 -5.394 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.241 -6.476 0.815 1.00 0.00 H new ATOM 221 N GLN A 14 1.078 -8.966 0.378 1.00 0.00 N ATOM 222 CA GLN A 14 0.857 -10.324 -0.088 1.00 0.00 C ATOM 223 C GLN A 14 2.046 -11.206 0.253 1.00 0.00 C ATOM 224 O GLN A 14 1.870 -12.357 0.626 1.00 0.00 O ATOM 225 CB GLN A 14 0.534 -10.375 -1.580 1.00 0.00 C ATOM 226 CG GLN A 14 -0.674 -9.536 -1.965 1.00 0.00 C ATOM 227 CD GLN A 14 -1.043 -9.675 -3.420 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.860 -10.514 -3.791 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.441 -8.875 -4.258 1.00 0.00 N ATOM 0 H GLN A 14 1.188 -8.272 -0.361 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.018 -10.712 0.434 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.401 -10.031 -2.144 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.356 -11.410 -1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.525 -9.829 -1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.468 -8.488 -1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.232 -8.190 -3.915 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.644 -8.935 -5.256 1.00 0.00 H new ATOM 238 N ARG A 15 3.250 -10.640 0.170 1.00 0.00 N ATOM 239 CA ARG A 15 4.474 -11.348 0.554 1.00 0.00 C ATOM 240 C ARG A 15 4.437 -11.705 2.038 1.00 0.00 C ATOM 241 O ARG A 15 4.799 -12.816 2.431 1.00 0.00 O ATOM 242 CB ARG A 15 5.719 -10.510 0.236 1.00 0.00 C ATOM 243 CG ARG A 15 5.997 -10.331 -1.251 1.00 0.00 C ATOM 244 CD ARG A 15 6.368 -11.649 -1.905 1.00 0.00 C ATOM 245 NE ARG A 15 7.613 -12.202 -1.348 1.00 0.00 N ATOM 246 CZ ARG A 15 7.937 -13.499 -1.300 1.00 0.00 C ATOM 247 NH1 ARG A 15 7.054 -14.432 -1.652 1.00 0.00 N ATOM 248 NH2 ARG A 15 9.136 -13.857 -0.853 1.00 0.00 N ATOM 0 H ARG A 15 3.405 -9.688 -0.161 1.00 0.00 H new ATOM 0 HA ARG A 15 4.530 -12.268 -0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.606 -9.527 0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.586 -10.979 0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.116 -9.915 -1.740 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.806 -9.614 -1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.558 -12.365 -1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.483 -11.503 -2.979 1.00 0.00 H new ATOM 0 HE ARG A 15 8.287 -11.539 -0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.121 -14.160 -1.962 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.311 -15.418 -1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.801 -13.145 -0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.392 -14.844 -0.813 1.00 0.00 H new ATOM 262 N ARG A 16 3.975 -10.765 2.851 1.00 0.00 N ATOM 263 CA ARG A 16 3.810 -11.003 4.278 1.00 0.00 C ATOM 264 C ARG A 16 2.781 -12.072 4.520 1.00 0.00 C ATOM 265 O ARG A 16 2.959 -12.929 5.375 1.00 0.00 O ATOM 266 CB ARG A 16 3.418 -9.750 5.044 1.00 0.00 C ATOM 267 CG ARG A 16 4.497 -8.697 5.160 1.00 0.00 C ATOM 268 CD ARG A 16 4.076 -7.627 6.151 1.00 0.00 C ATOM 269 NE ARG A 16 3.741 -8.228 7.461 1.00 0.00 N ATOM 270 CZ ARG A 16 3.288 -7.576 8.541 1.00 0.00 C ATOM 271 NH1 ARG A 16 3.149 -6.254 8.522 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.964 -8.269 9.632 1.00 0.00 N ATOM 0 H ARG A 16 3.707 -9.829 2.546 1.00 0.00 H new ATOM 0 HA ARG A 16 4.783 -11.328 4.648 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.550 -9.304 4.558 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.108 -10.040 6.048 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.431 -9.156 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.684 -8.247 4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.880 -6.901 6.273 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.214 -7.085 5.763 1.00 0.00 H new ATOM 0 HE ARG A 16 3.867 -9.236 7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.388 -5.728 7.681 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.804 -5.766 9.348 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.062 -9.284 9.639 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.618 -7.784 10.460 1.00 0.00 H new ATOM 286 N CYS A 17 1.719 -12.026 3.757 1.00 0.00 N ATOM 287 CA CYS A 17 0.682 -13.032 3.822 1.00 0.00 C ATOM 288 C CYS A 17 1.223 -14.404 3.483 1.00 0.00 C ATOM 289 O CYS A 17 0.803 -15.382 4.049 1.00 0.00 O ATOM 290 CB CYS A 17 -0.479 -12.686 2.910 1.00 0.00 C ATOM 291 SG CYS A 17 -1.449 -11.251 3.455 1.00 0.00 S ATOM 0 H CYS A 17 1.546 -11.291 3.072 1.00 0.00 H new ATOM 0 HA CYS A 17 0.318 -13.052 4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.095 -12.492 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.139 -13.550 2.836 1.00 0.00 H new ATOM 296 N GLN A 18 2.159 -14.466 2.557 1.00 0.00 N ATOM 297 CA GLN A 18 2.791 -15.721 2.187 1.00 0.00 C ATOM 298 C GLN A 18 3.636 -16.262 3.326 1.00 0.00 C ATOM 299 O GLN A 18 3.750 -17.475 3.510 1.00 0.00 O ATOM 300 CB GLN A 18 3.641 -15.557 0.936 1.00 0.00 C ATOM 301 CG GLN A 18 2.854 -15.146 -0.279 1.00 0.00 C ATOM 302 CD GLN A 18 3.692 -15.144 -1.531 1.00 0.00 C ATOM 303 OE1 GLN A 18 4.291 -14.136 -1.898 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.778 -16.274 -2.170 1.00 0.00 N ATOM 0 H GLN A 18 2.502 -13.655 2.042 1.00 0.00 H new ATOM 0 HA GLN A 18 1.998 -16.438 1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.413 -14.812 1.127 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.150 -16.498 0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.011 -15.825 -0.410 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.439 -14.150 -0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.266 -17.090 -1.835 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.358 -16.344 -3.006 1.00 0.00 H new ATOM 313 N SER A 19 4.202 -15.366 4.085 1.00 0.00 N ATOM 314 CA SER A 19 5.016 -15.722 5.204 1.00 0.00 C ATOM 315 C SER A 19 4.125 -16.137 6.404 1.00 0.00 C ATOM 316 O SER A 19 4.304 -17.210 6.985 1.00 0.00 O ATOM 317 CB SER A 19 5.931 -14.519 5.558 1.00 0.00 C ATOM 318 OG SER A 19 6.857 -14.816 6.595 1.00 0.00 O ATOM 0 H SER A 19 4.108 -14.361 3.940 1.00 0.00 H new ATOM 0 HA SER A 19 5.644 -16.578 4.957 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.478 -14.210 4.667 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.312 -13.675 5.861 1.00 0.00 H new ATOM 0 HG SER A 19 7.409 -14.027 6.777 1.00 0.00 H new ATOM 324 N GLU A 20 3.151 -15.308 6.734 1.00 0.00 N ATOM 325 CA GLU A 20 2.322 -15.521 7.910 1.00 0.00 C ATOM 326 C GLU A 20 1.123 -16.461 7.692 1.00 0.00 C ATOM 327 O GLU A 20 0.644 -17.090 8.642 1.00 0.00 O ATOM 328 CB GLU A 20 1.847 -14.176 8.436 1.00 0.00 C ATOM 329 CG GLU A 20 2.988 -13.247 8.785 1.00 0.00 C ATOM 330 CD GLU A 20 2.539 -11.938 9.380 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.797 -10.882 8.769 1.00 0.00 O ATOM 332 OE2 GLU A 20 1.934 -11.930 10.483 1.00 0.00 O ATOM 0 H GLU A 20 2.912 -14.473 6.199 1.00 0.00 H new ATOM 0 HA GLU A 20 2.952 -16.029 8.640 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.214 -13.701 7.687 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.230 -14.334 9.320 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.651 -13.748 9.490 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.571 -13.047 7.886 1.00 0.00 H new ATOM 339 N GLN A 21 0.649 -16.568 6.483 1.00 0.00 N ATOM 340 CA GLN A 21 -0.530 -17.375 6.193 1.00 0.00 C ATOM 341 C GLN A 21 -0.245 -18.397 5.102 1.00 0.00 C ATOM 342 O GLN A 21 0.794 -18.342 4.435 1.00 0.00 O ATOM 343 CB GLN A 21 -1.713 -16.480 5.780 1.00 0.00 C ATOM 344 CG GLN A 21 -2.216 -15.543 6.876 1.00 0.00 C ATOM 345 CD GLN A 21 -2.811 -16.286 8.066 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.357 -17.372 7.923 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.722 -15.712 9.228 1.00 0.00 N ATOM 0 H GLN A 21 1.056 -16.108 5.669 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.794 -17.912 7.104 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.416 -15.883 4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.537 -17.116 5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.391 -14.919 7.220 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.969 -14.875 6.458 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.261 -14.806 9.316 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.113 -16.167 10.053 1.00 0.00 H new ATOM 356 N GLN A 22 -1.156 -19.325 4.927 1.00 0.00 N ATOM 357 CA GLN A 22 -1.060 -20.354 3.912 1.00 0.00 C ATOM 358 C GLN A 22 -2.436 -20.873 3.577 1.00 0.00 C ATOM 359 O GLN A 22 -3.398 -20.573 4.288 1.00 0.00 O ATOM 360 CB GLN A 22 -0.150 -21.496 4.360 1.00 0.00 C ATOM 361 CG GLN A 22 -0.442 -22.034 5.746 1.00 0.00 C ATOM 362 CD GLN A 22 0.458 -23.182 6.120 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.881 -23.970 5.267 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.778 -23.285 7.377 1.00 0.00 N ATOM 0 H GLN A 22 -2.001 -19.389 5.495 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.617 -19.913 3.019 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.235 -22.313 3.643 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.884 -21.152 4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.325 -21.232 6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.481 -22.360 5.794 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.410 -22.616 8.053 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.397 -24.035 7.686 1.00 0.00 H new ATOM 373 N GLY A 23 -2.531 -21.599 2.480 1.00 0.00 N ATOM 374 CA GLY A 23 -3.777 -22.205 2.062 1.00 0.00 C ATOM 375 C GLY A 23 -4.863 -21.194 1.765 1.00 0.00 C ATOM 376 O GLY A 23 -4.608 -20.132 1.173 1.00 0.00 O ATOM 0 H GLY A 23 -1.747 -21.784 1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.599 -22.809 1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.124 -22.882 2.843 1.00 0.00 H new ATOM 380 N GLN A 24 -6.052 -21.506 2.211 1.00 0.00 N ATOM 381 CA GLN A 24 -7.225 -20.683 2.026 1.00 0.00 C ATOM 382 C GLN A 24 -7.067 -19.377 2.795 1.00 0.00 C ATOM 383 O GLN A 24 -7.493 -18.316 2.344 1.00 0.00 O ATOM 384 CB GLN A 24 -8.508 -21.422 2.475 1.00 0.00 C ATOM 385 CG GLN A 24 -8.771 -22.779 1.793 1.00 0.00 C ATOM 386 CD GLN A 24 -8.031 -23.983 2.418 1.00 0.00 C ATOM 387 OE1 GLN A 24 -6.952 -23.865 3.000 1.00 0.00 O ATOM 388 NE2 GLN A 24 -8.604 -25.142 2.282 1.00 0.00 N ATOM 0 H GLN A 24 -6.239 -22.365 2.729 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.324 -20.464 0.963 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.455 -21.582 3.552 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.363 -20.772 2.291 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.842 -22.979 1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.485 -22.702 0.744 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.498 -25.215 1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.160 -25.978 2.661 1.00 0.00 H new ATOM 397 N ARG A 25 -6.386 -19.455 3.928 1.00 0.00 N ATOM 398 CA ARG A 25 -6.103 -18.292 4.755 1.00 0.00 C ATOM 399 C ARG A 25 -5.200 -17.311 4.007 1.00 0.00 C ATOM 400 O ARG A 25 -5.293 -16.095 4.184 1.00 0.00 O ATOM 401 CB ARG A 25 -5.439 -18.739 6.035 1.00 0.00 C ATOM 402 CG ARG A 25 -6.312 -19.614 6.909 1.00 0.00 C ATOM 403 CD ARG A 25 -7.440 -18.832 7.532 1.00 0.00 C ATOM 404 NE ARG A 25 -6.934 -17.760 8.391 1.00 0.00 N ATOM 405 CZ ARG A 25 -7.477 -16.539 8.489 1.00 0.00 C ATOM 406 NH1 ARG A 25 -8.494 -16.184 7.707 1.00 0.00 N ATOM 407 NH2 ARG A 25 -6.967 -15.663 9.336 1.00 0.00 N ATOM 0 H ARG A 25 -6.013 -20.328 4.301 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.038 -17.784 4.990 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.528 -19.284 5.788 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.140 -17.859 6.604 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.721 -20.430 6.314 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.705 -20.065 7.694 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.067 -18.407 6.748 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.070 -19.502 8.116 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.108 -17.957 8.956 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.867 -16.844 7.025 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.900 -15.252 7.790 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.164 -15.918 9.911 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.376 -14.732 9.415 1.00 0.00 H new ATOM 421 N LEU A 26 -4.338 -17.846 3.161 1.00 0.00 N ATOM 422 CA LEU A 26 -3.477 -17.033 2.318 1.00 0.00 C ATOM 423 C LEU A 26 -4.301 -16.331 1.266 1.00 0.00 C ATOM 424 O LEU A 26 -4.048 -15.165 0.938 1.00 0.00 O ATOM 425 CB LEU A 26 -2.404 -17.889 1.652 1.00 0.00 C ATOM 426 CG LEU A 26 -1.553 -17.208 0.585 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.753 -16.075 1.176 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.650 -18.206 -0.109 1.00 0.00 C ATOM 0 H LEU A 26 -4.215 -18.851 3.038 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.984 -16.290 2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.739 -18.267 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.890 -18.754 1.200 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.226 -16.789 -0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.155 -15.606 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.430 -15.337 1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.095 -16.461 1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.055 -17.694 -0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.012 -18.668 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.257 -18.976 -0.586 1.00 0.00 H new ATOM 440 N GLN A 27 -5.286 -17.041 0.746 1.00 0.00 N ATOM 441 CA GLN A 27 -6.184 -16.501 -0.260 1.00 0.00 C ATOM 442 C GLN A 27 -6.929 -15.308 0.316 1.00 0.00 C ATOM 443 O GLN A 27 -7.063 -14.267 -0.337 1.00 0.00 O ATOM 444 CB GLN A 27 -7.185 -17.559 -0.719 1.00 0.00 C ATOM 445 CG GLN A 27 -6.555 -18.831 -1.260 1.00 0.00 C ATOM 446 CD GLN A 27 -5.647 -18.593 -2.446 1.00 0.00 C ATOM 447 OE1 GLN A 27 -5.847 -17.663 -3.242 1.00 0.00 O ATOM 448 NE2 GLN A 27 -4.643 -19.412 -2.569 1.00 0.00 N ATOM 0 H GLN A 27 -5.486 -18.006 1.008 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.594 -16.188 -1.122 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.831 -17.817 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.822 -17.127 -1.491 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.984 -19.312 -0.465 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.345 -19.524 -1.549 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.513 -20.165 -1.893 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.986 -19.301 -3.341 1.00 0.00 H new ATOM 457 N GLU A 28 -7.391 -15.470 1.550 1.00 0.00 N ATOM 458 CA GLU A 28 -8.077 -14.418 2.283 1.00 0.00 C ATOM 459 C GLU A 28 -7.138 -13.247 2.550 1.00 0.00 C ATOM 460 O GLU A 28 -7.470 -12.097 2.261 1.00 0.00 O ATOM 461 CB GLU A 28 -8.602 -14.939 3.620 1.00 0.00 C ATOM 462 CG GLU A 28 -9.561 -16.101 3.518 1.00 0.00 C ATOM 463 CD GLU A 28 -10.122 -16.488 4.859 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.152 -15.906 5.267 1.00 0.00 O ATOM 465 OE2 GLU A 28 -9.567 -17.372 5.533 1.00 0.00 O ATOM 0 H GLU A 28 -7.299 -16.342 2.072 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.914 -14.085 1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.753 -15.240 4.234 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.099 -14.121 4.142 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.378 -15.839 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.048 -16.957 3.079 1.00 0.00 H new ATOM 472 N CYS A 29 -5.960 -13.555 3.071 1.00 0.00 N ATOM 473 CA CYS A 29 -4.985 -12.541 3.449 1.00 0.00 C ATOM 474 C CYS A 29 -4.578 -11.696 2.245 1.00 0.00 C ATOM 475 O CYS A 29 -4.669 -10.457 2.295 1.00 0.00 O ATOM 476 CB CYS A 29 -3.753 -13.178 4.099 1.00 0.00 C ATOM 477 SG CYS A 29 -2.628 -11.995 4.929 1.00 0.00 S ATOM 0 H CYS A 29 -5.653 -14.512 3.244 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.456 -11.886 4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.085 -13.916 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.193 -13.716 3.334 1.00 0.00 H new ATOM 482 N GLN A 30 -4.172 -12.354 1.144 1.00 0.00 N ATOM 483 CA GLN A 30 -3.782 -11.621 -0.066 1.00 0.00 C ATOM 484 C GLN A 30 -4.948 -10.826 -0.639 1.00 0.00 C ATOM 485 O GLN A 30 -4.753 -9.727 -1.172 1.00 0.00 O ATOM 486 CB GLN A 30 -3.162 -12.523 -1.136 1.00 0.00 C ATOM 487 CG GLN A 30 -1.817 -13.114 -0.758 1.00 0.00 C ATOM 488 CD GLN A 30 -1.165 -13.842 -1.916 1.00 0.00 C ATOM 489 OE1 GLN A 30 -0.407 -13.267 -2.683 1.00 0.00 O ATOM 490 NE2 GLN A 30 -1.465 -15.085 -2.053 1.00 0.00 N ATOM 0 H GLN A 30 -4.107 -13.369 1.070 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.007 -10.920 0.244 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.854 -13.337 -1.353 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.047 -11.949 -2.055 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.157 -12.318 -0.413 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.947 -13.804 0.076 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.102 -15.532 -1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.066 -15.624 -2.822 1.00 0.00 H new ATOM 499 N GLN A 31 -6.168 -11.366 -0.491 1.00 0.00 N ATOM 500 CA GLN A 31 -7.372 -10.670 -0.932 1.00 0.00 C ATOM 501 C GLN A 31 -7.486 -9.361 -0.186 1.00 0.00 C ATOM 502 O GLN A 31 -7.726 -8.330 -0.781 1.00 0.00 O ATOM 503 CB GLN A 31 -8.637 -11.481 -0.648 1.00 0.00 C ATOM 504 CG GLN A 31 -9.914 -10.798 -1.136 1.00 0.00 C ATOM 505 CD GLN A 31 -11.170 -11.403 -0.563 1.00 0.00 C ATOM 506 OE1 GLN A 31 -11.214 -12.586 -0.236 1.00 0.00 O ATOM 507 NE2 GLN A 31 -12.208 -10.610 -0.446 1.00 0.00 N ATOM 0 H GLN A 31 -6.339 -12.279 -0.070 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.287 -10.515 -2.008 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.550 -12.457 -1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.714 -11.657 0.425 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.876 -9.741 -0.873 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.955 -10.855 -2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.137 -9.632 -0.727 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -13.086 -10.971 -0.074 1.00 0.00 H new ATOM 516 N ARG A 32 -7.275 -9.418 1.126 1.00 0.00 N ATOM 517 CA ARG A 32 -7.377 -8.246 1.990 1.00 0.00 C ATOM 518 C ARG A 32 -6.381 -7.169 1.610 1.00 0.00 C ATOM 519 O ARG A 32 -6.698 -5.986 1.680 1.00 0.00 O ATOM 520 CB ARG A 32 -7.278 -8.625 3.475 1.00 0.00 C ATOM 521 CG ARG A 32 -8.426 -9.508 3.949 1.00 0.00 C ATOM 522 CD ARG A 32 -9.774 -8.807 3.799 1.00 0.00 C ATOM 523 NE ARG A 32 -10.890 -9.719 4.045 1.00 0.00 N ATOM 524 CZ ARG A 32 -12.177 -9.467 3.744 1.00 0.00 C ATOM 525 NH1 ARG A 32 -12.547 -8.254 3.303 1.00 0.00 N ATOM 526 NH2 ARG A 32 -13.098 -10.415 3.919 1.00 0.00 N ATOM 0 H ARG A 32 -7.029 -10.276 1.619 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.369 -7.821 1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.335 -9.143 3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.257 -7.715 4.075 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.432 -10.436 3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.270 -9.779 4.993 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.828 -7.970 4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.858 -8.392 2.795 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.676 -10.617 4.479 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.851 -7.517 3.194 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.524 -8.070 3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.826 -11.329 4.280 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.074 -10.226 3.691 1.00 0.00 H new ATOM 540 N CYS A 33 -5.214 -7.575 1.162 1.00 0.00 N ATOM 541 CA CYS A 33 -4.209 -6.633 0.681 1.00 0.00 C ATOM 542 C CYS A 33 -4.733 -5.928 -0.568 1.00 0.00 C ATOM 543 O CYS A 33 -4.586 -4.719 -0.736 1.00 0.00 O ATOM 544 CB CYS A 33 -2.933 -7.377 0.331 1.00 0.00 C ATOM 545 SG CYS A 33 -2.273 -8.386 1.678 1.00 0.00 S ATOM 0 H CYS A 33 -4.930 -8.554 1.118 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.001 -5.901 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.124 -8.019 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.175 -6.654 0.028 1.00 0.00 H new ATOM 550 N GLN A 34 -5.380 -6.702 -1.423 1.00 0.00 N ATOM 551 CA GLN A 34 -5.951 -6.197 -2.655 1.00 0.00 C ATOM 552 C GLN A 34 -7.166 -5.325 -2.365 1.00 0.00 C ATOM 553 O GLN A 34 -7.430 -4.362 -3.071 1.00 0.00 O ATOM 554 CB GLN A 34 -6.307 -7.358 -3.575 1.00 0.00 C ATOM 555 CG GLN A 34 -5.089 -8.137 -4.062 1.00 0.00 C ATOM 556 CD GLN A 34 -5.441 -9.384 -4.844 1.00 0.00 C ATOM 557 OE1 GLN A 34 -6.481 -9.458 -5.503 1.00 0.00 O ATOM 558 NE2 GLN A 34 -4.579 -10.369 -4.789 1.00 0.00 N ATOM 0 H GLN A 34 -5.523 -7.702 -1.279 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.213 -5.574 -3.161 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.977 -8.037 -3.049 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.853 -6.975 -4.437 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.478 -7.486 -4.688 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.480 -8.417 -3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.729 -10.272 -4.233 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.758 -11.232 -5.302 1.00 0.00 H new ATOM 567 N GLN A 35 -7.898 -5.671 -1.312 1.00 0.00 N ATOM 568 CA GLN A 35 -9.034 -4.869 -0.855 1.00 0.00 C ATOM 569 C GLN A 35 -8.525 -3.498 -0.443 1.00 0.00 C ATOM 570 O GLN A 35 -9.115 -2.474 -0.789 1.00 0.00 O ATOM 571 CB GLN A 35 -9.746 -5.509 0.346 1.00 0.00 C ATOM 572 CG GLN A 35 -10.244 -6.935 0.149 1.00 0.00 C ATOM 573 CD GLN A 35 -11.204 -7.100 -1.000 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.398 -6.960 -0.835 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.698 -7.469 -2.144 1.00 0.00 N ATOM 0 H GLN A 35 -7.726 -6.507 -0.753 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.750 -4.800 -1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.063 -5.499 1.195 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.597 -4.883 0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.387 -7.589 -0.012 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.731 -7.268 1.066 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.689 -7.576 -2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.312 -7.650 -2.938 1.00 0.00 H new ATOM 584 N GLU A 36 -7.403 -3.494 0.282 1.00 0.00 N ATOM 585 CA GLU A 36 -6.745 -2.268 0.702 1.00 0.00 C ATOM 586 C GLU A 36 -6.333 -1.466 -0.500 1.00 0.00 C ATOM 587 O GLU A 36 -6.579 -0.286 -0.563 1.00 0.00 O ATOM 588 CB GLU A 36 -5.516 -2.555 1.539 1.00 0.00 C ATOM 589 CG GLU A 36 -5.794 -3.207 2.869 1.00 0.00 C ATOM 590 CD GLU A 36 -4.559 -3.288 3.713 1.00 0.00 C ATOM 591 OE1 GLU A 36 -4.324 -2.372 4.525 1.00 0.00 O ATOM 592 OE2 GLU A 36 -3.782 -4.245 3.578 1.00 0.00 O ATOM 0 H GLU A 36 -6.931 -4.344 0.591 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.458 -1.706 1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.847 -3.199 0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.986 -1.619 1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.561 -2.642 3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.191 -4.209 2.708 1.00 0.00 H new ATOM 599 N TYR A 37 -5.716 -2.140 -1.450 1.00 0.00 N ATOM 600 CA TYR A 37 -5.296 -1.541 -2.714 1.00 0.00 C ATOM 601 C TYR A 37 -6.484 -0.870 -3.438 1.00 0.00 C ATOM 602 O TYR A 37 -6.333 0.171 -4.080 1.00 0.00 O ATOM 603 CB TYR A 37 -4.622 -2.602 -3.603 1.00 0.00 C ATOM 604 CG TYR A 37 -4.167 -2.090 -4.950 1.00 0.00 C ATOM 605 CD1 TYR A 37 -4.879 -2.390 -6.100 1.00 0.00 C ATOM 606 CD2 TYR A 37 -3.039 -1.292 -5.067 1.00 0.00 C ATOM 607 CE1 TYR A 37 -4.483 -1.911 -7.326 1.00 0.00 C ATOM 608 CE2 TYR A 37 -2.633 -0.810 -6.295 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.361 -1.122 -7.421 1.00 0.00 C ATOM 610 OH TYR A 37 -2.970 -0.633 -8.653 1.00 0.00 O ATOM 0 H TYR A 37 -5.487 -3.131 -1.371 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.568 -0.759 -2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.761 -3.009 -3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.319 -3.425 -3.757 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.760 -3.011 -6.032 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.469 -1.044 -4.184 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.051 -2.154 -8.212 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.750 -0.192 -6.372 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.159 -0.092 -8.548 1.00 0.00 H new