USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 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 27 GLN : amide:sc= -0.86 K(o=-1.4,f=-0.23) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.57 K(o=-1.4,f=-0.23) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0202) USER MOD Single : A 11 GLN : amide:sc= -1.47! K(o=-1.5!,f=-0.21) USER MOD Single : A 14 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.15) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.202 K(o=-0.2,f=-2!) USER MOD Single : A 22 GLN : amide:sc= -0.581 X(o=-0.58,f=-0.5) USER MOD Single : A 24 GLN : amide:sc= 0.282 K(o=0.28,f=-3.1!) USER MOD Single : A 31 GLN : amide:sc= -0.0936 X(o=-0.094,f=-0.11) USER MOD Single : A 34 GLN : amide:sc= -0.96 K(o=-0.96,f=-5.3!) USER MOD Single : A 35 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.2) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.517 -0.610 -5.428 1.00 0.00 N ATOM 94 CA TYR A 7 1.033 -1.867 -5.876 1.00 0.00 C ATOM 95 C TYR A 7 2.234 -2.251 -5.021 1.00 0.00 C ATOM 96 O TYR A 7 2.503 -3.427 -4.795 1.00 0.00 O ATOM 97 CB TYR A 7 1.410 -1.802 -7.349 1.00 0.00 C ATOM 98 CG TYR A 7 1.531 -3.161 -7.987 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.747 -3.825 -8.062 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.407 -3.789 -8.501 1.00 0.00 C ATOM 101 CE1 TYR A 7 2.832 -5.081 -8.633 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.483 -5.032 -9.073 1.00 0.00 C ATOM 103 CZ TYR A 7 1.692 -5.677 -9.140 1.00 0.00 C ATOM 104 OH TYR A 7 1.761 -6.943 -9.697 1.00 0.00 O ATOM 0 HA TYR A 7 0.262 -2.631 -5.769 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.660 -1.221 -7.885 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.357 -1.273 -7.453 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.637 -3.355 -7.670 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.548 -3.288 -8.450 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.782 -5.593 -8.683 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.405 -5.502 -9.469 1.00 0.00 H new ATOM 0 HH TYR A 7 0.871 -7.214 -10.004 1.00 0.00 H new ATOM 114 N LYS A 8 2.944 -1.248 -4.538 1.00 0.00 N ATOM 115 CA LYS A 8 4.079 -1.458 -3.679 1.00 0.00 C ATOM 116 C LYS A 8 3.620 -2.021 -2.334 1.00 0.00 C ATOM 117 O LYS A 8 4.164 -3.021 -1.856 1.00 0.00 O ATOM 118 CB LYS A 8 4.857 -0.155 -3.508 1.00 0.00 C ATOM 119 CG LYS A 8 6.119 -0.276 -2.678 1.00 0.00 C ATOM 120 CD LYS A 8 6.921 1.019 -2.681 1.00 0.00 C ATOM 121 CE LYS A 8 6.167 2.192 -2.057 1.00 0.00 C ATOM 122 NZ LYS A 8 5.889 1.998 -0.620 1.00 0.00 N ATOM 0 H LYS A 8 2.744 -0.267 -4.734 1.00 0.00 H new ATOM 0 HA LYS A 8 4.749 -2.187 -4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.122 0.226 -4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.203 0.585 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.857 -0.539 -1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.735 -1.086 -3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.853 0.863 -2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.189 1.271 -3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.750 3.103 -2.189 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.226 2.336 -2.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.452 2.858 -0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.240 1.195 -0.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.779 1.804 -0.117 1.00 0.00 H new ATOM 136 N ARG A 9 2.580 -1.408 -1.748 1.00 0.00 N ATOM 137 CA ARG A 9 2.034 -1.900 -0.481 1.00 0.00 C ATOM 138 C ARG A 9 1.435 -3.289 -0.673 1.00 0.00 C ATOM 139 O ARG A 9 1.483 -4.118 0.234 1.00 0.00 O ATOM 140 CB ARG A 9 0.983 -0.942 0.133 1.00 0.00 C ATOM 141 CG ARG A 9 -0.263 -0.744 -0.706 1.00 0.00 C ATOM 142 CD ARG A 9 -1.281 0.166 -0.038 1.00 0.00 C ATOM 143 NE ARG A 9 -1.873 -0.418 1.171 1.00 0.00 N ATOM 144 CZ ARG A 9 -2.558 0.269 2.104 1.00 0.00 C ATOM 145 NH1 ARG A 9 -2.774 1.571 1.962 1.00 0.00 N ATOM 146 NH2 ARG A 9 -3.045 -0.360 3.165 1.00 0.00 N ATOM 0 H ARG A 9 2.110 -0.586 -2.126 1.00 0.00 H new ATOM 0 HA ARG A 9 2.863 -1.952 0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.689 -1.326 1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.450 0.029 0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.017 -0.322 -1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.722 -1.713 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.801 1.110 0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.075 0.396 -0.749 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.757 -1.421 1.315 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.420 2.060 1.140 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.294 2.082 2.675 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.900 -1.364 3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.564 0.160 3.872 1.00 0.00 H new ATOM 160 N LEU A 10 0.897 -3.535 -1.864 1.00 0.00 N ATOM 161 CA LEU A 10 0.314 -4.811 -2.213 1.00 0.00 C ATOM 162 C LEU A 10 1.359 -5.905 -2.190 1.00 0.00 C ATOM 163 O LEU A 10 1.132 -6.968 -1.623 1.00 0.00 O ATOM 164 CB LEU A 10 -0.348 -4.739 -3.585 1.00 0.00 C ATOM 165 CG LEU A 10 -0.946 -6.036 -4.103 1.00 0.00 C ATOM 166 CD1 LEU A 10 -2.016 -6.554 -3.159 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.496 -5.839 -5.496 1.00 0.00 C ATOM 0 H LEU A 10 0.857 -2.845 -2.614 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.448 -5.050 -1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.137 -3.988 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.391 -4.389 -4.306 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.157 -6.787 -4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.429 -7.483 -3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.578 -6.738 -2.178 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.811 -5.814 -3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.921 -6.776 -5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.271 -5.073 -5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.693 -5.526 -6.163 1.00 0.00 H new ATOM 179 N GLN A 11 2.500 -5.632 -2.801 1.00 0.00 N ATOM 180 CA GLN A 11 3.621 -6.566 -2.826 1.00 0.00 C ATOM 181 C GLN A 11 4.029 -6.950 -1.421 1.00 0.00 C ATOM 182 O GLN A 11 4.035 -8.126 -1.078 1.00 0.00 O ATOM 183 CB GLN A 11 4.800 -5.958 -3.559 1.00 0.00 C ATOM 184 CG GLN A 11 4.595 -5.820 -5.043 1.00 0.00 C ATOM 185 CD GLN A 11 5.694 -5.035 -5.689 1.00 0.00 C ATOM 186 OE1 GLN A 11 6.717 -5.582 -6.096 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.486 -3.756 -5.819 1.00 0.00 N ATOM 0 H GLN A 11 2.678 -4.757 -3.295 1.00 0.00 H new ATOM 0 HA GLN A 11 3.302 -7.465 -3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.007 -4.974 -3.139 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.682 -6.573 -3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.542 -6.810 -5.496 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.640 -5.331 -5.233 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.623 -3.341 -5.467 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.186 -3.169 -6.273 1.00 0.00 H new ATOM 196 N GLU A 12 4.319 -5.947 -0.609 1.00 0.00 N ATOM 197 CA GLU A 12 4.700 -6.154 0.778 1.00 0.00 C ATOM 198 C GLU A 12 3.622 -6.900 1.555 1.00 0.00 C ATOM 199 O GLU A 12 3.925 -7.807 2.336 1.00 0.00 O ATOM 200 CB GLU A 12 5.008 -4.815 1.435 1.00 0.00 C ATOM 201 CG GLU A 12 6.248 -4.142 0.879 1.00 0.00 C ATOM 202 CD GLU A 12 7.493 -4.949 1.149 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.803 -5.877 0.379 1.00 0.00 O ATOM 204 OE2 GLU A 12 8.173 -4.696 2.165 1.00 0.00 O ATOM 0 H GLU A 12 4.297 -4.967 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 12 5.596 -6.775 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.154 -4.150 1.305 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.135 -4.965 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.133 -4.000 -0.196 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.354 -3.152 1.322 1.00 0.00 H new ATOM 211 N CYS A 13 2.372 -6.549 1.303 1.00 0.00 N ATOM 212 CA CYS A 13 1.250 -7.161 1.982 1.00 0.00 C ATOM 213 C CYS A 13 1.145 -8.639 1.616 1.00 0.00 C ATOM 214 O CYS A 13 1.067 -9.502 2.502 1.00 0.00 O ATOM 215 CB CYS A 13 -0.057 -6.412 1.676 1.00 0.00 C ATOM 216 SG CYS A 13 -1.484 -6.908 2.706 1.00 0.00 S ATOM 0 H CYS A 13 2.110 -5.834 0.624 1.00 0.00 H new ATOM 0 HA CYS A 13 1.420 -7.092 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.114 -5.343 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.312 -6.568 0.628 1.00 0.00 H new ATOM 221 N GLN A 14 1.214 -8.937 0.316 1.00 0.00 N ATOM 222 CA GLN A 14 1.132 -10.307 -0.156 1.00 0.00 C ATOM 223 C GLN A 14 2.301 -11.125 0.345 1.00 0.00 C ATOM 224 O GLN A 14 2.104 -12.231 0.812 1.00 0.00 O ATOM 225 CB GLN A 14 1.041 -10.404 -1.677 1.00 0.00 C ATOM 226 CG GLN A 14 -0.217 -9.819 -2.285 1.00 0.00 C ATOM 227 CD GLN A 14 -0.274 -10.046 -3.781 1.00 0.00 C ATOM 228 OE1 GLN A 14 -0.816 -11.053 -4.253 1.00 0.00 O ATOM 229 NE2 GLN A 14 0.313 -9.152 -4.532 1.00 0.00 N ATOM 0 H GLN A 14 1.326 -8.243 -0.423 1.00 0.00 H new ATOM 0 HA GLN A 14 0.207 -10.715 0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.904 -9.898 -2.110 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.110 -11.453 -1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.092 -10.269 -1.815 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.258 -8.750 -2.077 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.749 -8.334 -4.105 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.335 -9.272 -5.545 1.00 0.00 H new ATOM 238 N ARG A 15 3.512 -10.565 0.273 1.00 0.00 N ATOM 239 CA ARG A 15 4.714 -11.254 0.751 1.00 0.00 C ATOM 240 C ARG A 15 4.582 -11.668 2.204 1.00 0.00 C ATOM 241 O ARG A 15 4.967 -12.778 2.586 1.00 0.00 O ATOM 242 CB ARG A 15 5.960 -10.409 0.571 1.00 0.00 C ATOM 243 CG ARG A 15 6.343 -10.180 -0.863 1.00 0.00 C ATOM 244 CD ARG A 15 7.703 -9.579 -0.928 1.00 0.00 C ATOM 245 NE ARG A 15 8.152 -9.342 -2.297 1.00 0.00 N ATOM 246 CZ ARG A 15 9.439 -9.389 -2.692 1.00 0.00 C ATOM 247 NH1 ARG A 15 10.394 -9.714 -1.824 1.00 0.00 N ATOM 248 NH2 ARG A 15 9.761 -9.122 -3.945 1.00 0.00 N ATOM 0 H ARG A 15 3.686 -9.636 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 15 4.816 -12.151 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.804 -9.444 1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.791 -10.892 1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.325 -11.123 -1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.620 -9.520 -1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.705 -8.636 -0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.411 -10.239 -0.427 1.00 0.00 H new ATOM 0 HE ARG A 15 7.445 -9.127 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.152 -9.928 -0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.368 -9.749 -2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.034 -8.879 -4.618 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.737 -9.159 -4.240 1.00 0.00 H new ATOM 262 N ARG A 16 4.026 -10.787 3.010 1.00 0.00 N ATOM 263 CA ARG A 16 3.788 -11.085 4.411 1.00 0.00 C ATOM 264 C ARG A 16 2.752 -12.170 4.552 1.00 0.00 C ATOM 265 O ARG A 16 2.949 -13.133 5.293 1.00 0.00 O ATOM 266 CB ARG A 16 3.377 -9.847 5.176 1.00 0.00 C ATOM 267 CG ARG A 16 4.478 -8.826 5.309 1.00 0.00 C ATOM 268 CD ARG A 16 3.983 -7.584 6.010 1.00 0.00 C ATOM 269 NE ARG A 16 3.410 -7.884 7.323 1.00 0.00 N ATOM 270 CZ ARG A 16 2.781 -7.005 8.105 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.670 -5.738 7.736 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.252 -7.401 9.246 1.00 0.00 N ATOM 0 H ARG A 16 3.729 -9.855 2.720 1.00 0.00 H new ATOM 0 HA ARG A 16 4.724 -11.442 4.841 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.525 -9.387 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.042 -10.140 6.171 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.311 -9.255 5.866 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.857 -8.564 4.321 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.808 -6.881 6.127 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.232 -7.094 5.391 1.00 0.00 H new ATOM 0 HE ARG A 16 3.499 -8.840 7.667 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.067 -5.429 6.849 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.188 -5.072 8.339 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.324 -8.378 9.530 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.771 -6.730 9.845 1.00 0.00 H new ATOM 286 N CYS A 17 1.677 -12.038 3.808 1.00 0.00 N ATOM 287 CA CYS A 17 0.619 -13.039 3.787 1.00 0.00 C ATOM 288 C CYS A 17 1.143 -14.409 3.388 1.00 0.00 C ATOM 289 O CYS A 17 0.724 -15.409 3.928 1.00 0.00 O ATOM 290 CB CYS A 17 -0.507 -12.631 2.844 1.00 0.00 C ATOM 291 SG CYS A 17 -1.484 -11.214 3.405 1.00 0.00 S ATOM 0 H CYS A 17 1.506 -11.238 3.199 1.00 0.00 H new ATOM 0 HA CYS A 17 0.229 -13.102 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.080 -12.398 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.173 -13.483 2.705 1.00 0.00 H new ATOM 296 N GLN A 18 2.087 -14.444 2.472 1.00 0.00 N ATOM 297 CA GLN A 18 2.656 -15.701 2.001 1.00 0.00 C ATOM 298 C GLN A 18 3.593 -16.329 3.042 1.00 0.00 C ATOM 299 O GLN A 18 3.993 -17.481 2.919 1.00 0.00 O ATOM 300 CB GLN A 18 3.357 -15.528 0.645 1.00 0.00 C ATOM 301 CG GLN A 18 2.450 -14.975 -0.446 1.00 0.00 C ATOM 302 CD GLN A 18 3.039 -15.080 -1.837 1.00 0.00 C ATOM 303 OE1 GLN A 18 2.812 -16.062 -2.540 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.774 -14.095 -2.254 1.00 0.00 N ATOM 0 H GLN A 18 2.483 -13.613 2.032 1.00 0.00 H new ATOM 0 HA GLN A 18 1.827 -16.394 1.856 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.210 -14.861 0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.751 -16.492 0.324 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.500 -15.509 -0.422 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.233 -13.929 -0.231 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.944 -13.293 -1.647 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.181 -14.123 -3.189 1.00 0.00 H new ATOM 313 N SER A 19 3.945 -15.566 4.048 1.00 0.00 N ATOM 314 CA SER A 19 4.802 -16.050 5.096 1.00 0.00 C ATOM 315 C SER A 19 3.964 -16.417 6.343 1.00 0.00 C ATOM 316 O SER A 19 4.111 -17.513 6.920 1.00 0.00 O ATOM 317 CB SER A 19 5.847 -14.970 5.434 1.00 0.00 C ATOM 318 OG SER A 19 6.789 -15.418 6.391 1.00 0.00 O ATOM 0 H SER A 19 3.646 -14.597 4.161 1.00 0.00 H new ATOM 0 HA SER A 19 5.319 -16.950 4.762 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.369 -14.674 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.340 -14.083 5.813 1.00 0.00 H new ATOM 0 HG SER A 19 7.434 -14.703 6.575 1.00 0.00 H new ATOM 324 N GLU A 20 3.084 -15.509 6.741 1.00 0.00 N ATOM 325 CA GLU A 20 2.265 -15.664 7.927 1.00 0.00 C ATOM 326 C GLU A 20 1.047 -16.555 7.687 1.00 0.00 C ATOM 327 O GLU A 20 0.514 -17.154 8.630 1.00 0.00 O ATOM 328 CB GLU A 20 1.800 -14.289 8.362 1.00 0.00 C ATOM 329 CG GLU A 20 2.938 -13.340 8.661 1.00 0.00 C ATOM 330 CD GLU A 20 3.675 -13.684 9.929 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.289 -13.191 11.002 1.00 0.00 O ATOM 332 OE2 GLU A 20 4.669 -14.438 9.880 1.00 0.00 O ATOM 0 H GLU A 20 2.920 -14.635 6.241 1.00 0.00 H new ATOM 0 HA GLU A 20 2.868 -16.146 8.697 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.175 -13.860 7.579 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.176 -14.388 9.250 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.639 -13.348 7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.547 -12.326 8.739 1.00 0.00 H new ATOM 339 N GLN A 21 0.600 -16.640 6.453 1.00 0.00 N ATOM 340 CA GLN A 21 -0.584 -17.404 6.134 1.00 0.00 C ATOM 341 C GLN A 21 -0.255 -18.435 5.072 1.00 0.00 C ATOM 342 O GLN A 21 0.844 -18.427 4.503 1.00 0.00 O ATOM 343 CB GLN A 21 -1.701 -16.480 5.631 1.00 0.00 C ATOM 344 CG GLN A 21 -2.058 -15.341 6.578 1.00 0.00 C ATOM 345 CD GLN A 21 -2.580 -15.805 7.918 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.196 -16.865 8.038 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.370 -15.010 8.921 1.00 0.00 N ATOM 0 H GLN A 21 1.041 -16.187 5.652 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.929 -17.908 7.037 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.400 -16.057 4.672 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.594 -17.077 5.450 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.175 -14.722 6.737 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.809 -14.709 6.105 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.855 -14.140 8.783 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.719 -15.255 9.848 1.00 0.00 H new ATOM 356 N GLN A 22 -1.192 -19.309 4.806 1.00 0.00 N ATOM 357 CA GLN A 22 -1.027 -20.374 3.840 1.00 0.00 C ATOM 358 C GLN A 22 -2.374 -20.839 3.369 1.00 0.00 C ATOM 359 O GLN A 22 -3.372 -20.600 4.049 1.00 0.00 O ATOM 360 CB GLN A 22 -0.249 -21.540 4.452 1.00 0.00 C ATOM 361 CG GLN A 22 -0.783 -21.974 5.812 1.00 0.00 C ATOM 362 CD GLN A 22 0.011 -23.084 6.462 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.105 -23.147 7.680 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.544 -23.983 5.678 1.00 0.00 N ATOM 0 H GLN A 22 -2.106 -19.304 5.259 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.460 -19.995 2.990 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.283 -22.389 3.769 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.798 -21.255 4.555 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.794 -21.111 6.478 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.817 -22.301 5.697 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.446 -23.900 4.666 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.058 -24.768 6.078 1.00 0.00 H new ATOM 373 N GLY A 23 -2.387 -21.439 2.201 1.00 0.00 N ATOM 374 CA GLY A 23 -3.586 -22.010 1.591 1.00 0.00 C ATOM 375 C GLY A 23 -4.767 -21.067 1.545 1.00 0.00 C ATOM 376 O GLY A 23 -4.663 -19.930 1.058 1.00 0.00 O ATOM 0 H GLY A 23 -1.550 -21.551 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.348 -22.326 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.871 -22.905 2.145 1.00 0.00 H new ATOM 380 N GLN A 24 -5.865 -21.528 2.099 1.00 0.00 N ATOM 381 CA GLN A 24 -7.107 -20.787 2.160 1.00 0.00 C ATOM 382 C GLN A 24 -6.930 -19.494 2.933 1.00 0.00 C ATOM 383 O GLN A 24 -7.449 -18.447 2.534 1.00 0.00 O ATOM 384 CB GLN A 24 -8.217 -21.632 2.801 1.00 0.00 C ATOM 385 CG GLN A 24 -8.827 -22.732 1.922 1.00 0.00 C ATOM 386 CD GLN A 24 -7.860 -23.812 1.459 1.00 0.00 C ATOM 387 OE1 GLN A 24 -6.870 -24.142 2.133 1.00 0.00 O ATOM 388 NE2 GLN A 24 -8.140 -24.380 0.325 1.00 0.00 N ATOM 0 H GLN A 24 -5.922 -22.451 2.530 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.398 -20.545 1.138 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.816 -22.097 3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.017 -20.963 3.117 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.637 -23.207 2.475 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.272 -22.266 1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.961 -24.085 -0.204 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.539 -25.121 -0.037 1.00 0.00 H new ATOM 397 N ARG A 25 -6.163 -19.559 4.013 1.00 0.00 N ATOM 398 CA ARG A 25 -5.890 -18.393 4.830 1.00 0.00 C ATOM 399 C ARG A 25 -5.051 -17.373 4.078 1.00 0.00 C ATOM 400 O ARG A 25 -5.187 -16.164 4.281 1.00 0.00 O ATOM 401 CB ARG A 25 -5.233 -18.788 6.127 1.00 0.00 C ATOM 402 CG ARG A 25 -6.155 -19.581 7.019 1.00 0.00 C ATOM 403 CD ARG A 25 -5.536 -19.815 8.360 1.00 0.00 C ATOM 404 NE ARG A 25 -4.361 -20.695 8.289 1.00 0.00 N ATOM 405 CZ ARG A 25 -3.310 -20.649 9.118 1.00 0.00 C ATOM 406 NH1 ARG A 25 -3.247 -19.727 10.080 1.00 0.00 N ATOM 407 NH2 ARG A 25 -2.329 -21.531 8.983 1.00 0.00 N ATOM 0 H ARG A 25 -5.718 -20.416 4.342 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.844 -17.921 5.066 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.341 -19.377 5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.905 -17.891 6.653 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.098 -19.048 7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.387 -20.537 6.550 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.245 -18.859 8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.277 -20.256 9.027 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.345 -21.397 7.549 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.003 -19.050 10.188 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.443 -19.699 10.707 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.377 -22.239 8.251 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.526 -21.501 9.611 1.00 0.00 H new ATOM 421 N LEU A 26 -4.202 -17.857 3.187 1.00 0.00 N ATOM 422 CA LEU A 26 -3.417 -16.982 2.340 1.00 0.00 C ATOM 423 C LEU A 26 -4.324 -16.249 1.385 1.00 0.00 C ATOM 424 O LEU A 26 -4.172 -15.044 1.189 1.00 0.00 O ATOM 425 CB LEU A 26 -2.312 -17.754 1.600 1.00 0.00 C ATOM 426 CG LEU A 26 -1.570 -17.026 0.462 1.00 0.00 C ATOM 427 CD1 LEU A 26 -1.013 -15.694 0.927 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.454 -17.901 -0.079 1.00 0.00 C ATOM 0 H LEU A 26 -4.040 -18.852 3.033 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.913 -16.248 2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.572 -18.068 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.755 -18.660 1.186 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.288 -16.829 -0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.496 -15.207 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.829 -15.058 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.313 -15.858 1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.063 -17.376 -0.882 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.252 -18.126 0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.874 -18.830 -0.464 1.00 0.00 H new ATOM 440 N GLN A 27 -5.292 -16.959 0.834 1.00 0.00 N ATOM 441 CA GLN A 27 -6.257 -16.359 -0.073 1.00 0.00 C ATOM 442 C GLN A 27 -7.057 -15.276 0.619 1.00 0.00 C ATOM 443 O GLN A 27 -7.352 -14.244 0.024 1.00 0.00 O ATOM 444 CB GLN A 27 -7.180 -17.412 -0.681 1.00 0.00 C ATOM 445 CG GLN A 27 -6.447 -18.391 -1.574 1.00 0.00 C ATOM 446 CD GLN A 27 -5.754 -17.717 -2.754 1.00 0.00 C ATOM 447 OE1 GLN A 27 -4.699 -18.175 -3.213 1.00 0.00 O ATOM 448 NE2 GLN A 27 -6.343 -16.670 -3.284 1.00 0.00 N ATOM 0 H GLN A 27 -5.432 -17.956 0.999 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.698 -15.898 -0.887 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.676 -17.960 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.960 -16.915 -1.258 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.706 -18.929 -0.983 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.153 -19.131 -1.949 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.212 -16.316 -2.883 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.932 -16.211 -4.097 1.00 0.00 H new ATOM 457 N GLU A 28 -7.387 -15.502 1.874 1.00 0.00 N ATOM 458 CA GLU A 28 -8.102 -14.516 2.667 1.00 0.00 C ATOM 459 C GLU A 28 -7.216 -13.291 2.902 1.00 0.00 C ATOM 460 O GLU A 28 -7.628 -12.150 2.652 1.00 0.00 O ATOM 461 CB GLU A 28 -8.548 -15.130 3.997 1.00 0.00 C ATOM 462 CG GLU A 28 -9.467 -16.331 3.829 1.00 0.00 C ATOM 463 CD GLU A 28 -9.847 -16.974 5.137 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.010 -16.806 5.594 1.00 0.00 O ATOM 465 OE2 GLU A 28 -8.999 -17.653 5.744 1.00 0.00 O ATOM 0 H GLU A 28 -7.171 -16.365 2.372 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.992 -14.198 2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.667 -15.432 4.563 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.060 -14.369 4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.372 -16.018 3.309 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.976 -17.071 3.197 1.00 0.00 H new ATOM 472 N CYS A 29 -5.988 -13.548 3.310 1.00 0.00 N ATOM 473 CA CYS A 29 -5.024 -12.506 3.632 1.00 0.00 C ATOM 474 C CYS A 29 -4.684 -11.653 2.410 1.00 0.00 C ATOM 475 O CYS A 29 -4.811 -10.428 2.451 1.00 0.00 O ATOM 476 CB CYS A 29 -3.762 -13.133 4.214 1.00 0.00 C ATOM 477 SG CYS A 29 -2.567 -11.957 4.956 1.00 0.00 S ATOM 0 H CYS A 29 -5.625 -14.494 3.429 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.474 -11.846 4.373 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.054 -13.856 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.256 -13.689 3.425 1.00 0.00 H new ATOM 482 N GLN A 30 -4.299 -12.293 1.302 1.00 0.00 N ATOM 483 CA GLN A 30 -3.913 -11.539 0.109 1.00 0.00 C ATOM 484 C GLN A 30 -5.102 -10.775 -0.474 1.00 0.00 C ATOM 485 O GLN A 30 -4.933 -9.722 -1.079 1.00 0.00 O ATOM 486 CB GLN A 30 -3.261 -12.418 -0.967 1.00 0.00 C ATOM 487 CG GLN A 30 -4.175 -13.476 -1.550 1.00 0.00 C ATOM 488 CD GLN A 30 -3.579 -14.198 -2.735 1.00 0.00 C ATOM 489 OE1 GLN A 30 -4.296 -14.608 -3.646 1.00 0.00 O ATOM 490 NE2 GLN A 30 -2.284 -14.376 -2.737 1.00 0.00 N ATOM 0 H GLN A 30 -4.247 -13.307 1.207 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.160 -10.821 0.435 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.905 -11.778 -1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.386 -12.907 -0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.417 -14.203 -0.775 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.112 -13.009 -1.853 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.719 -14.022 -1.965 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.838 -14.868 -3.511 1.00 0.00 H new ATOM 499 N GLN A 31 -6.305 -11.297 -0.261 1.00 0.00 N ATOM 500 CA GLN A 31 -7.515 -10.642 -0.716 1.00 0.00 C ATOM 501 C GLN A 31 -7.719 -9.336 0.044 1.00 0.00 C ATOM 502 O GLN A 31 -8.203 -8.348 -0.526 1.00 0.00 O ATOM 503 CB GLN A 31 -8.717 -11.571 -0.555 1.00 0.00 C ATOM 504 CG GLN A 31 -10.049 -11.004 -1.022 1.00 0.00 C ATOM 505 CD GLN A 31 -10.026 -10.561 -2.467 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.300 -11.340 -3.382 1.00 0.00 O ATOM 507 NE2 GLN A 31 -9.721 -9.317 -2.685 1.00 0.00 N ATOM 0 H GLN A 31 -6.463 -12.178 0.228 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.416 -10.407 -1.776 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.520 -12.491 -1.106 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.806 -11.843 0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.825 -11.758 -0.891 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.318 -10.156 -0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.500 -8.701 -1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.703 -8.956 -3.639 1.00 0.00 H new ATOM 516 N ARG A 32 -7.322 -9.324 1.310 1.00 0.00 N ATOM 517 CA ARG A 32 -7.392 -8.113 2.119 1.00 0.00 C ATOM 518 C ARG A 32 -6.481 -7.068 1.493 1.00 0.00 C ATOM 519 O ARG A 32 -6.856 -5.907 1.326 1.00 0.00 O ATOM 520 CB ARG A 32 -6.925 -8.367 3.561 1.00 0.00 C ATOM 521 CG ARG A 32 -7.657 -9.459 4.353 1.00 0.00 C ATOM 522 CD ARG A 32 -9.151 -9.201 4.503 1.00 0.00 C ATOM 523 NE ARG A 32 -9.930 -9.570 3.313 1.00 0.00 N ATOM 524 CZ ARG A 32 -11.055 -8.949 2.910 1.00 0.00 C ATOM 525 NH1 ARG A 32 -11.505 -7.876 3.556 1.00 0.00 N ATOM 526 NH2 ARG A 32 -11.740 -9.422 1.882 1.00 0.00 N ATOM 0 H ARG A 32 -6.949 -10.138 1.799 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.428 -7.776 2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.866 -8.623 3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.013 -7.432 4.114 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.510 -10.418 3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.209 -9.541 5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.524 -9.761 5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.310 -8.144 4.719 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.595 -10.353 2.752 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.997 -7.517 4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.358 -7.413 3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.416 -10.257 1.394 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.592 -8.951 1.577 1.00 0.00 H new ATOM 540 N CYS A 33 -5.297 -7.521 1.100 1.00 0.00 N ATOM 541 CA CYS A 33 -4.293 -6.681 0.462 1.00 0.00 C ATOM 542 C CYS A 33 -4.822 -6.102 -0.848 1.00 0.00 C ATOM 543 O CYS A 33 -4.632 -4.910 -1.129 1.00 0.00 O ATOM 544 CB CYS A 33 -3.036 -7.498 0.189 1.00 0.00 C ATOM 545 SG CYS A 33 -2.391 -8.368 1.641 1.00 0.00 S ATOM 0 H CYS A 33 -5.005 -8.491 1.217 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.056 -5.857 1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.252 -8.227 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.262 -6.836 -0.198 1.00 0.00 H new ATOM 550 N GLN A 34 -5.497 -6.953 -1.636 1.00 0.00 N ATOM 551 CA GLN A 34 -6.098 -6.549 -2.911 1.00 0.00 C ATOM 552 C GLN A 34 -7.106 -5.448 -2.700 1.00 0.00 C ATOM 553 O GLN A 34 -7.157 -4.488 -3.457 1.00 0.00 O ATOM 554 CB GLN A 34 -6.782 -7.740 -3.593 1.00 0.00 C ATOM 555 CG GLN A 34 -5.842 -8.851 -4.028 1.00 0.00 C ATOM 556 CD GLN A 34 -4.930 -8.459 -5.180 1.00 0.00 C ATOM 557 OE1 GLN A 34 -4.572 -7.299 -5.358 1.00 0.00 O ATOM 558 NE2 GLN A 34 -4.541 -9.424 -5.956 1.00 0.00 N ATOM 0 H GLN A 34 -5.640 -7.936 -1.406 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.297 -6.183 -3.553 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.522 -8.156 -2.909 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.323 -7.378 -4.467 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.230 -9.152 -3.177 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.431 -9.720 -4.321 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.857 -10.378 -5.781 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.920 -9.228 -6.741 1.00 0.00 H new ATOM 567 N GLN A 35 -7.899 -5.588 -1.656 1.00 0.00 N ATOM 568 CA GLN A 35 -8.893 -4.599 -1.323 1.00 0.00 C ATOM 569 C GLN A 35 -8.235 -3.273 -0.985 1.00 0.00 C ATOM 570 O GLN A 35 -8.603 -2.262 -1.531 1.00 0.00 O ATOM 571 CB GLN A 35 -9.791 -5.088 -0.195 1.00 0.00 C ATOM 572 CG GLN A 35 -10.691 -6.250 -0.589 1.00 0.00 C ATOM 573 CD GLN A 35 -11.691 -5.871 -1.667 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.784 -5.419 -1.365 1.00 0.00 O ATOM 575 NE2 GLN A 35 -11.339 -6.054 -2.920 1.00 0.00 N ATOM 0 H GLN A 35 -7.870 -6.386 -1.022 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.528 -4.439 -2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.169 -5.391 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.411 -4.260 0.149 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.076 -7.078 -0.943 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.227 -6.605 0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.418 -6.434 -3.141 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.986 -5.816 -3.672 1.00 0.00 H new ATOM 584 N GLU A 36 -7.225 -3.309 -0.135 1.00 0.00 N ATOM 585 CA GLU A 36 -6.457 -2.113 0.240 1.00 0.00 C ATOM 586 C GLU A 36 -5.857 -1.429 -0.999 1.00 0.00 C ATOM 587 O GLU A 36 -5.947 -0.203 -1.160 1.00 0.00 O ATOM 588 CB GLU A 36 -5.365 -2.522 1.204 1.00 0.00 C ATOM 589 CG GLU A 36 -5.893 -3.020 2.542 1.00 0.00 C ATOM 590 CD GLU A 36 -6.491 -1.927 3.404 1.00 0.00 C ATOM 591 OE1 GLU A 36 -7.595 -1.416 3.099 1.00 0.00 O ATOM 592 OE2 GLU A 36 -5.882 -1.575 4.430 1.00 0.00 O ATOM 0 H GLU A 36 -6.906 -4.164 0.321 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.121 -1.393 0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.761 -3.306 0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.706 -1.671 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.649 -3.784 2.363 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.080 -3.498 3.089 1.00 0.00 H new ATOM 599 N TYR A 37 -5.276 -2.242 -1.859 1.00 0.00 N ATOM 600 CA TYR A 37 -4.734 -1.816 -3.152 1.00 0.00 C ATOM 601 C TYR A 37 -5.785 -1.027 -3.952 1.00 0.00 C ATOM 602 O TYR A 37 -5.525 0.082 -4.433 1.00 0.00 O ATOM 603 CB TYR A 37 -4.271 -3.066 -3.943 1.00 0.00 C ATOM 604 CG TYR A 37 -3.974 -2.818 -5.404 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.825 -2.170 -5.799 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.867 -3.225 -6.386 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.566 -1.921 -7.125 1.00 0.00 C ATOM 608 CE2 TYR A 37 -4.615 -2.990 -7.713 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.464 -2.335 -8.080 1.00 0.00 C ATOM 610 OH TYR A 37 -3.228 -2.068 -9.413 1.00 0.00 O ATOM 0 H TYR A 37 -5.161 -3.240 -1.683 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.882 -1.156 -2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.376 -3.468 -3.468 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.043 -3.832 -3.869 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.113 -1.851 -5.052 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.775 -3.735 -6.100 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.663 -1.404 -7.415 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.317 -3.318 -8.466 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.960 -2.431 -9.954 1.00 0.00 H new