USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 126 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -67:sc= 0.331 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -33:sc= 0.192 USER MOD Single : A 20 SER OG : rot 180:sc=-0.00133 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.158 3.301 -1.926 1.00 0.00 N ATOM 52 CA CYS A 4 1.997 2.384 -1.567 1.00 0.00 C ATOM 53 C CYS A 4 1.971 0.981 -2.278 1.00 0.00 C ATOM 54 O CYS A 4 1.477 0.020 -1.682 1.00 0.00 O ATOM 55 CB CYS A 4 0.677 3.134 -1.930 1.00 0.00 C ATOM 56 SG CYS A 4 -0.667 2.359 -1.011 1.00 0.00 S ATOM 0 HA CYS A 4 2.112 2.164 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.755 4.191 -1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.488 3.079 -3.002 1.00 0.00 H new ATOM 61 N CYS A 5 2.430 0.921 -3.550 1.00 0.00 N ATOM 62 CA CYS A 5 2.135 -0.254 -4.486 1.00 0.00 C ATOM 63 C CYS A 5 3.219 -1.317 -4.821 1.00 0.00 C ATOM 64 O CYS A 5 2.964 -2.286 -5.547 1.00 0.00 O ATOM 65 CB CYS A 5 1.625 0.391 -5.795 1.00 0.00 C ATOM 66 SG CYS A 5 0.490 -0.689 -6.698 1.00 0.00 S ATOM 0 H CYS A 5 3.003 1.651 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 5 1.438 -0.877 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.122 1.330 -5.563 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.475 0.634 -6.432 1.00 0.00 H new ATOM 71 N LEU A 6 4.383 -1.095 -4.251 1.00 0.00 N ATOM 72 CA LEU A 6 5.658 -1.763 -4.612 1.00 0.00 C ATOM 73 C LEU A 6 5.863 -3.040 -3.741 1.00 0.00 C ATOM 74 O LEU A 6 5.431 -3.125 -2.586 1.00 0.00 O ATOM 75 CB LEU A 6 6.777 -0.689 -4.430 1.00 0.00 C ATOM 76 CG LEU A 6 8.293 -0.891 -4.774 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.593 -1.199 -6.265 1.00 0.00 C ATOM 78 CD2 LEU A 6 9.128 0.332 -4.319 1.00 0.00 C ATOM 0 H LEU A 6 4.494 -0.422 -3.492 1.00 0.00 H new ATOM 0 HA LEU A 6 5.671 -2.121 -5.642 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.454 0.178 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.746 -0.402 -3.379 1.00 0.00 H new ATOM 0 HG LEU A 6 8.584 -1.783 -4.219 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.667 -1.322 -6.402 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.082 -2.117 -6.557 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.240 -0.375 -6.885 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.177 0.170 -4.568 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.769 1.227 -4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.027 0.461 -3.241 1.00 0.00 H new ATOM 90 N TYR A 7 6.572 -4.027 -4.340 1.00 0.00 N ATOM 91 CA TYR A 7 6.885 -5.417 -3.811 1.00 0.00 C ATOM 92 C TYR A 7 5.719 -6.440 -3.640 1.00 0.00 C ATOM 93 O TYR A 7 5.955 -7.633 -3.409 1.00 0.00 O ATOM 94 CB TYR A 7 7.780 -5.384 -2.567 1.00 0.00 C ATOM 95 CG TYR A 7 9.264 -5.000 -2.782 1.00 0.00 C ATOM 96 CD1 TYR A 7 10.202 -5.955 -3.165 1.00 0.00 C ATOM 97 CD2 TYR A 7 9.686 -3.694 -2.564 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.527 -5.604 -3.336 1.00 0.00 C ATOM 99 CE2 TYR A 7 11.013 -3.351 -2.737 1.00 0.00 C ATOM 100 CZ TYR A 7 11.932 -4.303 -3.123 1.00 0.00 C ATOM 101 OH TYR A 7 13.247 -3.958 -3.292 1.00 0.00 O ATOM 0 H TYR A 7 6.976 -3.885 -5.266 1.00 0.00 H new ATOM 0 HA TYR A 7 7.431 -5.832 -4.658 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.347 -4.680 -1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.749 -6.368 -2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.892 -6.976 -3.329 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.973 -2.943 -2.258 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.247 -6.350 -3.637 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.332 -2.333 -2.569 1.00 0.00 H new ATOM 0 HH TYR A 7 13.362 -3.003 -3.103 1.00 0.00 H new ATOM 111 N GLY A 8 4.510 -5.935 -3.794 1.00 0.00 N ATOM 112 CA GLY A 8 3.239 -6.647 -3.591 1.00 0.00 C ATOM 113 C GLY A 8 2.824 -7.029 -2.140 1.00 0.00 C ATOM 114 O GLY A 8 1.962 -7.907 -2.027 1.00 0.00 O ATOM 0 H GLY A 8 4.368 -4.966 -4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.444 -6.032 -4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.276 -7.565 -4.178 1.00 0.00 H new ATOM 118 N LYS A 9 3.398 -6.408 -1.077 1.00 0.00 N ATOM 119 CA LYS A 9 2.988 -6.667 0.342 1.00 0.00 C ATOM 120 C LYS A 9 2.114 -5.427 0.724 1.00 0.00 C ATOM 121 O LYS A 9 2.606 -4.294 0.625 1.00 0.00 O ATOM 122 CB LYS A 9 4.260 -6.801 1.226 1.00 0.00 C ATOM 123 CG LYS A 9 4.027 -7.314 2.674 1.00 0.00 C ATOM 124 CD LYS A 9 5.312 -7.423 3.521 1.00 0.00 C ATOM 125 CE LYS A 9 5.061 -7.932 4.949 1.00 0.00 C ATOM 126 NZ LYS A 9 6.327 -8.009 5.694 1.00 0.00 N ATOM 0 H LYS A 9 4.148 -5.722 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 9 2.428 -7.591 0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.955 -7.477 0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.746 -5.827 1.280 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.330 -6.644 3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.551 -8.294 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.011 -8.094 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.789 -6.444 3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.369 -7.266 5.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.591 -8.915 4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.142 -8.354 6.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.975 -8.663 5.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.760 -7.064 5.742 1.00 0.00 H new ATOM 140 N CYS A 10 0.859 -5.642 1.186 1.00 0.00 N ATOM 141 CA CYS A 10 -0.166 -4.571 1.264 1.00 0.00 C ATOM 142 C CYS A 10 0.136 -3.518 2.385 1.00 0.00 C ATOM 143 O CYS A 10 0.125 -3.866 3.573 1.00 0.00 O ATOM 144 CB CYS A 10 -1.522 -5.270 1.493 1.00 0.00 C ATOM 145 SG CYS A 10 -2.846 -4.053 1.504 1.00 0.00 S ATOM 0 H CYS A 10 0.530 -6.551 1.512 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.171 -3.997 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.699 -6.005 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.506 -5.811 2.439 1.00 0.00 H new ATOM 150 N ARG A 11 0.348 -2.247 1.981 1.00 0.00 N ATOM 151 CA ARG A 11 0.353 -1.083 2.856 1.00 0.00 C ATOM 152 C ARG A 11 -0.822 -0.179 2.411 1.00 0.00 C ATOM 153 O ARG A 11 -0.921 0.234 1.249 1.00 0.00 O ATOM 154 CB ARG A 11 1.705 -0.359 2.729 1.00 0.00 C ATOM 155 CG ARG A 11 2.331 0.127 1.371 1.00 0.00 C ATOM 156 CD ARG A 11 3.254 -0.876 0.648 1.00 0.00 C ATOM 157 NE ARG A 11 4.483 -1.025 1.462 1.00 0.00 N ATOM 158 CZ ARG A 11 5.414 -2.007 1.369 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.570 -2.843 0.333 1.00 0.00 N ATOM 160 NH2 ARG A 11 6.251 -2.140 2.381 1.00 0.00 N ATOM 0 H ARG A 11 0.525 -2.009 1.005 1.00 0.00 H new ATOM 0 HA ARG A 11 0.228 -1.358 3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.635 0.525 3.362 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.444 -1.018 3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.518 0.393 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.898 1.038 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.755 -1.838 0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.499 -0.518 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 11 4.647 -0.310 2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.956 -2.770 -0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.303 -3.552 0.356 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.180 -1.519 3.187 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.969 -2.864 2.357 1.00 0.00 H new ATOM 174 N ARG A 12 -1.636 0.148 3.401 1.00 0.00 N ATOM 175 CA ARG A 12 -2.536 1.308 3.444 1.00 0.00 C ATOM 176 C ARG A 12 -1.917 2.307 4.475 1.00 0.00 C ATOM 177 O ARG A 12 -2.238 2.232 5.667 1.00 0.00 O ATOM 178 CB ARG A 12 -4.017 0.823 3.624 1.00 0.00 C ATOM 179 CG ARG A 12 -4.476 0.276 4.995 1.00 0.00 C ATOM 180 CD ARG A 12 -5.899 -0.308 5.090 1.00 0.00 C ATOM 181 NE ARG A 12 -6.006 -1.692 4.541 1.00 0.00 N ATOM 182 CZ ARG A 12 -6.407 -2.037 3.290 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.780 -1.191 2.319 1.00 0.00 N ATOM 184 NH2 ARG A 12 -6.431 -3.325 3.003 1.00 0.00 N ATOM 0 H ARG A 12 -1.696 -0.416 4.249 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.616 1.879 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.668 1.660 3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.198 0.044 2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.773 -0.500 5.299 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.395 1.083 5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.213 -0.313 6.134 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.588 0.343 4.553 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.753 -2.455 5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.778 -0.185 2.490 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.065 -1.553 1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.156 -4.010 3.707 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.725 -3.636 2.077 1.00 0.00 H new ATOM 198 N TYR A 13 -0.990 3.179 4.016 1.00 0.00 N ATOM 199 CA TYR A 13 -0.055 3.923 4.896 1.00 0.00 C ATOM 200 C TYR A 13 0.004 5.489 4.692 1.00 0.00 C ATOM 201 O TYR A 13 -0.506 5.888 3.643 1.00 0.00 O ATOM 202 CB TYR A 13 1.419 3.342 4.623 1.00 0.00 C ATOM 203 CG TYR A 13 2.137 3.422 3.226 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.554 4.038 2.127 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.507 3.160 3.158 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.306 4.541 1.101 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.270 3.665 2.122 1.00 0.00 C ATOM 208 CZ TYR A 13 3.666 4.436 1.146 1.00 0.00 C ATOM 209 OH TYR A 13 4.361 5.181 0.239 1.00 0.00 O ATOM 0 H TYR A 13 -0.868 3.388 3.025 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.424 3.777 5.911 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.080 3.834 5.337 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.388 2.286 4.892 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.478 4.122 2.081 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.975 2.557 3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.826 5.019 0.260 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.329 3.459 2.075 1.00 0.00 H new ATOM 0 HH TYR A 13 4.188 4.842 -0.664 1.00 0.00 H new ATOM 234 N GLY A 15 -0.237 8.570 3.445 1.00 0.00 N ATOM 235 CA GLY A 15 -0.752 9.216 2.220 1.00 0.00 C ATOM 236 C GLY A 15 -0.650 8.452 0.879 1.00 0.00 C ATOM 237 O GLY A 15 -0.212 8.998 -0.137 1.00 0.00 O ATOM 0 HA2 GLY A 15 -1.803 9.451 2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.228 10.164 2.101 1.00 0.00 H new ATOM 241 N CYS A 16 -1.159 7.227 0.936 1.00 0.00 N ATOM 242 CA CYS A 16 -1.630 6.415 -0.228 1.00 0.00 C ATOM 243 C CYS A 16 -3.089 6.728 -0.651 1.00 0.00 C ATOM 244 O CYS A 16 -3.408 6.552 -1.823 1.00 0.00 O ATOM 245 CB CYS A 16 -1.481 4.977 0.331 1.00 0.00 C ATOM 246 SG CYS A 16 -2.119 3.712 -0.770 1.00 0.00 S ATOM 0 H CYS A 16 -1.268 6.733 1.822 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.070 6.608 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.427 4.779 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.001 4.911 1.287 1.00 0.00 H new ATOM 251 N SER A 17 -3.985 7.132 0.267 1.00 0.00 N ATOM 252 CA SER A 17 -5.090 6.227 0.702 1.00 0.00 C ATOM 253 C SER A 17 -6.341 6.073 -0.210 1.00 0.00 C ATOM 254 O SER A 17 -7.259 5.295 0.079 1.00 0.00 O ATOM 255 CB SER A 17 -5.530 6.672 2.111 1.00 0.00 C ATOM 256 OG SER A 17 -6.087 7.979 2.069 1.00 0.00 O ATOM 0 H SER A 17 -3.978 8.048 0.716 1.00 0.00 H new ATOM 0 HA SER A 17 -4.652 5.230 0.656 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.264 5.970 2.508 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.675 6.656 2.787 1.00 0.00 H new ATOM 0 HG SER A 17 -6.363 8.246 2.971 1.00 0.00 H new ATOM 262 N SER A 18 -6.257 6.734 -1.363 1.00 0.00 N ATOM 263 CA SER A 18 -6.914 6.307 -2.635 1.00 0.00 C ATOM 264 C SER A 18 -6.416 4.934 -3.206 1.00 0.00 C ATOM 265 O SER A 18 -7.254 4.134 -3.636 1.00 0.00 O ATOM 266 CB SER A 18 -6.702 7.438 -3.670 1.00 0.00 C ATOM 267 OG SER A 18 -5.348 7.483 -4.104 1.00 0.00 O ATOM 0 H SER A 18 -5.725 7.599 -1.460 1.00 0.00 H new ATOM 0 HA SER A 18 -7.970 6.141 -2.421 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.357 7.280 -4.527 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.979 8.396 -3.229 1.00 0.00 H new ATOM 0 HG SER A 18 -4.759 7.221 -3.366 1.00 0.00 H new ATOM 273 N ALA A 19 -5.072 4.704 -3.178 1.00 0.00 N ATOM 274 CA ALA A 19 -4.423 3.566 -3.864 1.00 0.00 C ATOM 275 C ALA A 19 -4.618 2.277 -3.018 1.00 0.00 C ATOM 276 O ALA A 19 -3.788 1.870 -2.192 1.00 0.00 O ATOM 277 CB ALA A 19 -2.934 3.840 -4.129 1.00 0.00 C ATOM 0 H ALA A 19 -4.417 5.305 -2.679 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.894 3.428 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.490 2.982 -4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.833 4.724 -4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.421 4.009 -3.182 1.00 0.00 H new ATOM 283 N SER A 20 -5.770 1.638 -3.284 1.00 0.00 N ATOM 284 CA SER A 20 -6.074 0.213 -2.934 1.00 0.00 C ATOM 285 C SER A 20 -4.851 -0.769 -2.953 1.00 0.00 C ATOM 286 O SER A 20 -4.489 -1.347 -1.927 1.00 0.00 O ATOM 287 CB SER A 20 -7.175 -0.252 -3.933 1.00 0.00 C ATOM 288 OG SER A 20 -6.790 -0.079 -5.293 1.00 0.00 O ATOM 0 H SER A 20 -6.545 2.098 -3.761 1.00 0.00 H new ATOM 0 HA SER A 20 -6.397 0.182 -1.894 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.402 -1.303 -3.754 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.091 0.308 -3.745 1.00 0.00 H new ATOM 0 HG SER A 20 -7.513 -0.387 -5.879 1.00 0.00 H new ATOM 294 N CYS A 21 -4.256 -0.884 -4.159 1.00 0.00 N ATOM 295 CA CYS A 21 -3.169 -1.849 -4.592 1.00 0.00 C ATOM 296 C CYS A 21 -2.924 -3.167 -3.766 1.00 0.00 C ATOM 297 O CYS A 21 -1.791 -3.638 -3.596 1.00 0.00 O ATOM 298 CB CYS A 21 -1.934 -0.942 -4.769 1.00 0.00 C ATOM 299 SG CYS A 21 -0.569 -1.875 -5.483 1.00 0.00 S ATOM 0 H CYS A 21 -4.527 -0.270 -4.927 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.483 -2.357 -5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.183 -0.099 -5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.636 -0.530 -3.805 1.00 0.00 H new ATOM 304 N CYS A 22 -4.053 -3.781 -3.344 1.00 0.00 N ATOM 305 CA CYS A 22 -4.096 -5.010 -2.533 1.00 0.00 C ATOM 306 C CYS A 22 -4.955 -6.039 -3.343 1.00 0.00 C ATOM 307 O CYS A 22 -4.355 -6.849 -4.052 1.00 0.00 O ATOM 308 CB CYS A 22 -4.433 -4.564 -1.080 1.00 0.00 C ATOM 309 SG CYS A 22 -3.130 -3.522 -0.395 1.00 0.00 S ATOM 0 H CYS A 22 -4.982 -3.422 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.185 -5.584 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.377 -4.020 -1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.568 -5.443 -0.450 1.00 0.00 H new ATOM 314 N GLN A 23 -6.309 -5.978 -3.376 1.00 0.00 N ATOM 315 CA GLN A 23 -7.201 -6.046 -4.576 1.00 0.00 C ATOM 316 C GLN A 23 -6.548 -6.336 -5.975 1.00 0.00 C ATOM 317 O GLN A 23 -5.451 -5.827 -6.227 1.00 0.00 O ATOM 318 CB GLN A 23 -7.960 -4.678 -4.654 1.00 0.00 C ATOM 319 CG GLN A 23 -8.641 -4.019 -3.419 1.00 0.00 C ATOM 320 CD GLN A 23 -9.893 -4.742 -2.901 1.00 0.00 C ATOM 321 OE1 GLN A 23 -9.801 -5.657 -2.084 1.00 0.00 O ATOM 322 NE2 GLN A 23 -11.075 -4.353 -3.356 1.00 0.00 N ATOM 0 H GLN A 23 -6.848 -5.874 -2.516 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.829 -6.921 -4.411 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.247 -3.950 -5.041 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.736 -4.797 -5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.913 -3.962 -2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.912 -2.995 -3.677 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.136 -3.593 -4.033 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.924 -4.814 -3.029 1.00 0.00 H new