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 -70:sc= 0.312 USER MOD Single : A 17 SER OG : rot -32:sc= 0.69 USER MOD Single : A 18 SER OG : rot -34:sc= 0.304 USER MOD Single : A 20 SER OG : rot 180:sc= -0.269 USER MOD Single : A 23 GLN : amide:sc= -0.0226 K(o=-0.023,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 2.959 3.160 -1.857 1.00 0.00 N ATOM 52 CA CYS A 4 1.738 2.417 -1.337 1.00 0.00 C ATOM 53 C CYS A 4 1.593 0.936 -1.819 1.00 0.00 C ATOM 54 O CYS A 4 0.954 0.146 -1.115 1.00 0.00 O ATOM 55 CB CYS A 4 0.471 3.189 -1.806 1.00 0.00 C ATOM 56 SG CYS A 4 -0.916 2.583 -0.818 1.00 0.00 S ATOM 0 HA CYS A 4 1.857 2.374 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.601 4.263 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.289 3.023 -2.868 1.00 0.00 H new ATOM 61 N CYS A 5 2.131 0.610 -3.013 1.00 0.00 N ATOM 62 CA CYS A 5 2.143 -0.805 -3.529 1.00 0.00 C ATOM 63 C CYS A 5 3.616 -1.340 -3.639 1.00 0.00 C ATOM 64 O CYS A 5 4.589 -0.577 -3.693 1.00 0.00 O ATOM 65 CB CYS A 5 1.442 -0.837 -4.908 1.00 0.00 C ATOM 66 SG CYS A 5 0.372 -2.273 -5.047 1.00 0.00 S ATOM 0 H CYS A 5 2.562 1.287 -3.643 1.00 0.00 H new ATOM 0 HA CYS A 5 1.608 -1.454 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.857 0.073 -5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.190 -0.857 -5.701 1.00 0.00 H new ATOM 71 N LEU A 6 3.727 -2.685 -3.717 1.00 0.00 N ATOM 72 CA LEU A 6 4.942 -3.490 -3.829 1.00 0.00 C ATOM 73 C LEU A 6 4.560 -4.603 -4.878 1.00 0.00 C ATOM 74 O LEU A 6 3.397 -4.812 -5.257 1.00 0.00 O ATOM 75 CB LEU A 6 5.180 -3.995 -2.358 1.00 0.00 C ATOM 76 CG LEU A 6 6.593 -3.973 -1.716 1.00 0.00 C ATOM 77 CD1 LEU A 6 6.978 -2.635 -1.047 1.00 0.00 C ATOM 78 CD2 LEU A 6 6.843 -5.200 -0.836 1.00 0.00 C ATOM 0 H LEU A 6 2.895 -3.274 -3.701 1.00 0.00 H new ATOM 0 HA LEU A 6 5.861 -3.016 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.528 -3.408 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.828 -5.026 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 6 7.291 -4.044 -2.550 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.981 -2.714 -0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.958 -1.838 -1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.268 -2.408 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.844 -5.143 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.106 -5.229 -0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.758 -6.104 -1.439 1.00 0.00 H new ATOM 90 N TYR A 7 5.573 -5.396 -5.248 1.00 0.00 N ATOM 91 CA TYR A 7 5.458 -6.685 -5.996 1.00 0.00 C ATOM 92 C TYR A 7 4.565 -7.818 -5.379 1.00 0.00 C ATOM 93 O TYR A 7 4.160 -8.753 -6.079 1.00 0.00 O ATOM 94 CB TYR A 7 6.822 -7.285 -6.442 1.00 0.00 C ATOM 95 CG TYR A 7 8.024 -6.340 -6.696 1.00 0.00 C ATOM 96 CD1 TYR A 7 8.170 -5.678 -7.906 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.905 -6.055 -5.657 1.00 0.00 C ATOM 98 CE1 TYR A 7 9.184 -4.755 -8.072 1.00 0.00 C ATOM 99 CE2 TYR A 7 9.916 -5.133 -5.830 1.00 0.00 C ATOM 100 CZ TYR A 7 10.057 -4.483 -7.038 1.00 0.00 C ATOM 101 OH TYR A 7 11.052 -3.557 -7.206 1.00 0.00 O ATOM 0 H TYR A 7 6.542 -5.160 -5.032 1.00 0.00 H new ATOM 0 HA TYR A 7 4.906 -6.333 -6.867 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.127 -8.004 -5.682 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.648 -7.846 -7.360 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.490 -5.884 -8.719 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.796 -6.560 -4.708 1.00 0.00 H new ATOM 0 HE1 TYR A 7 9.294 -4.243 -9.016 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.597 -4.920 -5.019 1.00 0.00 H new ATOM 0 HH TYR A 7 11.576 -3.486 -6.381 1.00 0.00 H new ATOM 111 N GLY A 8 4.344 -7.694 -4.068 1.00 0.00 N ATOM 112 CA GLY A 8 4.035 -8.802 -3.158 1.00 0.00 C ATOM 113 C GLY A 8 3.100 -8.535 -1.942 1.00 0.00 C ATOM 114 O GLY A 8 2.269 -9.421 -1.708 1.00 0.00 O ATOM 0 H GLY A 8 4.376 -6.791 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.587 -9.600 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.979 -9.184 -2.771 1.00 0.00 H new ATOM 118 N LYS A 9 3.229 -7.436 -1.137 1.00 0.00 N ATOM 119 CA LYS A 9 2.506 -7.305 0.186 1.00 0.00 C ATOM 120 C LYS A 9 2.061 -5.804 0.368 1.00 0.00 C ATOM 121 O LYS A 9 2.731 -4.879 -0.112 1.00 0.00 O ATOM 122 CB LYS A 9 3.451 -7.774 1.356 1.00 0.00 C ATOM 123 CG LYS A 9 2.787 -8.054 2.742 1.00 0.00 C ATOM 124 CD LYS A 9 2.219 -9.479 2.944 1.00 0.00 C ATOM 125 CE LYS A 9 1.602 -9.713 4.330 1.00 0.00 C ATOM 126 NZ LYS A 9 1.089 -11.088 4.435 1.00 0.00 N ATOM 0 H LYS A 9 3.816 -6.635 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 9 1.619 -7.938 0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.960 -8.683 1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.218 -7.012 1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.525 -7.864 3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.978 -7.338 2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.462 -9.669 2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.018 -10.204 2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.350 -9.537 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.794 -9.002 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.674 -11.233 5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.361 -11.243 3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.869 -11.761 4.293 1.00 0.00 H new ATOM 140 N CYS A 10 0.963 -5.601 1.129 1.00 0.00 N ATOM 141 CA CYS A 10 0.191 -4.383 1.166 1.00 0.00 C ATOM 142 C CYS A 10 0.634 -3.352 2.232 1.00 0.00 C ATOM 143 O CYS A 10 0.910 -3.735 3.375 1.00 0.00 O ATOM 144 CB CYS A 10 -1.161 -5.017 1.532 1.00 0.00 C ATOM 145 SG CYS A 10 -1.830 -6.301 0.427 1.00 0.00 S ATOM 0 H CYS A 10 0.593 -6.321 1.750 1.00 0.00 H new ATOM 0 HA CYS A 10 0.250 -3.786 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.068 -5.449 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.898 -4.217 1.599 1.00 0.00 H new ATOM 150 N ARG A 11 0.621 -2.057 1.853 1.00 0.00 N ATOM 151 CA ARG A 11 0.578 -0.916 2.765 1.00 0.00 C ATOM 152 C ARG A 11 -0.519 0.035 2.228 1.00 0.00 C ATOM 153 O ARG A 11 -0.500 0.470 1.072 1.00 0.00 O ATOM 154 CB ARG A 11 1.938 -0.196 2.819 1.00 0.00 C ATOM 155 CG ARG A 11 2.820 0.171 1.576 1.00 0.00 C ATOM 156 CD ARG A 11 3.699 -0.970 1.006 1.00 0.00 C ATOM 157 NE ARG A 11 4.724 -1.237 2.045 1.00 0.00 N ATOM 158 CZ ARG A 11 5.160 -2.446 2.479 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.046 -3.604 1.818 1.00 0.00 N ATOM 160 NH2 ARG A 11 5.757 -2.482 3.656 1.00 0.00 N ATOM 0 H ARG A 11 0.641 -1.778 0.872 1.00 0.00 H new ATOM 0 HA ARG A 11 0.357 -1.243 3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.757 0.742 3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.572 -0.805 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.164 0.528 0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.470 1.002 1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.104 -1.860 0.804 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.162 -0.676 0.064 1.00 0.00 H new ATOM 0 HE ARG A 11 5.149 -0.419 2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.598 -3.626 0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.407 -4.464 2.230 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.873 -1.624 4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.102 -3.368 4.026 1.00 0.00 H new ATOM 174 N ARG A 12 -1.419 0.363 3.147 1.00 0.00 N ATOM 175 CA ARG A 12 -2.368 1.484 3.098 1.00 0.00 C ATOM 176 C ARG A 12 -1.908 2.506 4.192 1.00 0.00 C ATOM 177 O ARG A 12 -2.354 2.419 5.341 1.00 0.00 O ATOM 178 CB ARG A 12 -3.838 0.933 3.123 1.00 0.00 C ATOM 179 CG ARG A 12 -4.412 0.367 4.443 1.00 0.00 C ATOM 180 CD ARG A 12 -5.795 -0.313 4.385 1.00 0.00 C ATOM 181 NE ARG A 12 -5.734 -1.714 3.875 1.00 0.00 N ATOM 182 CZ ARG A 12 -5.944 -2.120 2.595 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.270 -1.333 1.560 1.00 0.00 N ATOM 184 NH2 ARG A 12 -5.813 -3.410 2.350 1.00 0.00 N ATOM 0 H ARG A 12 -1.517 -0.179 4.006 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.372 2.056 2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.496 1.740 2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.906 0.146 2.372 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.698 -0.356 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.469 1.184 5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.236 -0.314 5.382 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.455 0.272 3.745 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.512 -2.440 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.382 -0.329 1.698 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.406 -1.739 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.565 -4.050 3.105 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.960 -3.767 1.406 1.00 0.00 H new ATOM 198 N TYR A 13 -0.970 3.410 3.834 1.00 0.00 N ATOM 199 CA TYR A 13 -0.120 4.148 4.807 1.00 0.00 C ATOM 200 C TYR A 13 -0.112 5.730 4.685 1.00 0.00 C ATOM 201 O TYR A 13 -0.684 6.175 3.688 1.00 0.00 O ATOM 202 CB TYR A 13 1.390 3.638 4.573 1.00 0.00 C ATOM 203 CG TYR A 13 2.133 3.761 3.198 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.600 4.454 2.117 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.471 3.376 3.122 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.373 4.825 1.053 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.255 3.755 2.048 1.00 0.00 C ATOM 208 CZ TYR A 13 3.711 4.550 1.055 1.00 0.00 C ATOM 209 OH TYR A 13 4.442 5.122 0.055 1.00 0.00 O ATOM 0 H TYR A 13 -0.777 3.652 2.862 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.537 3.941 5.792 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.008 4.157 5.305 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.403 2.581 4.837 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.550 4.705 2.118 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.900 2.775 3.911 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.927 5.335 0.212 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.284 3.433 1.985 1.00 0.00 H new ATOM 0 HH TYR A 13 4.211 4.702 -0.800 1.00 0.00 H new ATOM 234 N GLY A 15 -0.164 8.837 3.424 1.00 0.00 N ATOM 235 CA GLY A 15 -0.629 9.508 2.195 1.00 0.00 C ATOM 236 C GLY A 15 -0.637 8.701 0.877 1.00 0.00 C ATOM 237 O GLY A 15 -0.118 9.144 -0.151 1.00 0.00 O ATOM 0 HA2 GLY A 15 -1.644 9.863 2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.006 10.389 2.041 1.00 0.00 H new ATOM 241 N CYS A 16 -1.321 7.568 0.970 1.00 0.00 N ATOM 242 CA CYS A 16 -1.806 6.727 -0.162 1.00 0.00 C ATOM 243 C CYS A 16 -3.304 6.962 -0.500 1.00 0.00 C ATOM 244 O CYS A 16 -3.675 6.767 -1.654 1.00 0.00 O ATOM 245 CB CYS A 16 -1.548 5.298 0.376 1.00 0.00 C ATOM 246 SG CYS A 16 -2.271 4.025 -0.665 1.00 0.00 S ATOM 0 H CYS A 16 -1.575 7.174 1.876 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.305 6.947 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.474 5.132 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.957 5.214 1.383 1.00 0.00 H new ATOM 251 N SER A 17 -4.177 7.287 0.474 1.00 0.00 N ATOM 252 CA SER A 17 -5.171 6.286 0.975 1.00 0.00 C ATOM 253 C SER A 17 -6.453 6.026 0.128 1.00 0.00 C ATOM 254 O SER A 17 -7.307 5.206 0.490 1.00 0.00 O ATOM 255 CB SER A 17 -5.540 6.694 2.420 1.00 0.00 C ATOM 256 OG SER A 17 -6.432 5.752 3.008 1.00 0.00 O ATOM 0 H SER A 17 -4.225 8.201 0.924 1.00 0.00 H new ATOM 0 HA SER A 17 -4.670 5.321 0.904 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.635 6.767 3.023 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.001 7.682 2.416 1.00 0.00 H new ATOM 0 HG SER A 17 -7.007 5.368 2.313 1.00 0.00 H new ATOM 262 N SER A 18 -6.466 6.644 -1.050 1.00 0.00 N ATOM 263 CA SER A 18 -7.131 6.117 -2.277 1.00 0.00 C ATOM 264 C SER A 18 -6.539 4.774 -2.827 1.00 0.00 C ATOM 265 O SER A 18 -7.332 3.894 -3.179 1.00 0.00 O ATOM 266 CB SER A 18 -7.059 7.228 -3.353 1.00 0.00 C ATOM 267 OG SER A 18 -5.735 7.369 -3.854 1.00 0.00 O ATOM 0 H SER A 18 -6.010 7.544 -1.200 1.00 0.00 H new ATOM 0 HA SER A 18 -8.158 5.864 -2.013 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.738 6.990 -4.172 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.393 8.174 -2.927 1.00 0.00 H new ATOM 0 HG SER A 18 -5.093 7.191 -3.136 1.00 0.00 H new ATOM 273 N ALA A 19 -5.180 4.657 -2.896 1.00 0.00 N ATOM 274 CA ALA A 19 -4.509 3.607 -3.703 1.00 0.00 C ATOM 275 C ALA A 19 -4.532 2.243 -2.956 1.00 0.00 C ATOM 276 O ALA A 19 -3.615 1.857 -2.216 1.00 0.00 O ATOM 277 CB ALA A 19 -3.067 3.984 -4.070 1.00 0.00 C ATOM 0 H ALA A 19 -4.536 5.276 -2.403 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.069 3.517 -4.634 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.621 3.183 -4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.069 4.906 -4.652 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.486 4.131 -3.159 1.00 0.00 H new ATOM 283 N SER A 20 -5.636 1.514 -3.207 1.00 0.00 N ATOM 284 CA SER A 20 -5.791 0.063 -2.816 1.00 0.00 C ATOM 285 C SER A 20 -4.550 -0.810 -3.218 1.00 0.00 C ATOM 286 O SER A 20 -3.867 -1.358 -2.352 1.00 0.00 O ATOM 287 CB SER A 20 -7.157 -0.567 -3.311 1.00 0.00 C ATOM 288 OG SER A 20 -7.023 -1.697 -4.168 1.00 0.00 O ATOM 0 H SER A 20 -6.454 1.894 -3.684 1.00 0.00 H new ATOM 0 HA SER A 20 -5.831 0.054 -1.727 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.742 -0.859 -2.439 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.726 0.202 -3.834 1.00 0.00 H new ATOM 0 HG SER A 20 -7.912 -2.021 -4.423 1.00 0.00 H new ATOM 294 N CYS A 21 -4.329 -0.908 -4.547 1.00 0.00 N ATOM 295 CA CYS A 21 -3.469 -1.910 -5.293 1.00 0.00 C ATOM 296 C CYS A 21 -3.077 -3.271 -4.596 1.00 0.00 C ATOM 297 O CYS A 21 -2.007 -3.841 -4.843 1.00 0.00 O ATOM 298 CB CYS A 21 -2.330 -1.009 -5.831 1.00 0.00 C ATOM 299 SG CYS A 21 -0.926 -1.908 -6.521 1.00 0.00 S ATOM 0 H CYS A 21 -4.769 -0.251 -5.192 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.027 -2.420 -6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.737 -0.351 -6.599 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.975 -0.372 -5.021 1.00 0.00 H new ATOM 304 N CYS A 22 -4.013 -3.809 -3.771 1.00 0.00 N ATOM 305 CA CYS A 22 -3.779 -4.993 -2.897 1.00 0.00 C ATOM 306 C CYS A 22 -5.038 -5.892 -3.088 1.00 0.00 C ATOM 307 O CYS A 22 -5.074 -6.671 -4.042 1.00 0.00 O ATOM 308 CB CYS A 22 -3.343 -4.471 -1.481 1.00 0.00 C ATOM 309 SG CYS A 22 -3.630 -5.699 -0.202 1.00 0.00 S ATOM 0 H CYS A 22 -4.958 -3.432 -3.692 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.948 -5.659 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.286 -4.206 -1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.895 -3.562 -1.243 1.00 0.00 H new ATOM 314 N GLN A 23 -6.082 -5.739 -2.250 1.00 0.00 N ATOM 315 CA GLN A 23 -7.541 -5.772 -2.553 1.00 0.00 C ATOM 316 C GLN A 23 -7.997 -6.164 -4.003 1.00 0.00 C ATOM 317 O GLN A 23 -7.331 -5.750 -4.958 1.00 0.00 O ATOM 318 CB GLN A 23 -8.082 -4.344 -2.223 1.00 0.00 C ATOM 319 CG GLN A 23 -7.712 -3.590 -0.910 1.00 0.00 C ATOM 320 CD GLN A 23 -8.329 -4.175 0.370 1.00 0.00 C ATOM 321 OE1 GLN A 23 -7.777 -5.091 0.977 1.00 0.00 O ATOM 322 NE2 GLN A 23 -9.476 -3.670 0.799 1.00 0.00 N ATOM 0 H GLN A 23 -5.921 -5.575 -1.256 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.946 -6.585 -1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.781 -3.698 -3.048 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.170 -4.409 -2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.627 -3.587 -0.804 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.026 -2.551 -1.005 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.923 -2.910 0.285 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.913 -4.041 1.643 1.00 0.00 H new