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 Set 1.1: A 20 SER OG : rot 180:sc= 0.292 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.374 K(o=-0.082,f=-0.92) 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 180:sc= 0 USER MOD Single : A 17 SER OG : rot -80:sc= 0.552 USER MOD Single : A 18 SER OG : rot -19:sc= 0.246 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.537 3.219 -1.359 1.00 0.00 N ATOM 52 CA CYS A 4 2.617 2.105 -1.027 1.00 0.00 C ATOM 53 C CYS A 4 2.691 0.863 -1.988 1.00 0.00 C ATOM 54 O CYS A 4 2.955 -0.251 -1.532 1.00 0.00 O ATOM 55 CB CYS A 4 1.244 2.907 -1.126 1.00 0.00 C ATOM 56 SG CYS A 4 1.144 4.351 -2.221 1.00 0.00 S ATOM 0 HA CYS A 4 2.823 1.613 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.474 2.203 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.983 3.238 -0.121 1.00 0.00 H new ATOM 61 N CYS A 5 2.452 1.066 -3.293 1.00 0.00 N ATOM 62 CA CYS A 5 1.994 -0.063 -4.228 1.00 0.00 C ATOM 63 C CYS A 5 3.016 -1.136 -4.736 1.00 0.00 C ATOM 64 O CYS A 5 2.734 -1.964 -5.612 1.00 0.00 O ATOM 65 CB CYS A 5 1.381 0.671 -5.427 1.00 0.00 C ATOM 66 SG CYS A 5 0.143 -0.394 -6.199 1.00 0.00 S ATOM 0 H CYS A 5 2.555 1.971 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 5 1.335 -0.695 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.924 1.606 -5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.157 0.929 -6.147 1.00 0.00 H new ATOM 71 N LEU A 6 4.173 -1.071 -4.117 1.00 0.00 N ATOM 72 CA LEU A 6 5.445 -1.688 -4.579 1.00 0.00 C ATOM 73 C LEU A 6 5.613 -3.057 -3.858 1.00 0.00 C ATOM 74 O LEU A 6 5.230 -3.245 -2.698 1.00 0.00 O ATOM 75 CB LEU A 6 6.554 -0.647 -4.255 1.00 0.00 C ATOM 76 CG LEU A 6 8.053 -0.734 -4.610 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.776 0.635 -4.466 1.00 0.00 C ATOM 78 CD2 LEU A 6 8.885 -1.829 -3.906 1.00 0.00 C ATOM 0 H LEU A 6 4.283 -0.569 -3.236 1.00 0.00 H new ATOM 0 HA LEU A 6 5.482 -1.910 -5.645 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.208 0.288 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.522 -0.520 -3.173 1.00 0.00 H new ATOM 0 HG LEU A 6 8.010 -1.040 -5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.828 0.520 -4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.314 1.363 -5.133 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.694 0.983 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.919 -1.777 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.851 -1.675 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.473 -2.809 -4.145 1.00 0.00 H new ATOM 90 N TYR A 7 6.206 -4.016 -4.602 1.00 0.00 N ATOM 91 CA TYR A 7 6.421 -5.483 -4.273 1.00 0.00 C ATOM 92 C TYR A 7 5.180 -6.425 -4.202 1.00 0.00 C ATOM 93 O TYR A 7 5.313 -7.650 -4.074 1.00 0.00 O ATOM 94 CB TYR A 7 7.333 -5.687 -3.051 1.00 0.00 C ATOM 95 CG TYR A 7 8.853 -5.372 -3.140 1.00 0.00 C ATOM 96 CD1 TYR A 7 9.674 -5.821 -4.175 1.00 0.00 C ATOM 97 CD2 TYR A 7 9.443 -4.671 -2.090 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.023 -5.531 -4.186 1.00 0.00 C ATOM 99 CE2 TYR A 7 10.793 -4.384 -2.107 1.00 0.00 C ATOM 100 CZ TYR A 7 11.584 -4.813 -3.152 1.00 0.00 C ATOM 101 OH TYR A 7 12.922 -4.519 -3.166 1.00 0.00 O ATOM 0 H TYR A 7 6.583 -3.790 -5.522 1.00 0.00 H new ATOM 0 HA TYR A 7 6.923 -5.817 -5.181 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.926 -5.082 -2.241 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.238 -6.730 -2.749 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.248 -6.403 -4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.838 -4.349 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 7 11.640 -5.867 -5.006 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.232 -3.820 -1.297 1.00 0.00 H new ATOM 0 HH TYR A 7 13.153 -4.006 -2.363 1.00 0.00 H new ATOM 111 N GLY A 8 4.018 -5.811 -4.325 1.00 0.00 N ATOM 112 CA GLY A 8 2.694 -6.422 -4.141 1.00 0.00 C ATOM 113 C GLY A 8 2.256 -6.783 -2.688 1.00 0.00 C ATOM 114 O GLY A 8 1.461 -7.721 -2.572 1.00 0.00 O ATOM 0 H GLY A 8 3.958 -4.822 -4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.950 -5.742 -4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.660 -7.334 -4.738 1.00 0.00 H new ATOM 118 N LYS A 9 2.739 -6.086 -1.623 1.00 0.00 N ATOM 119 CA LYS A 9 2.299 -6.323 -0.211 1.00 0.00 C ATOM 120 C LYS A 9 1.208 -5.232 0.070 1.00 0.00 C ATOM 121 O LYS A 9 1.377 -4.072 -0.330 1.00 0.00 O ATOM 122 CB LYS A 9 3.546 -6.170 0.709 1.00 0.00 C ATOM 123 CG LYS A 9 3.383 -6.635 2.180 1.00 0.00 C ATOM 124 CD LYS A 9 4.637 -6.428 3.061 1.00 0.00 C ATOM 125 CE LYS A 9 4.506 -6.875 4.533 1.00 0.00 C ATOM 126 NZ LYS A 9 4.649 -8.333 4.733 1.00 0.00 N ATOM 0 H LYS A 9 3.439 -5.349 -1.713 1.00 0.00 H new ATOM 0 HA LYS A 9 1.884 -7.315 -0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.369 -6.729 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.840 -5.120 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.547 -6.097 2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.121 -7.693 2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.468 -6.969 2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.899 -5.370 3.044 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.262 -6.361 5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.534 -6.560 4.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.549 -8.556 5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.912 -8.831 4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.586 -8.639 4.402 1.00 0.00 H new ATOM 140 N CYS A 10 0.123 -5.603 0.782 1.00 0.00 N ATOM 141 CA CYS A 10 -1.020 -4.691 1.046 1.00 0.00 C ATOM 142 C CYS A 10 -0.708 -3.611 2.137 1.00 0.00 C ATOM 143 O CYS A 10 -0.963 -3.796 3.336 1.00 0.00 O ATOM 144 CB CYS A 10 -2.225 -5.604 1.374 1.00 0.00 C ATOM 145 SG CYS A 10 -3.680 -4.607 1.675 1.00 0.00 S ATOM 0 H CYS A 10 0.011 -6.532 1.188 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.246 -4.077 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.408 -6.290 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.003 -6.213 2.250 1.00 0.00 H new ATOM 150 N ARG A 11 -0.199 -2.461 1.651 1.00 0.00 N ATOM 151 CA ARG A 11 -0.170 -1.190 2.360 1.00 0.00 C ATOM 152 C ARG A 11 -0.950 -0.141 1.514 1.00 0.00 C ATOM 153 O ARG A 11 -0.761 0.013 0.303 1.00 0.00 O ATOM 154 CB ARG A 11 1.292 -0.755 2.566 1.00 0.00 C ATOM 155 CG ARG A 11 2.357 -0.611 1.423 1.00 0.00 C ATOM 156 CD ARG A 11 3.329 -1.768 1.123 1.00 0.00 C ATOM 157 NE ARG A 11 4.215 -1.930 2.295 1.00 0.00 N ATOM 158 CZ ARG A 11 5.347 -2.670 2.394 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.886 -3.413 1.417 1.00 0.00 N ATOM 160 NH2 ARG A 11 5.974 -2.658 3.556 1.00 0.00 N ATOM 0 H ARG A 11 0.215 -2.402 0.721 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.639 -1.281 3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.249 0.216 3.059 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.716 -1.458 3.283 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.816 -0.396 0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.960 0.268 1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.779 -2.689 0.930 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.914 -1.553 0.229 1.00 0.00 H new ATOM 0 HE ARG A 11 3.940 -1.421 3.135 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.438 -3.454 0.502 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.744 -3.937 1.589 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.602 -2.108 4.330 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.830 -3.199 3.679 1.00 0.00 H new ATOM 174 N ARG A 12 -1.748 0.613 2.260 1.00 0.00 N ATOM 175 CA ARG A 12 -2.576 1.764 1.851 1.00 0.00 C ATOM 176 C ARG A 12 -2.447 2.933 2.884 1.00 0.00 C ATOM 177 O ARG A 12 -3.395 3.306 3.586 1.00 0.00 O ATOM 178 CB ARG A 12 -4.028 1.336 1.494 1.00 0.00 C ATOM 179 CG ARG A 12 -4.896 0.493 2.430 1.00 0.00 C ATOM 180 CD ARG A 12 -5.502 1.091 3.712 1.00 0.00 C ATOM 181 NE ARG A 12 -4.530 1.009 4.833 1.00 0.00 N ATOM 182 CZ ARG A 12 -4.803 1.140 6.156 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.010 1.368 6.694 1.00 0.00 N ATOM 184 NH2 ARG A 12 -3.786 1.033 6.990 1.00 0.00 N ATOM 0 H ARG A 12 -1.848 0.426 3.258 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.193 2.172 0.916 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.583 2.253 1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.969 0.792 0.551 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.725 0.109 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.296 -0.366 2.732 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.780 2.131 3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.415 0.556 3.974 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.557 0.836 4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.828 1.459 6.092 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.110 1.451 7.706 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.847 0.860 6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.938 1.124 7.994 1.00 0.00 H new ATOM 198 N TYR A 13 -1.229 3.506 3.008 1.00 0.00 N ATOM 199 CA TYR A 13 -0.647 3.837 4.343 1.00 0.00 C ATOM 200 C TYR A 13 -0.583 5.378 4.736 1.00 0.00 C ATOM 201 O TYR A 13 -1.158 6.146 3.963 1.00 0.00 O ATOM 202 CB TYR A 13 0.819 3.162 4.379 1.00 0.00 C ATOM 203 CG TYR A 13 1.871 3.275 3.247 1.00 0.00 C ATOM 204 CD1 TYR A 13 2.011 4.422 2.469 1.00 0.00 C ATOM 205 CD2 TYR A 13 2.909 2.351 3.266 1.00 0.00 C ATOM 206 CE1 TYR A 13 3.184 4.664 1.794 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.065 2.586 2.571 1.00 0.00 C ATOM 208 CZ TYR A 13 4.228 3.773 1.902 1.00 0.00 C ATOM 209 OH TYR A 13 5.458 4.089 1.419 1.00 0.00 O ATOM 0 H TYR A 13 -0.632 3.749 2.217 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.324 3.439 5.099 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.303 3.542 5.278 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.655 2.095 4.532 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.194 5.125 2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.803 1.439 3.834 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.286 5.548 1.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.846 1.840 2.549 1.00 0.00 H new ATOM 0 HH TYR A 13 6.074 3.345 1.581 1.00 0.00 H new ATOM 234 N GLY A 15 0.759 8.003 3.507 1.00 0.00 N ATOM 235 CA GLY A 15 0.830 9.006 2.449 1.00 0.00 C ATOM 236 C GLY A 15 0.224 8.680 1.063 1.00 0.00 C ATOM 237 O GLY A 15 0.760 9.213 0.086 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.341 9.908 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.881 9.252 2.299 1.00 0.00 H new ATOM 241 N CYS A 16 -0.826 7.822 0.951 1.00 0.00 N ATOM 242 CA CYS A 16 -1.237 7.177 -0.334 1.00 0.00 C ATOM 243 C CYS A 16 -2.780 7.079 -0.582 1.00 0.00 C ATOM 244 O CYS A 16 -3.148 6.762 -1.715 1.00 0.00 O ATOM 245 CB CYS A 16 -0.708 5.728 -0.194 1.00 0.00 C ATOM 246 SG CYS A 16 -0.654 5.089 -1.868 1.00 0.00 S ATOM 0 H CYS A 16 -1.411 7.557 1.743 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.851 7.770 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.280 5.711 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.364 5.128 0.436 1.00 0.00 H new ATOM 251 N SER A 17 -3.644 7.217 0.453 1.00 0.00 N ATOM 252 CA SER A 17 -4.631 6.153 0.820 1.00 0.00 C ATOM 253 C SER A 17 -5.951 6.001 -0.005 1.00 0.00 C ATOM 254 O SER A 17 -6.883 5.285 0.387 1.00 0.00 O ATOM 255 CB SER A 17 -4.937 6.389 2.319 1.00 0.00 C ATOM 256 OG SER A 17 -3.771 6.210 3.116 1.00 0.00 O ATOM 0 H SER A 17 -3.684 8.044 1.048 1.00 0.00 H new ATOM 0 HA SER A 17 -4.156 5.202 0.577 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.325 7.398 2.459 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.715 5.699 2.647 1.00 0.00 H new ATOM 0 HG SER A 17 -3.623 5.253 3.269 1.00 0.00 H new ATOM 262 N SER A 18 -5.915 6.563 -1.212 1.00 0.00 N ATOM 263 CA SER A 18 -6.633 6.003 -2.404 1.00 0.00 C ATOM 264 C SER A 18 -6.185 4.588 -2.927 1.00 0.00 C ATOM 265 O SER A 18 -6.943 3.987 -3.694 1.00 0.00 O ATOM 266 CB SER A 18 -6.482 7.024 -3.544 1.00 0.00 C ATOM 267 OG SER A 18 -7.282 6.657 -4.662 1.00 0.00 O ATOM 0 H SER A 18 -5.395 7.417 -1.413 1.00 0.00 H new ATOM 0 HA SER A 18 -7.658 5.839 -2.072 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.773 8.014 -3.192 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.436 7.088 -3.845 1.00 0.00 H new ATOM 0 HG SER A 18 -7.509 5.705 -4.603 1.00 0.00 H new ATOM 273 N ALA A 19 -5.002 4.074 -2.499 1.00 0.00 N ATOM 274 CA ALA A 19 -4.351 2.854 -3.003 1.00 0.00 C ATOM 275 C ALA A 19 -5.120 1.587 -2.563 1.00 0.00 C ATOM 276 O ALA A 19 -5.010 1.069 -1.443 1.00 0.00 O ATOM 277 CB ALA A 19 -2.908 2.805 -2.484 1.00 0.00 C ATOM 0 H ALA A 19 -4.460 4.524 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.352 2.879 -4.093 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.419 1.904 -2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.365 3.682 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.914 2.794 -1.394 1.00 0.00 H new ATOM 283 N SER A 20 -5.866 1.083 -3.549 1.00 0.00 N ATOM 284 CA SER A 20 -6.328 -0.335 -3.629 1.00 0.00 C ATOM 285 C SER A 20 -5.209 -1.372 -3.287 1.00 0.00 C ATOM 286 O SER A 20 -5.253 -1.987 -2.224 1.00 0.00 O ATOM 287 CB SER A 20 -6.890 -0.561 -5.058 1.00 0.00 C ATOM 288 OG SER A 20 -5.955 -0.235 -6.082 1.00 0.00 O ATOM 0 H SER A 20 -6.181 1.648 -4.338 1.00 0.00 H new ATOM 0 HA SER A 20 -7.098 -0.498 -2.875 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.188 -1.604 -5.164 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.788 0.042 -5.189 1.00 0.00 H new ATOM 0 HG SER A 20 -6.361 -0.398 -6.959 1.00 0.00 H new ATOM 294 N CYS A 21 -4.191 -1.428 -4.183 1.00 0.00 N ATOM 295 CA CYS A 21 -2.899 -2.187 -4.131 1.00 0.00 C ATOM 296 C CYS A 21 -2.747 -3.423 -3.178 1.00 0.00 C ATOM 297 O CYS A 21 -1.713 -3.664 -2.543 1.00 0.00 O ATOM 298 CB CYS A 21 -1.909 -1.025 -3.932 1.00 0.00 C ATOM 299 SG CYS A 21 -1.675 -0.033 -5.425 1.00 0.00 S ATOM 0 H CYS A 21 -4.253 -0.892 -5.049 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.744 -2.790 -5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.268 -0.382 -3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.946 -1.425 -3.614 1.00 0.00 H new ATOM 304 N CYS A 22 -3.844 -4.209 -3.184 1.00 0.00 N ATOM 305 CA CYS A 22 -4.108 -5.349 -2.294 1.00 0.00 C ATOM 306 C CYS A 22 -4.904 -6.518 -3.004 1.00 0.00 C ATOM 307 O CYS A 22 -4.382 -7.630 -2.931 1.00 0.00 O ATOM 308 CB CYS A 22 -4.923 -4.821 -1.111 1.00 0.00 C ATOM 309 SG CYS A 22 -4.010 -3.694 -0.055 1.00 0.00 S ATOM 0 H CYS A 22 -4.605 -4.054 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.154 -5.774 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.810 -4.313 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.270 -5.665 -0.514 1.00 0.00 H new ATOM 314 N GLN A 23 -6.046 -6.463 -3.752 1.00 0.00 N ATOM 315 CA GLN A 23 -7.198 -5.527 -3.637 1.00 0.00 C ATOM 316 C GLN A 23 -8.557 -6.292 -3.743 1.00 0.00 C ATOM 317 O GLN A 23 -8.649 -7.281 -4.483 1.00 0.00 O ATOM 318 CB GLN A 23 -7.070 -4.328 -4.667 1.00 0.00 C ATOM 319 CG GLN A 23 -5.935 -4.118 -5.731 1.00 0.00 C ATOM 320 CD GLN A 23 -6.222 -3.326 -7.028 1.00 0.00 C ATOM 321 OE1 GLN A 23 -7.315 -2.811 -7.269 1.00 0.00 O ATOM 322 NE2 GLN A 23 -5.225 -3.226 -7.891 1.00 0.00 N ATOM 0 H GLN A 23 -6.193 -7.128 -4.512 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.179 -5.075 -2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.001 -4.331 -5.233 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.069 -3.423 -4.060 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.106 -3.622 -5.226 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.582 -5.106 -6.027 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.324 -3.656 -7.682 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.357 -2.719 -8.766 1.00 0.00 H new