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 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0138 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -13:sc= 0.0996! USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.213 2.764 -0.766 1.00 0.00 N ATOM 52 CA CYS A 4 2.233 1.786 -0.222 1.00 0.00 C ATOM 53 C CYS A 4 1.939 0.449 -0.992 1.00 0.00 C ATOM 54 O CYS A 4 1.402 -0.480 -0.384 1.00 0.00 O ATOM 55 CB CYS A 4 1.033 2.806 -0.430 1.00 0.00 C ATOM 56 SG CYS A 4 1.381 4.602 -0.278 1.00 0.00 S ATOM 0 HA CYS A 4 2.509 1.350 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.616 2.631 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.255 2.556 0.291 1.00 0.00 H new ATOM 61 N CYS A 5 2.187 0.405 -2.312 1.00 0.00 N ATOM 62 CA CYS A 5 1.734 -0.754 -3.209 1.00 0.00 C ATOM 63 C CYS A 5 2.715 -1.930 -3.516 1.00 0.00 C ATOM 64 O CYS A 5 2.505 -2.788 -4.385 1.00 0.00 O ATOM 65 CB CYS A 5 1.332 -0.102 -4.532 1.00 0.00 C ATOM 66 SG CYS A 5 0.143 -1.200 -5.330 1.00 0.00 S ATOM 0 H CYS A 5 2.693 1.137 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 5 0.952 -1.262 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.892 0.880 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.205 0.047 -5.168 1.00 0.00 H new ATOM 71 N LEU A 6 3.745 -1.949 -2.696 1.00 0.00 N ATOM 72 CA LEU A 6 4.959 -2.820 -2.786 1.00 0.00 C ATOM 73 C LEU A 6 4.588 -4.334 -2.740 1.00 0.00 C ATOM 74 O LEU A 6 3.678 -4.773 -2.032 1.00 0.00 O ATOM 75 CB LEU A 6 5.882 -2.338 -1.620 1.00 0.00 C ATOM 76 CG LEU A 6 7.309 -2.860 -1.241 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.001 -1.905 -0.227 1.00 0.00 C ATOM 78 CD2 LEU A 6 7.300 -4.293 -0.661 1.00 0.00 C ATOM 0 H LEU A 6 3.786 -1.327 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 6 5.482 -2.728 -3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.004 -1.267 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.285 -2.460 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 6 7.871 -2.884 -2.175 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.990 -2.291 0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.098 -0.913 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.400 -1.841 0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.319 -4.594 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.691 -4.316 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.883 -4.981 -1.397 1.00 0.00 H new ATOM 90 N TYR A 7 5.329 -5.058 -3.577 1.00 0.00 N ATOM 91 CA TYR A 7 5.289 -6.511 -3.828 1.00 0.00 C ATOM 92 C TYR A 7 4.834 -7.541 -2.760 1.00 0.00 C ATOM 93 O TYR A 7 4.068 -8.467 -3.043 1.00 0.00 O ATOM 94 CB TYR A 7 6.678 -6.844 -4.465 1.00 0.00 C ATOM 95 CG TYR A 7 7.957 -6.574 -3.618 1.00 0.00 C ATOM 96 CD1 TYR A 7 8.452 -7.529 -2.739 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.606 -5.347 -3.714 1.00 0.00 C ATOM 98 CE1 TYR A 7 9.589 -7.275 -1.997 1.00 0.00 C ATOM 99 CE2 TYR A 7 9.745 -5.101 -2.973 1.00 0.00 C ATOM 100 CZ TYR A 7 10.238 -6.064 -2.117 1.00 0.00 C ATOM 101 OH TYR A 7 11.364 -5.814 -1.378 1.00 0.00 O ATOM 0 H TYR A 7 6.040 -4.608 -4.153 1.00 0.00 H new ATOM 0 HA TYR A 7 4.415 -6.663 -4.462 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.675 -7.899 -4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.765 -6.276 -5.391 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.944 -8.477 -2.635 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.217 -4.583 -4.371 1.00 0.00 H new ATOM 0 HE1 TYR A 7 9.971 -8.026 -1.321 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.252 -4.152 -3.064 1.00 0.00 H new ATOM 0 HH TYR A 7 11.697 -4.915 -1.583 1.00 0.00 H new ATOM 111 N GLY A 8 5.388 -7.317 -1.588 1.00 0.00 N ATOM 112 CA GLY A 8 5.396 -8.243 -0.450 1.00 0.00 C ATOM 113 C GLY A 8 4.205 -8.057 0.526 1.00 0.00 C ATOM 114 O GLY A 8 3.733 -9.093 1.008 1.00 0.00 O ATOM 0 H GLY A 8 5.872 -6.443 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.386 -9.266 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.327 -8.116 0.102 1.00 0.00 H new ATOM 118 N LYS A 9 3.720 -6.811 0.825 1.00 0.00 N ATOM 119 CA LYS A 9 2.505 -6.599 1.705 1.00 0.00 C ATOM 120 C LYS A 9 1.840 -5.260 1.248 1.00 0.00 C ATOM 121 O LYS A 9 2.551 -4.264 1.066 1.00 0.00 O ATOM 122 CB LYS A 9 2.905 -6.508 3.216 1.00 0.00 C ATOM 123 CG LYS A 9 1.737 -6.623 4.234 1.00 0.00 C ATOM 124 CD LYS A 9 2.165 -6.548 5.717 1.00 0.00 C ATOM 125 CE LYS A 9 1.025 -6.668 6.750 1.00 0.00 C ATOM 126 NZ LYS A 9 0.259 -5.419 6.947 1.00 0.00 N ATOM 0 H LYS A 9 4.138 -5.947 0.480 1.00 0.00 H new ATOM 0 HA LYS A 9 1.819 -7.440 1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.626 -7.297 3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.413 -5.558 3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.020 -5.826 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.218 -7.567 4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.888 -7.341 5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.680 -5.601 5.880 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.341 -7.455 6.432 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.446 -6.979 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.488 -5.577 7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.898 -4.669 7.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.173 -5.131 6.046 1.00 0.00 H new ATOM 140 N CYS A 10 0.488 -5.238 1.175 1.00 0.00 N ATOM 141 CA CYS A 10 -0.259 -3.974 0.948 1.00 0.00 C ATOM 142 C CYS A 10 -0.536 -3.214 2.287 1.00 0.00 C ATOM 143 O CYS A 10 -1.655 -3.230 2.816 1.00 0.00 O ATOM 144 CB CYS A 10 -1.487 -4.322 0.078 1.00 0.00 C ATOM 145 SG CYS A 10 -2.636 -2.929 -0.069 1.00 0.00 S ATOM 0 H CYS A 10 -0.101 -6.065 1.268 1.00 0.00 H new ATOM 0 HA CYS A 10 0.325 -3.239 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.153 -4.622 -0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.007 -5.176 0.511 1.00 0.00 H new ATOM 150 N ARG A 11 0.471 -2.449 2.783 1.00 0.00 N ATOM 151 CA ARG A 11 0.354 -1.209 3.535 1.00 0.00 C ATOM 152 C ARG A 11 -0.430 -0.093 2.775 1.00 0.00 C ATOM 153 O ARG A 11 -0.274 0.106 1.567 1.00 0.00 O ATOM 154 CB ARG A 11 1.819 -0.762 3.769 1.00 0.00 C ATOM 155 CG ARG A 11 2.895 -0.701 2.604 1.00 0.00 C ATOM 156 CD ARG A 11 4.010 -1.763 2.562 1.00 0.00 C ATOM 157 NE ARG A 11 4.891 -1.548 3.723 1.00 0.00 N ATOM 158 CZ ARG A 11 6.111 -2.090 3.962 1.00 0.00 C ATOM 159 NH1 ARG A 11 6.798 -2.878 3.123 1.00 0.00 N ATOM 160 NH2 ARG A 11 6.674 -1.815 5.123 1.00 0.00 N ATOM 0 H ARG A 11 1.446 -2.716 2.649 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.210 -1.372 4.453 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.773 0.237 4.202 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.227 -1.423 4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.358 -0.750 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.374 0.277 2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.582 -2.765 2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.577 -1.683 1.634 1.00 0.00 H new ATOM 0 HE ARG A 11 4.539 -0.911 4.437 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.406 -3.117 2.212 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.713 -3.238 3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.192 -1.218 5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.591 -2.200 5.349 1.00 0.00 H new ATOM 174 N ARG A 12 -1.196 0.623 3.583 1.00 0.00 N ATOM 175 CA ARG A 12 -1.942 1.843 3.271 1.00 0.00 C ATOM 176 C ARG A 12 -1.461 2.953 4.266 1.00 0.00 C ATOM 177 O ARG A 12 -2.110 3.154 5.300 1.00 0.00 O ATOM 178 CB ARG A 12 -3.480 1.545 3.163 1.00 0.00 C ATOM 179 CG ARG A 12 -4.245 1.106 4.437 1.00 0.00 C ATOM 180 CD ARG A 12 -5.713 0.668 4.276 1.00 0.00 C ATOM 181 NE ARG A 12 -6.654 1.823 4.196 1.00 0.00 N ATOM 182 CZ ARG A 12 -7.430 2.317 5.197 1.00 0.00 C ATOM 183 NH1 ARG A 12 -7.515 1.830 6.443 1.00 0.00 N ATOM 184 NH2 ARG A 12 -8.169 3.374 4.916 1.00 0.00 N ATOM 0 H ARG A 12 -1.326 0.347 4.556 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.735 2.244 2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.964 2.443 2.780 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.614 0.766 2.412 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.696 0.280 4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.218 1.933 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.810 0.063 3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.993 0.034 5.118 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.722 2.293 3.293 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.964 1.014 6.710 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.130 2.275 7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.141 3.782 3.982 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.769 3.782 5.633 1.00 0.00 H new ATOM 198 N TYR A 13 -0.311 3.625 3.984 1.00 0.00 N ATOM 199 CA TYR A 13 0.365 4.547 4.946 1.00 0.00 C ATOM 200 C TYR A 13 0.354 6.102 4.611 1.00 0.00 C ATOM 201 O TYR A 13 -0.428 6.447 3.727 1.00 0.00 O ATOM 202 CB TYR A 13 1.846 3.970 5.150 1.00 0.00 C ATOM 203 CG TYR A 13 2.823 3.578 4.019 1.00 0.00 C ATOM 204 CD1 TYR A 13 3.160 4.464 3.000 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.604 2.445 4.201 1.00 0.00 C ATOM 206 CE1 TYR A 13 4.209 4.198 2.144 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.689 2.227 3.397 1.00 0.00 C ATOM 208 CZ TYR A 13 4.984 3.078 2.375 1.00 0.00 C ATOM 209 OH TYR A 13 6.049 2.720 1.619 1.00 0.00 O ATOM 0 H TYR A 13 0.173 3.545 3.090 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.222 4.546 5.864 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.372 4.711 5.752 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.734 3.078 5.767 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.592 5.374 2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.355 1.736 4.977 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.420 4.852 1.311 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.320 1.369 3.575 1.00 0.00 H new ATOM 0 HH TYR A 13 6.440 1.895 1.974 1.00 0.00 H new ATOM 234 N GLY A 15 1.044 8.121 2.224 1.00 0.00 N ATOM 235 CA GLY A 15 0.944 8.515 0.812 1.00 0.00 C ATOM 236 C GLY A 15 -0.141 7.868 -0.099 1.00 0.00 C ATOM 237 O GLY A 15 0.067 7.823 -1.315 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.789 9.594 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.913 8.321 0.351 1.00 0.00 H new ATOM 241 N CYS A 16 -1.241 7.308 0.471 1.00 0.00 N ATOM 242 CA CYS A 16 -1.864 6.054 0.032 1.00 0.00 C ATOM 243 C CYS A 16 -3.405 6.258 0.111 1.00 0.00 C ATOM 244 O CYS A 16 -4.062 6.145 -0.922 1.00 0.00 O ATOM 245 CB CYS A 16 -1.253 5.050 1.114 1.00 0.00 C ATOM 246 SG CYS A 16 0.516 5.140 1.428 1.00 0.00 S ATOM 0 H CYS A 16 -1.721 7.733 1.264 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.683 5.701 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.771 5.218 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.487 4.033 0.799 1.00 0.00 H new ATOM 251 N SER A 17 -4.041 6.440 1.300 1.00 0.00 N ATOM 252 CA SER A 17 -4.612 5.208 1.960 1.00 0.00 C ATOM 253 C SER A 17 -5.936 4.592 1.411 1.00 0.00 C ATOM 254 O SER A 17 -6.369 3.519 1.846 1.00 0.00 O ATOM 255 CB SER A 17 -4.720 5.484 3.474 1.00 0.00 C ATOM 256 OG SER A 17 -5.116 4.314 4.181 1.00 0.00 O ATOM 0 H SER A 17 -4.170 7.325 1.790 1.00 0.00 H new ATOM 0 HA SER A 17 -3.902 4.420 1.707 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.760 5.834 3.852 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.442 6.281 3.651 1.00 0.00 H new ATOM 0 HG SER A 17 -5.176 4.515 5.138 1.00 0.00 H new ATOM 262 N SER A 18 -6.463 5.265 0.399 1.00 0.00 N ATOM 263 CA SER A 18 -7.388 4.680 -0.612 1.00 0.00 C ATOM 264 C SER A 18 -6.781 3.661 -1.649 1.00 0.00 C ATOM 265 O SER A 18 -7.576 3.125 -2.428 1.00 0.00 O ATOM 266 CB SER A 18 -7.996 5.881 -1.371 1.00 0.00 C ATOM 267 OG SER A 18 -8.734 6.729 -0.498 1.00 0.00 O ATOM 0 H SER A 18 -6.268 6.253 0.238 1.00 0.00 H new ATOM 0 HA SER A 18 -8.104 4.069 -0.062 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.200 6.452 -1.848 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.648 5.518 -2.166 1.00 0.00 H new ATOM 0 HG SER A 18 -9.104 7.480 -1.007 1.00 0.00 H new ATOM 273 N ALA A 19 -5.443 3.398 -1.658 1.00 0.00 N ATOM 274 CA ALA A 19 -4.689 2.863 -2.827 1.00 0.00 C ATOM 275 C ALA A 19 -5.045 1.405 -3.281 1.00 0.00 C ATOM 276 O ALA A 19 -4.353 0.416 -2.991 1.00 0.00 O ATOM 277 CB ALA A 19 -3.198 2.995 -2.454 1.00 0.00 C ATOM 0 H ALA A 19 -4.851 3.554 -0.842 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.968 3.443 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.584 2.619 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.960 4.043 -2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.996 2.417 -1.553 1.00 0.00 H new ATOM 283 N SER A 20 -6.154 1.338 -4.041 1.00 0.00 N ATOM 284 CA SER A 20 -6.640 0.035 -4.674 1.00 0.00 C ATOM 285 C SER A 20 -5.944 -0.545 -5.921 1.00 0.00 C ATOM 286 O SER A 20 -6.271 -1.627 -6.431 1.00 0.00 O ATOM 287 CB SER A 20 -8.119 0.160 -5.011 1.00 0.00 C ATOM 288 OG SER A 20 -8.696 -0.946 -5.704 1.00 0.00 O ATOM 0 H SER A 20 -6.744 2.144 -4.247 1.00 0.00 H new ATOM 0 HA SER A 20 -6.383 -0.676 -3.889 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.672 0.311 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.260 1.056 -5.616 1.00 0.00 H new ATOM 0 HG SER A 20 -7.984 -1.528 -6.043 1.00 0.00 H new ATOM 294 N CYS A 21 -4.810 0.059 -6.188 1.00 0.00 N ATOM 295 CA CYS A 21 -3.562 -0.618 -6.688 1.00 0.00 C ATOM 296 C CYS A 21 -3.293 -2.102 -6.181 1.00 0.00 C ATOM 297 O CYS A 21 -2.673 -2.870 -6.923 1.00 0.00 O ATOM 298 CB CYS A 21 -2.406 0.327 -6.283 1.00 0.00 C ATOM 299 SG CYS A 21 -0.795 -0.282 -6.836 1.00 0.00 S ATOM 0 H CYS A 21 -4.692 1.065 -6.071 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.665 -0.769 -7.763 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.583 1.316 -6.706 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.396 0.441 -5.199 1.00 0.00 H new ATOM 304 N CYS A 22 -3.774 -2.467 -4.956 1.00 0.00 N ATOM 305 CA CYS A 22 -3.619 -3.793 -4.320 1.00 0.00 C ATOM 306 C CYS A 22 -4.935 -4.627 -4.424 1.00 0.00 C ATOM 307 O CYS A 22 -5.030 -5.503 -5.286 1.00 0.00 O ATOM 308 CB CYS A 22 -2.983 -3.462 -2.941 1.00 0.00 C ATOM 309 SG CYS A 22 -3.988 -3.391 -1.464 1.00 0.00 S ATOM 0 H CYS A 22 -4.298 -1.816 -4.371 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.952 -4.506 -4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.203 -4.202 -2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.489 -2.495 -3.040 1.00 0.00 H new ATOM 314 N GLN A 23 -5.948 -4.313 -3.596 1.00 0.00 N ATOM 315 CA GLN A 23 -7.407 -4.550 -3.710 1.00 0.00 C ATOM 316 C GLN A 23 -7.953 -5.031 -5.098 1.00 0.00 C ATOM 317 O GLN A 23 -7.374 -4.654 -6.122 1.00 0.00 O ATOM 318 CB GLN A 23 -8.049 -3.181 -3.317 1.00 0.00 C ATOM 319 CG GLN A 23 -7.587 -2.384 -2.051 1.00 0.00 C ATOM 320 CD GLN A 23 -8.075 -2.952 -0.715 1.00 0.00 C ATOM 321 OE1 GLN A 23 -7.450 -3.839 -0.136 1.00 0.00 O ATOM 322 NE2 GLN A 23 -9.191 -2.457 -0.203 1.00 0.00 N ATOM 0 H GLN A 23 -5.742 -3.827 -2.723 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.666 -5.391 -3.067 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.921 -2.516 -4.171 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.119 -3.355 -3.206 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.498 -2.351 -2.038 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.936 -1.355 -2.140 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.696 -1.722 -0.697 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.545 -2.811 0.686 1.00 0.00 H new