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 -41:sc= 0.14 USER MOD Single : A 17 SER OG : rot -25:sc= 0.398 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -7:sc= 0.681 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.272 2.905 -1.669 1.00 0.00 N ATOM 52 CA CYS A 4 2.219 1.927 -1.185 1.00 0.00 C ATOM 53 C CYS A 4 2.300 0.489 -1.805 1.00 0.00 C ATOM 54 O CYS A 4 2.050 -0.478 -1.078 1.00 0.00 O ATOM 55 CB CYS A 4 0.835 2.564 -1.518 1.00 0.00 C ATOM 56 SG CYS A 4 -0.391 1.708 -0.532 1.00 0.00 S ATOM 0 HA CYS A 4 2.381 1.770 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.837 3.630 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.612 2.466 -2.580 1.00 0.00 H new ATOM 61 N CYS A 5 2.571 0.389 -3.126 1.00 0.00 N ATOM 62 CA CYS A 5 2.264 -0.866 -3.946 1.00 0.00 C ATOM 63 C CYS A 5 3.334 -1.988 -4.110 1.00 0.00 C ATOM 64 O CYS A 5 3.125 -2.996 -4.798 1.00 0.00 O ATOM 65 CB CYS A 5 1.850 -0.341 -5.336 1.00 0.00 C ATOM 66 SG CYS A 5 0.731 -1.513 -6.124 1.00 0.00 S ATOM 0 H CYS A 5 2.998 1.140 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 5 1.509 -1.404 -3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.364 0.630 -5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.734 -0.194 -5.957 1.00 0.00 H new ATOM 71 N LEU A 6 4.439 -1.759 -3.435 1.00 0.00 N ATOM 72 CA LEU A 6 5.734 -2.463 -3.626 1.00 0.00 C ATOM 73 C LEU A 6 5.808 -3.730 -2.719 1.00 0.00 C ATOM 74 O LEU A 6 5.182 -3.812 -1.657 1.00 0.00 O ATOM 75 CB LEU A 6 6.843 -1.393 -3.343 1.00 0.00 C ATOM 76 CG LEU A 6 8.391 -1.629 -3.453 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.889 -2.102 -4.845 1.00 0.00 C ATOM 78 CD2 LEU A 6 9.175 -0.361 -3.028 1.00 0.00 C ATOM 0 H LEU A 6 4.485 -1.051 -2.702 1.00 0.00 H new ATOM 0 HA LEU A 6 5.865 -2.853 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.623 -0.556 -4.006 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.668 -1.047 -2.324 1.00 0.00 H new ATOM 0 HG LEU A 6 8.589 -2.453 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.970 -2.236 -4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.412 -3.048 -5.100 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.635 -1.354 -5.596 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.245 -0.549 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.901 0.471 -3.677 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.931 -0.112 -1.995 1.00 0.00 H new ATOM 90 N TYR A 7 6.614 -4.721 -3.181 1.00 0.00 N ATOM 91 CA TYR A 7 6.825 -6.111 -2.596 1.00 0.00 C ATOM 92 C TYR A 7 5.640 -7.132 -2.634 1.00 0.00 C ATOM 93 O TYR A 7 5.810 -8.317 -2.318 1.00 0.00 O ATOM 94 CB TYR A 7 7.469 -6.070 -1.206 1.00 0.00 C ATOM 95 CG TYR A 7 8.962 -5.672 -1.146 1.00 0.00 C ATOM 96 CD1 TYR A 7 9.966 -6.623 -1.309 1.00 0.00 C ATOM 97 CD2 TYR A 7 9.322 -4.350 -0.907 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.295 -6.255 -1.242 1.00 0.00 C ATOM 99 CE2 TYR A 7 10.654 -3.990 -0.841 1.00 0.00 C ATOM 100 CZ TYR A 7 11.639 -4.940 -1.008 1.00 0.00 C ATOM 101 OH TYR A 7 12.959 -4.579 -0.941 1.00 0.00 O ATOM 0 H TYR A 7 7.176 -4.583 -4.021 1.00 0.00 H new ATOM 0 HA TYR A 7 7.520 -6.530 -3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.905 -5.370 -0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.360 -7.055 -0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.703 -7.655 -1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.556 -3.601 -0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.067 -6.999 -1.373 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.925 -2.961 -0.658 1.00 0.00 H new ATOM 0 HH TYR A 7 13.027 -3.616 -0.771 1.00 0.00 H new ATOM 111 N GLY A 8 4.502 -6.634 -3.074 1.00 0.00 N ATOM 112 CA GLY A 8 3.224 -7.350 -3.190 1.00 0.00 C ATOM 113 C GLY A 8 2.380 -7.608 -1.915 1.00 0.00 C ATOM 114 O GLY A 8 1.375 -8.314 -2.049 1.00 0.00 O ATOM 0 H GLY A 8 4.428 -5.664 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.599 -6.794 -3.889 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.431 -8.318 -3.647 1.00 0.00 H new ATOM 118 N LYS A 9 2.738 -7.039 -0.740 1.00 0.00 N ATOM 119 CA LYS A 9 1.853 -7.034 0.474 1.00 0.00 C ATOM 120 C LYS A 9 1.682 -5.518 0.814 1.00 0.00 C ATOM 121 O LYS A 9 2.692 -4.846 1.070 1.00 0.00 O ATOM 122 CB LYS A 9 2.527 -7.836 1.621 1.00 0.00 C ATOM 123 CG LYS A 9 1.628 -8.133 2.857 1.00 0.00 C ATOM 124 CD LYS A 9 2.263 -8.941 4.020 1.00 0.00 C ATOM 125 CE LYS A 9 2.334 -10.484 3.893 1.00 0.00 C ATOM 126 NZ LYS A 9 1.041 -11.163 4.116 1.00 0.00 N ATOM 0 H LYS A 9 3.634 -6.573 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 9 0.885 -7.511 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.882 -8.784 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.405 -7.285 1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.280 -7.181 3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.747 -8.674 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.279 -8.573 4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.707 -8.708 4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.701 -10.740 2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.062 -10.865 4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.166 -12.190 4.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.697 -10.949 5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.348 -10.828 3.416 1.00 0.00 H new ATOM 140 N CYS A 10 0.434 -4.984 0.814 1.00 0.00 N ATOM 141 CA CYS A 10 0.202 -3.523 0.639 1.00 0.00 C ATOM 142 C CYS A 10 0.567 -2.673 1.909 1.00 0.00 C ATOM 143 O CYS A 10 0.432 -3.203 3.020 1.00 0.00 O ATOM 144 CB CYS A 10 -1.283 -3.373 0.257 1.00 0.00 C ATOM 145 SG CYS A 10 -1.699 -1.649 -0.002 1.00 0.00 S ATOM 0 H CYS A 10 -0.418 -5.533 0.931 1.00 0.00 H new ATOM 0 HA CYS A 10 0.861 -3.131 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.490 -3.942 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.910 -3.789 1.045 1.00 0.00 H new ATOM 150 N ARG A 11 0.938 -1.368 1.773 1.00 0.00 N ATOM 151 CA ARG A 11 1.261 -0.474 2.854 1.00 0.00 C ATOM 152 C ARG A 11 0.001 0.389 3.082 1.00 0.00 C ATOM 153 O ARG A 11 -0.457 1.113 2.192 1.00 0.00 O ATOM 154 CB ARG A 11 2.479 0.397 2.561 1.00 0.00 C ATOM 155 CG ARG A 11 3.826 0.050 1.809 1.00 0.00 C ATOM 156 CD ARG A 11 4.469 -1.359 1.847 1.00 0.00 C ATOM 157 NE ARG A 11 4.342 -1.843 3.234 1.00 0.00 N ATOM 158 CZ ARG A 11 5.058 -2.806 3.864 1.00 0.00 C ATOM 159 NH1 ARG A 11 6.053 -3.523 3.322 1.00 0.00 N ATOM 160 NH2 ARG A 11 4.748 -3.060 5.122 1.00 0.00 N ATOM 0 H ARG A 11 1.014 -0.921 0.859 1.00 0.00 H new ATOM 0 HA ARG A 11 1.532 -1.043 3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.078 1.254 2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.798 0.758 3.539 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.665 0.290 0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.578 0.745 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.966 -2.033 1.154 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.516 -1.315 1.546 1.00 0.00 H new ATOM 0 HE ARG A 11 3.618 -1.393 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.328 -3.362 2.353 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.535 -4.229 3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.998 -2.540 5.577 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.259 -3.776 5.638 1.00 0.00 H new ATOM 174 N ARG A 12 -0.487 0.321 4.306 1.00 0.00 N ATOM 175 CA ARG A 12 -1.455 1.263 4.895 1.00 0.00 C ATOM 176 C ARG A 12 -0.692 2.419 5.621 1.00 0.00 C ATOM 177 O ARG A 12 -0.643 2.430 6.858 1.00 0.00 O ATOM 178 CB ARG A 12 -2.579 0.498 5.684 1.00 0.00 C ATOM 179 CG ARG A 12 -2.189 -0.260 6.976 1.00 0.00 C ATOM 180 CD ARG A 12 -3.289 -1.085 7.671 1.00 0.00 C ATOM 181 NE ARG A 12 -4.229 -0.256 8.478 1.00 0.00 N ATOM 182 CZ ARG A 12 -5.096 -0.709 9.420 1.00 0.00 C ATOM 183 NH1 ARG A 12 -5.264 -1.987 9.791 1.00 0.00 N ATOM 184 NH2 ARG A 12 -5.845 0.193 10.026 1.00 0.00 N ATOM 0 H ARG A 12 -0.216 -0.418 4.954 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.034 1.784 4.132 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.352 1.221 5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.032 -0.221 5.002 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.364 -0.931 6.737 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.810 0.468 7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.854 -1.632 6.916 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.822 -1.827 8.319 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.220 0.749 8.306 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.710 -2.723 9.352 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.945 -2.223 10.512 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.757 1.179 9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.512 -0.096 10.741 1.00 0.00 H new ATOM 198 N TYR A 13 -0.089 3.371 4.851 1.00 0.00 N ATOM 199 CA TYR A 13 0.781 4.426 5.432 1.00 0.00 C ATOM 200 C TYR A 13 0.513 5.922 5.026 1.00 0.00 C ATOM 201 O TYR A 13 -0.133 6.048 3.986 1.00 0.00 O ATOM 202 CB TYR A 13 2.295 4.069 5.089 1.00 0.00 C ATOM 203 CG TYR A 13 2.880 4.222 3.636 1.00 0.00 C ATOM 204 CD1 TYR A 13 2.189 3.930 2.464 1.00 0.00 C ATOM 205 CD2 TYR A 13 4.112 4.871 3.513 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.666 4.376 1.246 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.582 5.298 2.296 1.00 0.00 C ATOM 208 CZ TYR A 13 3.847 5.071 1.160 1.00 0.00 C ATOM 209 OH TYR A 13 4.256 5.573 -0.045 1.00 0.00 O ATOM 0 H TYR A 13 -0.191 3.426 3.838 1.00 0.00 H new ATOM 0 HA TYR A 13 0.542 4.405 6.495 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.918 4.678 5.744 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.447 3.030 5.381 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.277 3.353 2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.709 5.041 4.397 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.101 4.175 0.348 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.530 5.812 2.233 1.00 0.00 H new ATOM 0 HH TYR A 13 4.078 4.916 -0.750 1.00 0.00 H new ATOM 234 N GLY A 15 -0.399 8.621 3.400 1.00 0.00 N ATOM 235 CA GLY A 15 -1.084 8.936 2.133 1.00 0.00 C ATOM 236 C GLY A 15 -0.823 8.016 0.921 1.00 0.00 C ATOM 237 O GLY A 15 -0.509 8.485 -0.177 1.00 0.00 O ATOM 0 HA2 GLY A 15 -2.157 8.939 2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.808 9.951 1.847 1.00 0.00 H new ATOM 241 N CYS A 16 -1.080 6.730 1.160 1.00 0.00 N ATOM 242 CA CYS A 16 -1.515 5.734 0.136 1.00 0.00 C ATOM 243 C CYS A 16 -3.024 5.851 -0.246 1.00 0.00 C ATOM 244 O CYS A 16 -3.371 5.477 -1.368 1.00 0.00 O ATOM 245 CB CYS A 16 -1.201 4.381 0.840 1.00 0.00 C ATOM 246 SG CYS A 16 -1.852 2.999 -0.143 1.00 0.00 S ATOM 0 H CYS A 16 -0.994 6.324 2.092 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.008 5.870 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.124 4.270 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.644 4.369 1.836 1.00 0.00 H new ATOM 251 N SER A 17 -3.928 6.201 0.697 1.00 0.00 N ATOM 252 CA SER A 17 -4.935 5.198 1.170 1.00 0.00 C ATOM 253 C SER A 17 -6.117 4.813 0.229 1.00 0.00 C ATOM 254 O SER A 17 -6.835 3.839 0.480 1.00 0.00 O ATOM 255 CB SER A 17 -5.490 5.675 2.528 1.00 0.00 C ATOM 256 OG SER A 17 -6.345 4.695 3.109 1.00 0.00 O ATOM 0 H SER A 17 -3.990 7.121 1.133 1.00 0.00 H new ATOM 0 HA SER A 17 -4.369 4.268 1.220 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.664 5.889 3.206 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.040 6.606 2.392 1.00 0.00 H new ATOM 0 HG SER A 17 -6.717 4.125 2.403 1.00 0.00 H new ATOM 262 N SER A 18 -6.222 5.588 -0.839 1.00 0.00 N ATOM 263 CA SER A 18 -7.026 5.270 -2.052 1.00 0.00 C ATOM 264 C SER A 18 -6.472 4.163 -3.010 1.00 0.00 C ATOM 265 O SER A 18 -7.268 3.692 -3.828 1.00 0.00 O ATOM 266 CB SER A 18 -7.176 6.579 -2.851 1.00 0.00 C ATOM 267 OG SER A 18 -7.854 7.570 -2.088 1.00 0.00 O ATOM 0 H SER A 18 -5.744 6.486 -0.907 1.00 0.00 H new ATOM 0 HA SER A 18 -7.962 4.852 -1.680 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.192 6.948 -3.139 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.726 6.386 -3.772 1.00 0.00 H new ATOM 0 HG SER A 18 -7.935 8.391 -2.617 1.00 0.00 H new ATOM 273 N ALA A 19 -5.170 3.774 -2.929 1.00 0.00 N ATOM 274 CA ALA A 19 -4.441 2.981 -3.954 1.00 0.00 C ATOM 275 C ALA A 19 -5.004 1.535 -4.155 1.00 0.00 C ATOM 276 O ALA A 19 -4.584 0.559 -3.515 1.00 0.00 O ATOM 277 CB ALA A 19 -2.967 2.962 -3.516 1.00 0.00 C ATOM 0 H ALA A 19 -4.585 4.010 -2.128 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.566 3.447 -4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.381 2.390 -4.236 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.588 3.983 -3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.886 2.499 -2.533 1.00 0.00 H new ATOM 283 N SER A 20 -5.988 1.458 -5.072 1.00 0.00 N ATOM 284 CA SER A 20 -6.669 0.141 -5.437 1.00 0.00 C ATOM 285 C SER A 20 -5.912 -0.956 -6.219 1.00 0.00 C ATOM 286 O SER A 20 -6.394 -2.080 -6.417 1.00 0.00 O ATOM 287 CB SER A 20 -7.947 0.419 -6.214 1.00 0.00 C ATOM 288 OG SER A 20 -8.661 -0.747 -6.627 1.00 0.00 O ATOM 0 H SER A 20 -6.345 2.265 -5.583 1.00 0.00 H new ATOM 0 HA SER A 20 -6.791 -0.288 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.605 1.032 -5.597 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.698 1.008 -7.097 1.00 0.00 H new ATOM 0 HG SER A 20 -8.132 -1.545 -6.419 1.00 0.00 H new ATOM 294 N CYS A 21 -4.631 -0.701 -6.352 1.00 0.00 N ATOM 295 CA CYS A 21 -3.528 -1.660 -5.986 1.00 0.00 C ATOM 296 C CYS A 21 -3.843 -2.722 -4.844 1.00 0.00 C ATOM 297 O CYS A 21 -3.312 -3.834 -4.928 1.00 0.00 O ATOM 298 CB CYS A 21 -2.311 -0.783 -5.580 1.00 0.00 C ATOM 299 SG CYS A 21 -0.903 -1.779 -5.000 1.00 0.00 S ATOM 0 H CYS A 21 -4.284 0.184 -6.721 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.354 -2.291 -6.857 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.000 -0.181 -6.433 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.611 -0.091 -4.794 1.00 0.00 H new ATOM 304 N CYS A 22 -4.657 -2.352 -3.808 1.00 0.00 N ATOM 305 CA CYS A 22 -4.817 -3.104 -2.556 1.00 0.00 C ATOM 306 C CYS A 22 -6.238 -3.766 -2.510 1.00 0.00 C ATOM 307 O CYS A 22 -6.325 -4.973 -2.746 1.00 0.00 O ATOM 308 CB CYS A 22 -4.309 -2.114 -1.471 1.00 0.00 C ATOM 309 SG CYS A 22 -2.597 -1.617 -1.756 1.00 0.00 S ATOM 0 H CYS A 22 -5.224 -1.504 -3.837 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.231 -4.010 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.946 -1.230 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.393 -2.579 -0.489 1.00 0.00 H new ATOM 314 N GLN A 23 -7.343 -3.015 -2.297 1.00 0.00 N ATOM 315 CA GLN A 23 -8.746 -3.205 -2.767 1.00 0.00 C ATOM 316 C GLN A 23 -9.008 -4.336 -3.821 1.00 0.00 C ATOM 317 O GLN A 23 -8.119 -4.590 -4.641 1.00 0.00 O ATOM 318 CB GLN A 23 -9.178 -1.818 -3.358 1.00 0.00 C ATOM 319 CG GLN A 23 -8.889 -0.483 -2.599 1.00 0.00 C ATOM 320 CD GLN A 23 -9.807 -0.204 -1.405 1.00 0.00 C ATOM 321 OE1 GLN A 23 -9.554 -0.659 -0.290 1.00 0.00 O ATOM 322 NE2 GLN A 23 -10.880 0.543 -1.611 1.00 0.00 N ATOM 0 H GLN A 23 -7.272 -2.169 -1.732 1.00 0.00 H new ATOM 0 HA GLN A 23 -9.328 -3.544 -1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.711 -1.732 -4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.255 -1.864 -3.520 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.857 -0.498 -2.249 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.974 0.344 -3.304 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.074 0.912 -2.542 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.513 0.750 -0.839 1.00 0.00 H new