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 -78:sc= 0.545 USER MOD Set 1.2: A 23 GLN : amide:sc= 0.48 K(o=1,f=-3.9!) 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 130:sc= 0.208 USER MOD Single : A 17 SER OG : rot -20:sc= 0.896 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.383 2.900 -0.818 1.00 0.00 N ATOM 52 CA CYS A 4 2.604 1.672 -0.477 1.00 0.00 C ATOM 53 C CYS A 4 2.620 0.444 -1.462 1.00 0.00 C ATOM 54 O CYS A 4 2.666 -0.702 -1.015 1.00 0.00 O ATOM 55 CB CYS A 4 1.181 2.382 -0.526 1.00 0.00 C ATOM 56 SG CYS A 4 0.903 3.591 -1.857 1.00 0.00 S ATOM 0 HA CYS A 4 2.972 1.176 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.419 1.607 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.021 2.886 0.427 1.00 0.00 H new ATOM 61 N CYS A 5 2.481 0.717 -2.767 1.00 0.00 N ATOM 62 CA CYS A 5 2.006 -0.308 -3.815 1.00 0.00 C ATOM 63 C CYS A 5 2.902 -1.519 -4.231 1.00 0.00 C ATOM 64 O CYS A 5 2.632 -2.243 -5.200 1.00 0.00 O ATOM 65 CB CYS A 5 1.767 0.578 -5.048 1.00 0.00 C ATOM 66 SG CYS A 5 0.631 -0.180 -6.226 1.00 0.00 S ATOM 0 H CYS A 5 2.683 1.635 -3.163 1.00 0.00 H new ATOM 0 HA CYS A 5 1.170 -0.846 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.367 1.541 -4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.719 0.776 -5.541 1.00 0.00 H new ATOM 71 N LEU A 6 3.945 -1.697 -3.446 1.00 0.00 N ATOM 72 CA LEU A 6 5.197 -2.362 -3.835 1.00 0.00 C ATOM 73 C LEU A 6 5.467 -3.540 -2.847 1.00 0.00 C ATOM 74 O LEU A 6 4.806 -3.735 -1.819 1.00 0.00 O ATOM 75 CB LEU A 6 6.299 -1.227 -3.879 1.00 0.00 C ATOM 76 CG LEU A 6 7.508 -1.291 -4.883 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.475 -2.478 -4.854 1.00 0.00 C ATOM 78 CD2 LEU A 6 7.175 -0.898 -6.352 1.00 0.00 C ATOM 0 H LEU A 6 3.956 -1.374 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 6 5.177 -2.831 -4.819 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.779 -0.288 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.723 -1.159 -2.877 1.00 0.00 H new ATOM 0 HG LEU A 6 8.087 -0.497 -4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.240 -2.343 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.948 -2.538 -3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.926 -3.399 -5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.075 -0.975 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.412 -1.570 -6.744 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.805 0.127 -6.379 1.00 0.00 H new ATOM 90 N TYR A 7 6.493 -4.341 -3.214 1.00 0.00 N ATOM 91 CA TYR A 7 7.113 -5.496 -2.441 1.00 0.00 C ATOM 92 C TYR A 7 6.240 -6.789 -2.307 1.00 0.00 C ATOM 93 O TYR A 7 6.643 -7.796 -1.709 1.00 0.00 O ATOM 94 CB TYR A 7 7.662 -5.066 -1.074 1.00 0.00 C ATOM 95 CG TYR A 7 8.928 -4.176 -1.096 1.00 0.00 C ATOM 96 CD1 TYR A 7 10.199 -4.738 -1.134 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.804 -2.791 -1.096 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.321 -3.933 -1.156 1.00 0.00 C ATOM 99 CE2 TYR A 7 9.931 -1.992 -1.124 1.00 0.00 C ATOM 100 CZ TYR A 7 11.187 -2.560 -1.149 1.00 0.00 C ATOM 101 OH TYR A 7 12.300 -1.763 -1.181 1.00 0.00 O ATOM 0 H TYR A 7 6.956 -4.208 -4.113 1.00 0.00 H new ATOM 0 HA TYR A 7 7.944 -5.788 -3.082 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.876 -4.530 -0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.884 -5.963 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 7 10.310 -5.812 -1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.824 -2.338 -1.074 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.304 -4.379 -1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.827 -0.917 -1.126 1.00 0.00 H new ATOM 0 HH TYR A 7 12.028 -0.821 -1.172 1.00 0.00 H new ATOM 111 N GLY A 8 5.075 -6.698 -2.923 1.00 0.00 N ATOM 112 CA GLY A 8 3.967 -7.657 -2.837 1.00 0.00 C ATOM 113 C GLY A 8 3.152 -7.740 -1.513 1.00 0.00 C ATOM 114 O GLY A 8 2.609 -8.823 -1.271 1.00 0.00 O ATOM 0 H GLY A 8 4.856 -5.911 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.268 -7.428 -3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.372 -8.649 -3.039 1.00 0.00 H new ATOM 118 N LYS A 9 3.043 -6.659 -0.693 1.00 0.00 N ATOM 119 CA LYS A 9 2.223 -6.650 0.564 1.00 0.00 C ATOM 120 C LYS A 9 1.388 -5.330 0.516 1.00 0.00 C ATOM 121 O LYS A 9 1.894 -4.276 0.109 1.00 0.00 O ATOM 122 CB LYS A 9 3.190 -6.696 1.783 1.00 0.00 C ATOM 123 CG LYS A 9 2.546 -6.979 3.172 1.00 0.00 C ATOM 124 CD LYS A 9 3.498 -7.059 4.393 1.00 0.00 C ATOM 125 CE LYS A 9 3.895 -5.721 5.051 1.00 0.00 C ATOM 126 NZ LYS A 9 4.774 -5.949 6.209 1.00 0.00 N ATOM 0 H LYS A 9 3.514 -5.773 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 9 1.554 -7.505 0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.942 -7.462 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.714 -5.742 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.810 -6.199 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.002 -7.921 3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.027 -7.685 5.151 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.410 -7.568 4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.402 -5.089 4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.999 -5.187 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.029 -5.036 6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.278 -6.534 6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.637 -6.439 5.898 1.00 0.00 H new ATOM 140 N CYS A 10 0.133 -5.412 0.990 1.00 0.00 N ATOM 141 CA CYS A 10 -0.880 -4.391 0.834 1.00 0.00 C ATOM 142 C CYS A 10 -0.829 -3.322 1.960 1.00 0.00 C ATOM 143 O CYS A 10 -1.202 -3.629 3.102 1.00 0.00 O ATOM 144 CB CYS A 10 -2.104 -5.339 0.863 1.00 0.00 C ATOM 145 SG CYS A 10 -2.100 -6.754 -0.266 1.00 0.00 S ATOM 0 H CYS A 10 -0.201 -6.225 1.508 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.821 -3.744 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.208 -5.721 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.993 -4.745 0.653 1.00 0.00 H new ATOM 150 N ARG A 11 -0.385 -2.079 1.639 1.00 0.00 N ATOM 151 CA ARG A 11 -0.376 -0.968 2.586 1.00 0.00 C ATOM 152 C ARG A 11 -1.295 0.154 2.006 1.00 0.00 C ATOM 153 O ARG A 11 -1.434 0.347 0.791 1.00 0.00 O ATOM 154 CB ARG A 11 1.078 -0.553 2.847 1.00 0.00 C ATOM 155 CG ARG A 11 2.264 -1.553 3.071 1.00 0.00 C ATOM 156 CD ARG A 11 3.014 -1.969 1.785 1.00 0.00 C ATOM 157 NE ARG A 11 4.005 -0.914 1.507 1.00 0.00 N ATOM 158 CZ ARG A 11 5.268 -1.073 1.025 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.822 -2.238 0.661 1.00 0.00 N ATOM 160 NH2 ARG A 11 6.018 0.002 0.902 1.00 0.00 N ATOM 0 H ARG A 11 -0.027 -1.834 0.716 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.782 -1.230 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.368 0.074 2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.055 0.088 3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.977 -1.100 3.760 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.878 -2.450 3.556 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.504 -2.933 1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.320 -2.077 0.951 1.00 0.00 H new ATOM 0 HE ARG A 11 3.711 0.044 1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.286 -3.103 0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.779 -2.260 0.309 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.647 0.915 1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.970 -0.078 0.544 1.00 0.00 H new ATOM 174 N ARG A 12 -1.855 0.919 2.949 1.00 0.00 N ATOM 175 CA ARG A 12 -2.508 2.233 2.757 1.00 0.00 C ATOM 176 C ARG A 12 -1.988 3.209 3.872 1.00 0.00 C ATOM 177 O ARG A 12 -2.685 3.420 4.873 1.00 0.00 O ATOM 178 CB ARG A 12 -4.051 1.997 2.581 1.00 0.00 C ATOM 179 CG ARG A 12 -4.928 1.684 3.812 1.00 0.00 C ATOM 180 CD ARG A 12 -6.391 1.271 3.557 1.00 0.00 C ATOM 181 NE ARG A 12 -7.286 2.422 3.248 1.00 0.00 N ATOM 182 CZ ARG A 12 -8.644 2.411 3.260 1.00 0.00 C ATOM 183 NH1 ARG A 12 -9.424 1.360 3.553 1.00 0.00 N ATOM 184 NH2 ARG A 12 -9.254 3.541 2.956 1.00 0.00 N ATOM 0 H ARG A 12 -1.869 0.627 3.926 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.243 2.758 1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.463 2.888 2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.175 1.174 1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.446 0.884 4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.934 2.565 4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.422 0.564 2.728 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.772 0.750 4.435 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.835 3.304 3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.002 0.464 3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.439 1.457 3.533 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.706 4.370 2.726 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.273 3.585 2.951 1.00 0.00 H new ATOM 198 N TYR A 13 -0.752 3.757 3.728 1.00 0.00 N ATOM 199 CA TYR A 13 0.010 4.343 4.870 1.00 0.00 C ATOM 200 C TYR A 13 0.208 5.919 4.874 1.00 0.00 C ATOM 201 O TYR A 13 -0.417 6.527 4.004 1.00 0.00 O ATOM 202 CB TYR A 13 1.413 3.564 4.925 1.00 0.00 C ATOM 203 CG TYR A 13 2.337 3.330 3.706 1.00 0.00 C ATOM 204 CD1 TYR A 13 2.727 4.387 2.885 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.078 2.155 3.687 1.00 0.00 C ATOM 206 CE1 TYR A 13 3.865 4.287 2.110 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.214 2.069 2.928 1.00 0.00 C ATOM 208 CZ TYR A 13 4.627 3.136 2.178 1.00 0.00 C ATOM 209 OH TYR A 13 5.826 3.017 1.545 1.00 0.00 O ATOM 0 H TYR A 13 -0.261 3.806 2.835 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.592 4.202 5.768 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.018 4.086 5.666 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.194 2.576 5.331 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.135 5.290 2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.757 1.307 4.273 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.156 5.098 1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.787 1.154 2.921 1.00 0.00 H new ATOM 0 HH TYR A 13 6.498 2.688 2.177 1.00 0.00 H new ATOM 234 N GLY A 15 1.409 8.185 2.974 1.00 0.00 N ATOM 235 CA GLY A 15 1.341 8.958 1.739 1.00 0.00 C ATOM 236 C GLY A 15 0.490 8.425 0.559 1.00 0.00 C ATOM 237 O GLY A 15 0.857 8.749 -0.575 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.965 9.949 1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.361 9.087 1.376 1.00 0.00 H new ATOM 241 N CYS A 16 -0.581 7.614 0.781 1.00 0.00 N ATOM 242 CA CYS A 16 -1.197 6.750 -0.274 1.00 0.00 C ATOM 243 C CYS A 16 -2.757 6.656 -0.251 1.00 0.00 C ATOM 244 O CYS A 16 -3.288 6.173 -1.253 1.00 0.00 O ATOM 245 CB CYS A 16 -0.664 5.334 0.050 1.00 0.00 C ATOM 246 SG CYS A 16 -0.861 4.378 -1.455 1.00 0.00 S ATOM 0 H CYS A 16 -1.041 7.538 1.688 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.943 7.167 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.382 5.371 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.221 4.886 0.873 1.00 0.00 H new ATOM 251 N SER A 17 -3.453 6.969 0.877 1.00 0.00 N ATOM 252 CA SER A 17 -4.404 6.003 1.529 1.00 0.00 C ATOM 253 C SER A 17 -5.781 5.664 0.861 1.00 0.00 C ATOM 254 O SER A 17 -6.602 4.928 1.423 1.00 0.00 O ATOM 255 CB SER A 17 -4.607 6.506 2.982 1.00 0.00 C ATOM 256 OG SER A 17 -5.441 5.621 3.723 1.00 0.00 O ATOM 0 H SER A 17 -3.381 7.868 1.354 1.00 0.00 H new ATOM 0 HA SER A 17 -3.917 5.033 1.429 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.640 6.597 3.476 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.052 7.501 2.966 1.00 0.00 H new ATOM 0 HG SER A 17 -5.963 5.068 3.104 1.00 0.00 H new ATOM 262 N SER A 18 -5.919 6.103 -0.383 1.00 0.00 N ATOM 263 CA SER A 18 -6.746 5.422 -1.434 1.00 0.00 C ATOM 264 C SER A 18 -6.292 3.994 -1.950 1.00 0.00 C ATOM 265 O SER A 18 -6.956 3.449 -2.840 1.00 0.00 O ATOM 266 CB SER A 18 -6.756 6.397 -2.632 1.00 0.00 C ATOM 267 OG SER A 18 -7.319 7.659 -2.289 1.00 0.00 O ATOM 0 H SER A 18 -5.463 6.951 -0.719 1.00 0.00 H new ATOM 0 HA SER A 18 -7.709 5.209 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.737 6.540 -2.991 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.324 5.958 -3.452 1.00 0.00 H new ATOM 0 HG SER A 18 -7.305 8.247 -3.073 1.00 0.00 H new ATOM 273 N ALA A 19 -5.210 3.401 -1.390 1.00 0.00 N ATOM 274 CA ALA A 19 -4.352 2.350 -2.003 1.00 0.00 C ATOM 275 C ALA A 19 -5.059 1.010 -2.369 1.00 0.00 C ATOM 276 O ALA A 19 -5.076 0.023 -1.615 1.00 0.00 O ATOM 277 CB ALA A 19 -3.195 2.083 -1.017 1.00 0.00 C ATOM 0 H ALA A 19 -4.894 3.652 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.021 2.736 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.538 1.316 -1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.629 3.002 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.600 1.743 -0.064 1.00 0.00 H new ATOM 283 N SER A 20 -5.638 1.042 -3.572 1.00 0.00 N ATOM 284 CA SER A 20 -6.316 -0.145 -4.145 1.00 0.00 C ATOM 285 C SER A 20 -5.441 -1.264 -4.795 1.00 0.00 C ATOM 286 O SER A 20 -5.982 -2.301 -5.180 1.00 0.00 O ATOM 287 CB SER A 20 -7.230 0.336 -5.256 1.00 0.00 C ATOM 288 OG SER A 20 -8.189 1.293 -4.820 1.00 0.00 O ATOM 0 H SER A 20 -5.656 1.867 -4.172 1.00 0.00 H new ATOM 0 HA SER A 20 -6.789 -0.603 -3.276 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.626 0.773 -6.051 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.750 -0.520 -5.686 1.00 0.00 H new ATOM 0 HG SER A 20 -8.917 0.836 -4.350 1.00 0.00 H new ATOM 294 N CYS A 21 -4.137 -1.055 -4.984 1.00 0.00 N ATOM 295 CA CYS A 21 -3.130 -2.026 -5.520 1.00 0.00 C ATOM 296 C CYS A 21 -3.287 -3.576 -5.279 1.00 0.00 C ATOM 297 O CYS A 21 -2.718 -4.349 -6.056 1.00 0.00 O ATOM 298 CB CYS A 21 -1.826 -1.503 -4.883 1.00 0.00 C ATOM 299 SG CYS A 21 -1.277 0.037 -5.642 1.00 0.00 S ATOM 0 H CYS A 21 -3.711 -0.156 -4.759 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.216 -2.031 -6.607 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.981 -1.346 -3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.045 -2.256 -4.985 1.00 0.00 H new ATOM 304 N CYS A 22 -4.023 -3.982 -4.226 1.00 0.00 N ATOM 305 CA CYS A 22 -4.226 -5.385 -3.794 1.00 0.00 C ATOM 306 C CYS A 22 -5.566 -6.021 -4.288 1.00 0.00 C ATOM 307 O CYS A 22 -5.503 -7.037 -4.987 1.00 0.00 O ATOM 308 CB CYS A 22 -3.910 -5.385 -2.274 1.00 0.00 C ATOM 309 SG CYS A 22 -2.204 -5.919 -2.059 1.00 0.00 S ATOM 0 H CYS A 22 -4.513 -3.318 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.551 -6.090 -4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.053 -4.389 -1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.588 -6.054 -1.744 1.00 0.00 H new ATOM 314 N GLN A 23 -6.753 -5.433 -4.016 1.00 0.00 N ATOM 315 CA GLN A 23 -8.028 -5.476 -4.786 1.00 0.00 C ATOM 316 C GLN A 23 -7.957 -6.011 -6.259 1.00 0.00 C ATOM 317 O GLN A 23 -6.935 -5.772 -6.912 1.00 0.00 O ATOM 318 CB GLN A 23 -8.552 -3.999 -4.800 1.00 0.00 C ATOM 319 CG GLN A 23 -8.563 -3.122 -3.501 1.00 0.00 C ATOM 320 CD GLN A 23 -9.705 -2.103 -3.369 1.00 0.00 C ATOM 321 OE1 GLN A 23 -9.595 -0.958 -3.803 1.00 0.00 O ATOM 322 NE2 GLN A 23 -10.817 -2.498 -2.770 1.00 0.00 N ATOM 0 H GLN A 23 -6.858 -4.863 -3.177 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.677 -6.198 -4.292 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.961 -3.460 -5.541 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.577 -4.030 -5.170 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.600 -3.789 -2.640 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.617 -2.583 -3.446 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.894 -3.451 -2.415 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.597 -1.849 -2.664 1.00 0.00 H new