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= 0.0892 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.101 K(o=-0.012,f=-0.62) 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 -66:sc= 0.4 USER MOD Single : A 17 SER OG : rot -28:sc= 0.703 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.166 3.062 -1.726 1.00 0.00 N ATOM 52 CA CYS A 4 1.937 2.318 -1.227 1.00 0.00 C ATOM 53 C CYS A 4 1.826 0.807 -1.651 1.00 0.00 C ATOM 54 O CYS A 4 1.245 0.023 -0.893 1.00 0.00 O ATOM 55 CB CYS A 4 0.692 3.086 -1.773 1.00 0.00 C ATOM 56 SG CYS A 4 -0.760 2.483 -0.892 1.00 0.00 S ATOM 0 HA CYS A 4 2.006 2.294 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.810 4.159 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.583 2.923 -2.845 1.00 0.00 H new ATOM 61 N CYS A 5 2.315 0.457 -2.862 1.00 0.00 N ATOM 62 CA CYS A 5 1.985 -0.878 -3.525 1.00 0.00 C ATOM 63 C CYS A 5 3.079 -1.918 -3.876 1.00 0.00 C ATOM 64 O CYS A 5 2.788 -3.035 -4.324 1.00 0.00 O ATOM 65 CB CYS A 5 1.228 -0.508 -4.809 1.00 0.00 C ATOM 66 SG CYS A 5 0.089 -1.848 -5.169 1.00 0.00 S ATOM 0 H CYS A 5 2.932 1.053 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 5 1.454 -1.428 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.688 0.430 -4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.923 -0.363 -5.636 1.00 0.00 H new ATOM 71 N LEU A 6 4.298 -1.496 -3.642 1.00 0.00 N ATOM 72 CA LEU A 6 5.538 -2.138 -4.091 1.00 0.00 C ATOM 73 C LEU A 6 6.062 -3.083 -2.965 1.00 0.00 C ATOM 74 O LEU A 6 5.583 -3.122 -1.825 1.00 0.00 O ATOM 75 CB LEU A 6 6.486 -0.951 -4.514 1.00 0.00 C ATOM 76 CG LEU A 6 7.570 -1.124 -5.635 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.719 -2.116 -5.452 1.00 0.00 C ATOM 78 CD2 LEU A 6 7.040 -1.154 -7.098 1.00 0.00 C ATOM 0 H LEU A 6 4.476 -0.648 -3.104 1.00 0.00 H new ATOM 0 HA LEU A 6 5.434 -2.800 -4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.843 -0.126 -4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.010 -0.629 -3.614 1.00 0.00 H new ATOM 0 HG LEU A 6 8.052 -0.164 -5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.363 -2.093 -6.331 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.299 -1.843 -4.570 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.316 -3.120 -5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.877 -1.277 -7.786 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.347 -1.987 -7.217 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.525 -0.219 -7.318 1.00 0.00 H new ATOM 90 N TYR A 7 7.086 -3.867 -3.356 1.00 0.00 N ATOM 91 CA TYR A 7 7.939 -4.802 -2.521 1.00 0.00 C ATOM 92 C TYR A 7 7.286 -6.159 -2.129 1.00 0.00 C ATOM 93 O TYR A 7 7.975 -7.095 -1.709 1.00 0.00 O ATOM 94 CB TYR A 7 8.597 -4.127 -1.311 1.00 0.00 C ATOM 95 CG TYR A 7 9.729 -3.118 -1.633 1.00 0.00 C ATOM 96 CD1 TYR A 7 11.037 -3.548 -1.836 1.00 0.00 C ATOM 97 CD2 TYR A 7 9.442 -1.761 -1.750 1.00 0.00 C ATOM 98 CE1 TYR A 7 12.034 -2.643 -2.137 1.00 0.00 C ATOM 99 CE2 TYR A 7 10.445 -0.863 -2.062 1.00 0.00 C ATOM 100 CZ TYR A 7 11.740 -1.301 -2.248 1.00 0.00 C ATOM 101 OH TYR A 7 12.728 -0.405 -2.560 1.00 0.00 O ATOM 0 H TYR A 7 7.378 -3.881 -4.333 1.00 0.00 H new ATOM 0 HA TYR A 7 8.731 -5.066 -3.222 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.824 -3.608 -0.744 1.00 0.00 H new ATOM 0 HB3 TYR A 7 9.002 -4.903 -0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 7 11.274 -4.599 -1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.433 -1.409 -1.597 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.047 -2.987 -2.286 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.214 0.187 -2.161 1.00 0.00 H new ATOM 0 HH TYR A 7 12.350 0.498 -2.600 1.00 0.00 H new ATOM 111 N GLY A 8 5.982 -6.216 -2.349 1.00 0.00 N ATOM 112 CA GLY A 8 5.170 -7.446 -2.459 1.00 0.00 C ATOM 113 C GLY A 8 3.980 -7.655 -1.489 1.00 0.00 C ATOM 114 O GLY A 8 3.259 -8.640 -1.680 1.00 0.00 O ATOM 0 H GLY A 8 5.422 -5.371 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.777 -7.490 -3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.843 -8.295 -2.341 1.00 0.00 H new ATOM 118 N LYS A 9 3.780 -6.764 -0.492 1.00 0.00 N ATOM 119 CA LYS A 9 2.627 -6.832 0.476 1.00 0.00 C ATOM 120 C LYS A 9 2.158 -5.361 0.681 1.00 0.00 C ATOM 121 O LYS A 9 2.990 -4.485 0.960 1.00 0.00 O ATOM 122 CB LYS A 9 3.092 -7.480 1.814 1.00 0.00 C ATOM 123 CG LYS A 9 1.966 -7.900 2.807 1.00 0.00 C ATOM 124 CD LYS A 9 2.400 -8.592 4.123 1.00 0.00 C ATOM 125 CE LYS A 9 2.826 -7.667 5.283 1.00 0.00 C ATOM 126 NZ LYS A 9 3.184 -8.454 6.473 1.00 0.00 N ATOM 0 H LYS A 9 4.403 -5.974 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 9 1.809 -7.448 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.687 -8.363 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.752 -6.778 2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.396 -7.008 3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.286 -8.571 2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.574 -9.214 4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.231 -9.261 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.676 -7.058 4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.014 -6.982 5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.467 -7.813 7.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.364 -9.017 6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.974 -9.090 6.244 1.00 0.00 H new ATOM 140 N CYS A 10 0.831 -5.117 0.609 1.00 0.00 N ATOM 141 CA CYS A 10 0.269 -3.820 0.335 1.00 0.00 C ATOM 142 C CYS A 10 0.130 -2.940 1.619 1.00 0.00 C ATOM 143 O CYS A 10 -0.678 -3.278 2.495 1.00 0.00 O ATOM 144 CB CYS A 10 -1.070 -4.260 -0.300 1.00 0.00 C ATOM 145 SG CYS A 10 -1.203 -5.741 -1.356 1.00 0.00 S ATOM 0 H CYS A 10 0.127 -5.843 0.745 1.00 0.00 H new ATOM 0 HA CYS A 10 0.865 -3.163 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.776 -4.395 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.427 -3.418 -0.894 1.00 0.00 H new ATOM 150 N ARG A 11 0.871 -1.809 1.706 1.00 0.00 N ATOM 151 CA ARG A 11 0.775 -0.806 2.756 1.00 0.00 C ATOM 152 C ARG A 11 -0.270 0.245 2.331 1.00 0.00 C ATOM 153 O ARG A 11 -0.151 0.890 1.288 1.00 0.00 O ATOM 154 CB ARG A 11 2.152 -0.156 2.968 1.00 0.00 C ATOM 155 CG ARG A 11 3.134 0.290 1.827 1.00 0.00 C ATOM 156 CD ARG A 11 4.080 -0.803 1.278 1.00 0.00 C ATOM 157 NE ARG A 11 5.036 -1.147 2.358 1.00 0.00 N ATOM 158 CZ ARG A 11 5.725 -2.307 2.505 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.920 -3.227 1.550 1.00 0.00 N ATOM 160 NH2 ARG A 11 6.269 -2.538 3.684 1.00 0.00 N ATOM 0 H ARG A 11 1.578 -1.575 1.009 1.00 0.00 H new ATOM 0 HA ARG A 11 0.464 -1.261 3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.971 0.735 3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.716 -0.851 3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.543 0.680 0.998 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.742 1.114 2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.513 -1.683 0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.610 -0.444 0.396 1.00 0.00 H new ATOM 0 HE ARG A 11 5.193 -0.433 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.534 -3.083 0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.454 -4.071 1.756 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.162 -1.858 4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.797 -3.396 3.843 1.00 0.00 H new ATOM 174 N ARG A 12 -1.255 0.372 3.207 1.00 0.00 N ATOM 175 CA ARG A 12 -2.206 1.486 3.305 1.00 0.00 C ATOM 176 C ARG A 12 -1.682 2.452 4.418 1.00 0.00 C ATOM 177 O ARG A 12 -2.063 2.316 5.586 1.00 0.00 O ATOM 178 CB ARG A 12 -3.676 0.947 3.410 1.00 0.00 C ATOM 179 CG ARG A 12 -4.127 0.221 4.700 1.00 0.00 C ATOM 180 CD ARG A 12 -5.531 -0.415 4.704 1.00 0.00 C ATOM 181 NE ARG A 12 -6.628 0.574 4.908 1.00 0.00 N ATOM 182 CZ ARG A 12 -7.930 0.289 5.170 1.00 0.00 C ATOM 183 NH1 ARG A 12 -8.462 -0.936 5.292 1.00 0.00 N ATOM 184 NH2 ARG A 12 -8.748 1.314 5.318 1.00 0.00 N ATOM 0 H ARG A 12 -1.428 -0.341 3.916 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.264 2.099 2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.346 1.793 3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.834 0.262 2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.402 -0.563 4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.079 0.935 5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.690 -0.933 3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.579 -1.167 5.491 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.376 1.560 4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.872 -1.761 5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.457 -1.043 5.491 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.393 2.266 5.234 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.736 1.154 5.516 1.00 0.00 H new ATOM 198 N TYR A 13 -0.774 3.375 4.040 1.00 0.00 N ATOM 199 CA TYR A 13 0.067 4.154 4.987 1.00 0.00 C ATOM 200 C TYR A 13 0.038 5.730 4.819 1.00 0.00 C ATOM 201 O TYR A 13 -0.527 6.125 3.798 1.00 0.00 O ATOM 202 CB TYR A 13 1.586 3.677 4.753 1.00 0.00 C ATOM 203 CG TYR A 13 2.320 3.801 3.372 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.741 4.397 2.258 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.681 3.506 3.309 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.481 4.750 1.166 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.431 3.865 2.207 1.00 0.00 C ATOM 208 CZ TYR A 13 3.833 4.562 1.171 1.00 0.00 C ATOM 209 OH TYR A 13 4.526 5.121 0.136 1.00 0.00 O ATOM 0 H TYR A 13 -0.598 3.606 3.062 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.336 3.959 5.981 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.195 4.220 5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.625 2.624 5.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.678 4.586 2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.154 2.991 4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.997 5.177 0.300 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.478 3.604 2.153 1.00 0.00 H new ATOM 0 HH TYR A 13 4.280 4.674 -0.701 1.00 0.00 H new ATOM 234 N GLY A 15 -0.217 8.808 3.557 1.00 0.00 N ATOM 235 CA GLY A 15 -0.768 9.452 2.346 1.00 0.00 C ATOM 236 C GLY A 15 -0.685 8.718 0.985 1.00 0.00 C ATOM 237 O GLY A 15 -0.382 9.324 -0.046 1.00 0.00 O ATOM 0 HA2 GLY A 15 -1.820 9.664 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.266 10.412 2.230 1.00 0.00 H new ATOM 241 N CYS A 16 -1.060 7.446 1.045 1.00 0.00 N ATOM 242 CA CYS A 16 -1.573 6.629 -0.098 1.00 0.00 C ATOM 243 C CYS A 16 -3.075 6.857 -0.436 1.00 0.00 C ATOM 244 O CYS A 16 -3.464 6.565 -1.566 1.00 0.00 O ATOM 245 CB CYS A 16 -1.336 5.189 0.429 1.00 0.00 C ATOM 246 SG CYS A 16 -2.064 3.962 -0.663 1.00 0.00 S ATOM 0 H CYS A 16 -1.022 6.916 1.915 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.077 6.878 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.266 5.006 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.764 5.090 1.426 1.00 0.00 H new ATOM 251 N SER A 17 -3.930 7.230 0.534 1.00 0.00 N ATOM 252 CA SER A 17 -4.942 6.265 1.073 1.00 0.00 C ATOM 253 C SER A 17 -6.227 5.984 0.240 1.00 0.00 C ATOM 254 O SER A 17 -7.076 5.174 0.634 1.00 0.00 O ATOM 255 CB SER A 17 -5.302 6.731 2.503 1.00 0.00 C ATOM 256 OG SER A 17 -6.206 5.826 3.127 1.00 0.00 O ATOM 0 H SER A 17 -3.953 8.158 0.958 1.00 0.00 H new ATOM 0 HA SER A 17 -4.454 5.291 1.035 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.394 6.813 3.101 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.748 7.725 2.463 1.00 0.00 H new ATOM 0 HG SER A 17 -6.749 5.382 2.443 1.00 0.00 H new ATOM 262 N SER A 18 -6.254 6.580 -0.946 1.00 0.00 N ATOM 263 CA SER A 18 -7.001 6.065 -2.123 1.00 0.00 C ATOM 264 C SER A 18 -6.441 4.758 -2.773 1.00 0.00 C ATOM 265 O SER A 18 -7.285 4.032 -3.307 1.00 0.00 O ATOM 266 CB SER A 18 -7.086 7.192 -3.168 1.00 0.00 C ATOM 267 OG SER A 18 -7.849 8.276 -2.654 1.00 0.00 O ATOM 0 H SER A 18 -5.755 7.449 -1.136 1.00 0.00 H new ATOM 0 HA SER A 18 -7.983 5.769 -1.754 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.084 7.533 -3.429 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.543 6.816 -4.083 1.00 0.00 H new ATOM 0 HG SER A 18 -7.897 8.989 -3.324 1.00 0.00 H new ATOM 273 N ALA A 19 -5.102 4.458 -2.745 1.00 0.00 N ATOM 274 CA ALA A 19 -4.518 3.375 -3.584 1.00 0.00 C ATOM 275 C ALA A 19 -4.792 1.982 -2.949 1.00 0.00 C ATOM 276 O ALA A 19 -3.999 1.404 -2.190 1.00 0.00 O ATOM 277 CB ALA A 19 -3.010 3.557 -3.841 1.00 0.00 C ATOM 0 H ALA A 19 -4.424 4.945 -2.159 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.013 3.436 -4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.644 2.736 -4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.840 4.502 -4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.477 3.562 -2.890 1.00 0.00 H new ATOM 283 N SER A 20 -5.959 1.455 -3.335 1.00 0.00 N ATOM 284 CA SER A 20 -6.340 0.013 -3.197 1.00 0.00 C ATOM 285 C SER A 20 -5.206 -1.009 -3.576 1.00 0.00 C ATOM 286 O SER A 20 -4.713 -1.743 -2.720 1.00 0.00 O ATOM 287 CB SER A 20 -7.609 -0.173 -4.078 1.00 0.00 C ATOM 288 OG SER A 20 -7.399 0.210 -5.434 1.00 0.00 O ATOM 0 H SER A 20 -6.694 2.018 -3.764 1.00 0.00 H new ATOM 0 HA SER A 20 -6.527 -0.213 -2.147 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.920 -1.217 -4.044 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.425 0.416 -3.661 1.00 0.00 H new ATOM 0 HG SER A 20 -8.224 0.072 -5.944 1.00 0.00 H new ATOM 294 N CYS A 21 -4.810 -0.933 -4.863 1.00 0.00 N ATOM 295 CA CYS A 21 -3.770 -1.736 -5.618 1.00 0.00 C ATOM 296 C CYS A 21 -3.289 -3.137 -5.075 1.00 0.00 C ATOM 297 O CYS A 21 -2.152 -3.566 -5.296 1.00 0.00 O ATOM 298 CB CYS A 21 -2.687 -0.661 -5.898 1.00 0.00 C ATOM 299 SG CYS A 21 -1.168 -1.311 -6.625 1.00 0.00 S ATOM 0 H CYS A 21 -5.241 -0.245 -5.480 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.198 -2.188 -6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.103 0.092 -6.567 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.442 -0.156 -4.963 1.00 0.00 H new ATOM 304 N CYS A 22 -4.231 -3.881 -4.448 1.00 0.00 N ATOM 305 CA CYS A 22 -3.981 -5.209 -3.788 1.00 0.00 C ATOM 306 C CYS A 22 -5.073 -6.327 -3.956 1.00 0.00 C ATOM 307 O CYS A 22 -4.690 -7.496 -3.964 1.00 0.00 O ATOM 308 CB CYS A 22 -3.930 -4.896 -2.305 1.00 0.00 C ATOM 309 SG CYS A 22 -3.146 -6.209 -1.369 1.00 0.00 S ATOM 0 H CYS A 22 -5.204 -3.582 -4.379 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.086 -5.618 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.385 -3.965 -2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.942 -4.739 -1.932 1.00 0.00 H new ATOM 314 N GLN A 23 -6.388 -6.099 -4.186 1.00 0.00 N ATOM 315 CA GLN A 23 -7.296 -5.269 -3.349 1.00 0.00 C ATOM 316 C GLN A 23 -8.522 -6.101 -2.861 1.00 0.00 C ATOM 317 O GLN A 23 -9.042 -6.924 -3.621 1.00 0.00 O ATOM 318 CB GLN A 23 -7.705 -3.948 -4.121 1.00 0.00 C ATOM 319 CG GLN A 23 -7.269 -3.504 -5.564 1.00 0.00 C ATOM 320 CD GLN A 23 -8.205 -2.615 -6.418 1.00 0.00 C ATOM 321 OE1 GLN A 23 -9.279 -2.182 -5.999 1.00 0.00 O ATOM 322 NE2 GLN A 23 -7.795 -2.331 -7.642 1.00 0.00 N ATOM 0 H GLN A 23 -6.867 -6.503 -4.991 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.766 -4.955 -2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.795 -3.955 -4.141 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.403 -3.130 -3.467 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.320 -2.976 -5.468 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.073 -4.411 -6.136 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.904 -2.695 -7.979 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.370 -1.748 -8.250 1.00 0.00 H new