USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 139 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= 0.035 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 -4.064 2.566 0.305 1.00 0.00 N ATOM 52 CA CYS A 4 -2.809 1.891 -0.072 1.00 0.00 C ATOM 53 C CYS A 4 -2.782 0.378 0.216 1.00 0.00 C ATOM 54 O CYS A 4 -2.137 -0.334 -0.561 1.00 0.00 O ATOM 55 CB CYS A 4 -1.567 2.519 0.525 1.00 0.00 C ATOM 56 SG CYS A 4 -0.280 1.798 -0.493 1.00 0.00 S ATOM 0 HA CYS A 4 -2.791 2.033 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.584 3.607 0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.446 2.268 1.579 1.00 0.00 H new ATOM 61 N CYS A 5 -3.448 -0.126 1.283 1.00 0.00 N ATOM 62 CA CYS A 5 -3.648 -1.559 1.424 1.00 0.00 C ATOM 63 C CYS A 5 -5.070 -1.817 0.909 1.00 0.00 C ATOM 64 O CYS A 5 -6.081 -1.626 1.597 1.00 0.00 O ATOM 65 CB CYS A 5 -3.481 -1.976 2.886 1.00 0.00 C ATOM 66 SG CYS A 5 -2.022 -1.255 3.661 1.00 0.00 S ATOM 0 H CYS A 5 -3.842 0.438 2.036 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.919 -2.143 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.368 -1.679 3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.417 -3.063 2.943 1.00 0.00 H new ATOM 71 N LEU A 6 -5.093 -2.191 -0.366 1.00 0.00 N ATOM 72 CA LEU A 6 -6.295 -2.586 -1.057 1.00 0.00 C ATOM 73 C LEU A 6 -6.122 -4.091 -1.216 1.00 0.00 C ATOM 74 O LEU A 6 -5.093 -4.621 -1.664 1.00 0.00 O ATOM 75 CB LEU A 6 -6.318 -1.970 -2.451 1.00 0.00 C ATOM 76 CG LEU A 6 -7.657 -2.016 -3.172 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.843 -1.323 -2.469 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.524 -1.540 -4.609 1.00 0.00 C ATOM 0 H LEU A 6 -4.257 -2.226 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.202 -2.285 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.004 -0.929 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.577 -2.481 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.922 -3.073 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.739 -1.425 -3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.012 -1.788 -1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.617 -0.266 -2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.497 -1.584 -5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.159 -0.513 -4.620 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.821 -2.181 -5.141 1.00 0.00 H new ATOM 90 N TYR A 7 -7.208 -4.745 -0.852 1.00 0.00 N ATOM 91 CA TYR A 7 -7.286 -6.212 -0.716 1.00 0.00 C ATOM 92 C TYR A 7 -6.377 -6.828 0.432 1.00 0.00 C ATOM 93 O TYR A 7 -5.958 -7.989 0.395 1.00 0.00 O ATOM 94 CB TYR A 7 -6.985 -6.852 -2.092 1.00 0.00 C ATOM 95 CG TYR A 7 -7.477 -6.275 -3.450 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.789 -5.839 -3.652 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.512 -6.009 -4.437 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.128 -5.145 -4.813 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.853 -5.321 -5.595 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.163 -4.894 -5.786 1.00 0.00 C ATOM 101 OH TYR A 7 -8.488 -4.171 -6.904 1.00 0.00 O ATOM 0 H TYR A 7 -8.086 -4.274 -0.635 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.300 -6.451 -0.396 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.899 -6.917 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.363 -7.873 -2.041 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.544 -6.040 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.495 -6.343 -4.294 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.141 -4.801 -4.958 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.103 -5.118 -6.345 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.700 -4.087 -7.480 1.00 0.00 H new ATOM 111 N GLY A 8 -6.061 -5.975 1.414 1.00 0.00 N ATOM 112 CA GLY A 8 -4.916 -6.090 2.322 1.00 0.00 C ATOM 113 C GLY A 8 -3.503 -5.649 1.907 1.00 0.00 C ATOM 114 O GLY A 8 -2.652 -5.551 2.793 1.00 0.00 O ATOM 0 H GLY A 8 -6.625 -5.147 1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.170 -5.529 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.847 -7.139 2.610 1.00 0.00 H new ATOM 118 N LYS A 9 -3.215 -5.486 0.608 1.00 0.00 N ATOM 119 CA LYS A 9 -1.864 -5.673 0.061 1.00 0.00 C ATOM 120 C LYS A 9 -1.356 -4.394 -0.625 1.00 0.00 C ATOM 121 O LYS A 9 -2.056 -3.469 -1.047 1.00 0.00 O ATOM 122 CB LYS A 9 -1.918 -6.852 -0.970 1.00 0.00 C ATOM 123 CG LYS A 9 -2.219 -8.257 -0.399 1.00 0.00 C ATOM 124 CD LYS A 9 -2.698 -9.305 -1.426 1.00 0.00 C ATOM 125 CE LYS A 9 -1.616 -9.687 -2.482 1.00 0.00 C ATOM 126 NZ LYS A 9 -2.129 -10.717 -3.402 1.00 0.00 N ATOM 0 H LYS A 9 -3.909 -5.222 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.173 -5.902 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.677 -6.618 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.961 -6.894 -1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.318 -8.634 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.980 -8.160 0.376 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.009 -10.205 -0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.577 -8.919 -1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.322 -8.802 -3.046 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.722 -10.055 -1.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.394 -10.958 -4.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.387 -11.568 -2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.968 -10.353 -3.897 1.00 0.00 H new ATOM 140 N CYS A 10 -0.035 -4.441 -0.671 1.00 0.00 N ATOM 141 CA CYS A 10 0.831 -3.256 -0.747 1.00 0.00 C ATOM 142 C CYS A 10 1.104 -2.819 -2.194 1.00 0.00 C ATOM 143 O CYS A 10 1.994 -3.327 -2.884 1.00 0.00 O ATOM 144 CB CYS A 10 2.060 -3.617 0.070 1.00 0.00 C ATOM 145 SG CYS A 10 3.475 -2.522 -0.243 1.00 0.00 S ATOM 0 H CYS A 10 0.485 -5.318 -0.657 1.00 0.00 H new ATOM 0 HA CYS A 10 0.364 -2.363 -0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.808 -3.580 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.348 -4.644 -0.153 1.00 0.00 H new ATOM 150 N ARG A 11 0.295 -1.840 -2.605 1.00 0.00 N ATOM 151 CA ARG A 11 0.352 -1.218 -3.926 1.00 0.00 C ATOM 152 C ARG A 11 1.116 0.129 -3.862 1.00 0.00 C ATOM 153 O ARG A 11 1.121 0.875 -2.877 1.00 0.00 O ATOM 154 CB ARG A 11 -1.054 -1.064 -4.541 1.00 0.00 C ATOM 155 CG ARG A 11 -2.288 -0.793 -3.655 1.00 0.00 C ATOM 156 CD ARG A 11 -3.607 -0.665 -4.385 1.00 0.00 C ATOM 157 NE ARG A 11 -3.889 -1.918 -5.080 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.277 -2.035 -6.364 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.827 -1.046 -7.065 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.110 -3.200 -6.960 1.00 0.00 N ATOM 0 H ARG A 11 -0.436 -1.449 -2.011 1.00 0.00 H new ATOM 0 HA ARG A 11 0.909 -1.879 -4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.997 -0.251 -5.265 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.258 -1.977 -5.101 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.374 -1.600 -2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.114 0.125 -3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.407 -0.437 -3.680 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.565 0.159 -5.097 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.783 -2.780 -4.546 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.976 -0.135 -6.631 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.100 -1.199 -8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.697 -3.980 -6.449 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.394 -3.321 -7.932 1.00 0.00 H new ATOM 174 N ARG A 12 1.750 0.397 -5.002 1.00 0.00 N ATOM 175 CA ARG A 12 2.784 1.411 -5.181 1.00 0.00 C ATOM 176 C ARG A 12 2.255 2.794 -5.664 1.00 0.00 C ATOM 177 O ARG A 12 2.652 3.335 -6.700 1.00 0.00 O ATOM 178 CB ARG A 12 3.851 0.732 -6.103 1.00 0.00 C ATOM 179 CG ARG A 12 3.524 0.381 -7.583 1.00 0.00 C ATOM 180 CD ARG A 12 2.654 -0.884 -7.790 1.00 0.00 C ATOM 181 NE ARG A 12 2.540 -1.215 -9.228 1.00 0.00 N ATOM 182 CZ ARG A 12 1.808 -2.234 -9.720 1.00 0.00 C ATOM 183 NH1 ARG A 12 1.104 -3.078 -8.967 1.00 0.00 N ATOM 184 NH2 ARG A 12 1.787 -2.408 -11.029 1.00 0.00 N ATOM 0 H ARG A 12 1.547 -0.110 -5.863 1.00 0.00 H new ATOM 0 HA ARG A 12 3.232 1.705 -4.232 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.724 1.384 -6.115 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.152 -0.195 -5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.013 1.231 -8.036 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.462 0.249 -8.123 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.093 -1.725 -7.253 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.661 -0.721 -7.370 1.00 0.00 H new ATOM 0 HE ARG A 12 3.050 -0.632 -9.892 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.098 -2.973 -7.952 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.571 -3.829 -9.405 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.315 -1.780 -11.635 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.243 -3.170 -11.434 1.00 0.00 H new ATOM 198 N TYR A 13 1.390 3.379 -4.827 1.00 0.00 N ATOM 199 CA TYR A 13 0.925 4.772 -4.947 1.00 0.00 C ATOM 200 C TYR A 13 1.913 5.771 -4.257 1.00 0.00 C ATOM 201 O TYR A 13 2.756 5.329 -3.464 1.00 0.00 O ATOM 202 CB TYR A 13 -0.485 4.891 -4.329 1.00 0.00 C ATOM 203 CG TYR A 13 -1.661 4.129 -4.958 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.940 4.194 -6.328 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.506 3.394 -4.119 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.038 3.517 -6.851 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.615 2.744 -4.640 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.877 2.793 -6.007 1.00 0.00 C ATOM 209 OH TYR A 13 -4.983 2.162 -6.513 1.00 0.00 O ATOM 0 H TYR A 13 0.983 2.890 -4.030 1.00 0.00 H new ATOM 0 HA TYR A 13 0.887 5.036 -6.004 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.412 4.574 -3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.749 5.949 -4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.302 4.771 -6.981 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.294 3.333 -3.062 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.240 3.553 -7.911 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.277 2.198 -3.984 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.457 1.702 -5.789 1.00 0.00 H new ATOM 234 N GLY A 15 4.130 7.700 -2.105 1.00 0.00 N ATOM 235 CA GLY A 15 4.373 7.823 -0.644 1.00 0.00 C ATOM 236 C GLY A 15 3.801 6.714 0.286 1.00 0.00 C ATOM 237 O GLY A 15 3.681 6.945 1.492 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.451 7.868 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.963 8.778 -0.316 1.00 0.00 H new ATOM 241 N CYS A 16 3.486 5.524 -0.255 1.00 0.00 N ATOM 242 CA CYS A 16 3.084 4.320 0.487 1.00 0.00 C ATOM 243 C CYS A 16 4.210 3.248 0.713 1.00 0.00 C ATOM 244 O CYS A 16 3.949 2.177 1.268 1.00 0.00 O ATOM 245 CB CYS A 16 1.960 3.738 -0.383 1.00 0.00 C ATOM 246 SG CYS A 16 1.442 2.183 0.300 1.00 0.00 S ATOM 0 H CYS A 16 3.506 5.370 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 16 2.800 4.586 1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.119 4.430 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.309 3.601 -1.406 1.00 0.00 H new ATOM 251 N SER A 17 5.486 3.560 0.429 1.00 0.00 N ATOM 252 CA SER A 17 6.639 3.021 1.217 1.00 0.00 C ATOM 253 C SER A 17 6.553 3.127 2.784 1.00 0.00 C ATOM 254 O SER A 17 7.242 2.373 3.473 1.00 0.00 O ATOM 255 CB SER A 17 7.946 3.658 0.690 1.00 0.00 C ATOM 256 OG SER A 17 7.995 5.062 0.931 1.00 0.00 O ATOM 0 H SER A 17 5.758 4.179 -0.335 1.00 0.00 H new ATOM 0 HA SER A 17 6.613 1.944 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.800 3.179 1.168 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.034 3.471 -0.380 1.00 0.00 H new ATOM 0 HG SER A 17 8.837 5.424 0.584 1.00 0.00 H new ATOM 262 N SER A 18 5.700 4.029 3.318 1.00 0.00 N ATOM 263 CA SER A 18 5.229 4.035 4.718 1.00 0.00 C ATOM 264 C SER A 18 3.714 3.744 4.936 1.00 0.00 C ATOM 265 O SER A 18 3.162 4.119 5.977 1.00 0.00 O ATOM 266 CB SER A 18 5.686 5.379 5.314 1.00 0.00 C ATOM 267 OG SER A 18 4.898 6.476 4.857 1.00 0.00 O ATOM 0 H SER A 18 5.310 4.795 2.769 1.00 0.00 H new ATOM 0 HA SER A 18 5.672 3.187 5.241 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.634 5.327 6.402 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.730 5.552 5.053 1.00 0.00 H new ATOM 0 HG SER A 18 5.225 7.306 5.264 1.00 0.00 H new ATOM 273 N ALA A 19 3.080 2.940 4.057 1.00 0.00 N ATOM 274 CA ALA A 19 2.019 2.008 4.478 1.00 0.00 C ATOM 275 C ALA A 19 2.607 0.824 5.281 1.00 0.00 C ATOM 276 O ALA A 19 3.793 0.480 5.236 1.00 0.00 O ATOM 277 CB ALA A 19 1.180 1.521 3.288 1.00 0.00 C ATOM 0 H ALA A 19 3.284 2.919 3.058 1.00 0.00 H new ATOM 0 HA ALA A 19 1.345 2.556 5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.409 0.836 3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.710 2.375 2.800 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.824 1.005 2.576 1.00 0.00 H new ATOM 283 N SER A 20 1.711 0.253 6.067 1.00 0.00 N ATOM 284 CA SER A 20 2.021 -0.840 6.987 1.00 0.00 C ATOM 285 C SER A 20 1.930 -2.296 6.451 1.00 0.00 C ATOM 286 O SER A 20 2.769 -3.127 6.802 1.00 0.00 O ATOM 287 CB SER A 20 1.107 -0.607 8.170 1.00 0.00 C ATOM 288 OG SER A 20 -0.289 -0.711 7.891 1.00 0.00 O ATOM 0 H SER A 20 0.731 0.536 6.088 1.00 0.00 H new ATOM 0 HA SER A 20 3.085 -0.797 7.221 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.359 -1.325 8.950 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.307 0.386 8.573 1.00 0.00 H new ATOM 0 HG SER A 20 -0.800 -0.547 8.711 1.00 0.00 H new ATOM 294 N CYS A 21 0.955 -2.598 5.574 1.00 0.00 N ATOM 295 CA CYS A 21 1.059 -3.762 4.626 1.00 0.00 C ATOM 296 C CYS A 21 2.342 -3.873 3.714 1.00 0.00 C ATOM 297 O CYS A 21 2.734 -4.964 3.292 1.00 0.00 O ATOM 298 CB CYS A 21 -0.207 -3.757 3.749 1.00 0.00 C ATOM 299 SG CYS A 21 -0.429 -2.185 2.885 1.00 0.00 S ATOM 0 H CYS A 21 0.088 -2.068 5.489 1.00 0.00 H new ATOM 0 HA CYS A 21 1.156 -4.638 5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.146 -4.565 3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.080 -3.954 4.372 1.00 0.00 H new ATOM 304 N CYS A 22 2.987 -2.724 3.479 1.00 0.00 N ATOM 305 CA CYS A 22 4.316 -2.547 2.860 1.00 0.00 C ATOM 306 C CYS A 22 5.568 -2.931 3.694 1.00 0.00 C ATOM 307 O CYS A 22 6.588 -3.348 3.139 1.00 0.00 O ATOM 308 CB CYS A 22 4.324 -1.061 2.421 1.00 0.00 C ATOM 309 SG CYS A 22 3.433 -0.850 0.859 1.00 0.00 S ATOM 0 H CYS A 22 2.569 -1.829 3.732 1.00 0.00 H new ATOM 0 HA CYS A 22 4.423 -3.263 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.863 -0.446 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.352 -0.715 2.309 1.00 0.00 H new ATOM 314 N GLN A 23 5.448 -2.837 5.013 1.00 0.00 N ATOM 315 CA GLN A 23 6.403 -3.314 6.006 1.00 0.00 C ATOM 316 C GLN A 23 6.593 -4.860 6.056 1.00 0.00 C ATOM 317 O GLN A 23 7.751 -5.284 6.017 1.00 0.00 O ATOM 318 CB GLN A 23 5.992 -2.635 7.327 1.00 0.00 C ATOM 319 CG GLN A 23 6.046 -1.077 7.432 1.00 0.00 C ATOM 320 CD GLN A 23 7.242 -0.358 6.761 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.393 -0.771 6.910 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.016 0.676 5.952 1.00 0.00 N ATOM 0 H GLN A 23 4.633 -2.400 5.443 1.00 0.00 H new ATOM 0 HA GLN A 23 7.421 -3.029 5.741 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.971 -2.944 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.627 -3.039 8.115 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.128 -0.678 7.000 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.043 -0.810 8.489 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.066 1.024 5.823 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.793 1.119 5.462 1.00 0.00 H new ATOM 331 N ARG A 24 5.512 -5.688 6.073 1.00 0.00 N ATOM 332 CA ARG A 24 5.568 -7.153 5.794 1.00 0.00 C ATOM 333 C ARG A 24 6.315 -8.079 6.819 1.00 0.00 C ATOM 334 O ARG A 24 5.997 -9.266 6.891 1.00 0.00 O ATOM 335 CB ARG A 24 5.958 -7.339 4.271 1.00 0.00 C ATOM 336 CG ARG A 24 5.966 -8.796 3.729 1.00 0.00 C ATOM 337 CD ARG A 24 6.446 -9.014 2.271 1.00 0.00 C ATOM 338 NE ARG A 24 7.821 -8.517 1.995 1.00 0.00 N ATOM 339 CZ ARG A 24 8.957 -9.199 2.246 1.00 0.00 C ATOM 340 NH1 ARG A 24 8.992 -10.419 2.780 1.00 0.00 N ATOM 341 NH2 ARG A 24 10.105 -8.622 1.947 1.00 0.00 N ATOM 0 H ARG A 24 4.570 -5.356 6.282 1.00 0.00 H new ATOM 0 HA ARG A 24 4.570 -7.553 5.972 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.264 -6.754 3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.950 -6.913 4.118 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.598 -9.395 4.384 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.954 -9.192 3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.406 -10.079 2.044 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.751 -8.517 1.594 1.00 0.00 H new ATOM 0 HE ARG A 24 7.911 -7.588 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.123 -10.893 3.025 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.888 -10.879 2.944 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.115 -7.687 1.539 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.983 -9.110 2.124 1.00 0.00 H new