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= 0.25 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -32:sc= 0.0908 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.00113 X(o=0.0011,f=-0.0015) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 -4.149 2.833 0.447 1.00 0.00 N ATOM 52 CA CYS A 4 -2.770 2.303 0.296 1.00 0.00 C ATOM 53 C CYS A 4 -2.681 0.762 0.384 1.00 0.00 C ATOM 54 O CYS A 4 -1.938 0.179 -0.413 1.00 0.00 O ATOM 55 CB CYS A 4 -1.827 2.958 1.315 1.00 0.00 C ATOM 56 SG CYS A 4 -0.303 2.033 1.441 1.00 0.00 S ATOM 0 HA CYS A 4 -2.455 2.565 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.613 3.984 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.312 3.006 2.290 1.00 0.00 H new ATOM 61 N CYS A 5 -3.412 0.119 1.321 1.00 0.00 N ATOM 62 CA CYS A 5 -3.514 -1.332 1.350 1.00 0.00 C ATOM 63 C CYS A 5 -4.903 -1.648 0.783 1.00 0.00 C ATOM 64 O CYS A 5 -5.939 -1.507 1.446 1.00 0.00 O ATOM 65 CB CYS A 5 -3.352 -1.805 2.800 1.00 0.00 C ATOM 66 SG CYS A 5 -1.929 -1.072 3.627 1.00 0.00 S ATOM 0 H CYS A 5 -3.933 0.592 2.059 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.746 -1.840 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.255 -1.560 3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.253 -2.890 2.813 1.00 0.00 H new ATOM 71 N LEU A 6 -4.881 -2.024 -0.497 1.00 0.00 N ATOM 72 CA LEU A 6 -6.063 -2.456 -1.210 1.00 0.00 C ATOM 73 C LEU A 6 -5.918 -3.973 -1.280 1.00 0.00 C ATOM 74 O LEU A 6 -4.891 -4.547 -1.671 1.00 0.00 O ATOM 75 CB LEU A 6 -6.055 -1.923 -2.638 1.00 0.00 C ATOM 76 CG LEU A 6 -7.373 -2.044 -3.397 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.608 -1.378 -2.759 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.221 -1.632 -4.852 1.00 0.00 C ATOM 0 H LEU A 6 -4.032 -2.034 -1.063 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.975 -2.112 -0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.767 -0.872 -2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.284 -2.451 -3.199 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.594 -3.109 -3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.477 -1.537 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.792 -1.817 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.429 -0.308 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.180 -1.731 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.889 -0.595 -4.904 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.485 -2.274 -5.337 1.00 0.00 H new ATOM 90 N TYR A 7 -7.030 -4.578 -0.913 1.00 0.00 N ATOM 91 CA TYR A 7 -7.156 -6.033 -0.702 1.00 0.00 C ATOM 92 C TYR A 7 -6.311 -6.622 0.499 1.00 0.00 C ATOM 93 O TYR A 7 -5.963 -7.806 0.542 1.00 0.00 O ATOM 94 CB TYR A 7 -6.847 -6.764 -2.027 1.00 0.00 C ATOM 95 CG TYR A 7 -7.320 -6.255 -3.416 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.648 -5.901 -3.671 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.345 -5.989 -4.393 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.993 -5.289 -4.875 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.692 -5.383 -5.594 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.018 -5.037 -5.838 1.00 0.00 C ATOM 101 OH TYR A 7 -8.353 -4.400 -7.004 1.00 0.00 O ATOM 0 H TYR A 7 -7.900 -4.072 -0.745 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.188 -6.210 -0.398 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.762 -6.850 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.241 -7.774 -1.920 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.410 -6.102 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.316 -6.258 -4.208 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.019 -5.009 -5.062 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.935 -5.181 -6.337 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.555 -4.302 -7.564 1.00 0.00 H new ATOM 111 N GLY A 8 -5.967 -5.733 1.435 1.00 0.00 N ATOM 112 CA GLY A 8 -4.849 -5.876 2.369 1.00 0.00 C ATOM 113 C GLY A 8 -3.416 -5.497 1.969 1.00 0.00 C ATOM 114 O GLY A 8 -2.569 -5.460 2.863 1.00 0.00 O ATOM 0 H GLY A 8 -6.480 -4.861 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.097 -5.288 3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.826 -6.921 2.678 1.00 0.00 H new ATOM 118 N LYS A 9 -3.112 -5.323 0.675 1.00 0.00 N ATOM 119 CA LYS A 9 -1.771 -5.555 0.131 1.00 0.00 C ATOM 120 C LYS A 9 -1.247 -4.290 -0.564 1.00 0.00 C ATOM 121 O LYS A 9 -1.931 -3.358 -0.998 1.00 0.00 O ATOM 122 CB LYS A 9 -1.858 -6.734 -0.897 1.00 0.00 C ATOM 123 CG LYS A 9 -2.213 -8.123 -0.322 1.00 0.00 C ATOM 124 CD LYS A 9 -2.732 -9.153 -1.348 1.00 0.00 C ATOM 125 CE LYS A 9 -1.663 -9.584 -2.397 1.00 0.00 C ATOM 126 NZ LYS A 9 -2.216 -10.592 -3.318 1.00 0.00 N ATOM 0 H LYS A 9 -3.791 -5.017 -0.022 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.083 -5.806 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.602 -6.476 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.899 -6.812 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.327 -8.534 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.969 -7.994 0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.084 -10.037 -0.816 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.591 -8.732 -1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.328 -8.714 -2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.789 -9.990 -1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.489 -10.867 -4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.514 -11.429 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.036 -10.193 -3.818 1.00 0.00 H new ATOM 140 N CYS A 10 0.069 -4.357 -0.603 1.00 0.00 N ATOM 141 CA CYS A 10 0.946 -3.184 -0.682 1.00 0.00 C ATOM 142 C CYS A 10 1.226 -2.778 -2.134 1.00 0.00 C ATOM 143 O CYS A 10 2.030 -3.393 -2.843 1.00 0.00 O ATOM 144 CB CYS A 10 2.164 -3.561 0.136 1.00 0.00 C ATOM 145 SG CYS A 10 3.570 -2.466 -0.169 1.00 0.00 S ATOM 0 H CYS A 10 0.578 -5.241 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 10 0.497 -2.278 -0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.909 -3.533 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.450 -4.587 -0.096 1.00 0.00 H new ATOM 150 N ARG A 11 0.514 -1.723 -2.541 1.00 0.00 N ATOM 151 CA ARG A 11 0.529 -1.197 -3.896 1.00 0.00 C ATOM 152 C ARG A 11 1.176 0.210 -3.914 1.00 0.00 C ATOM 153 O ARG A 11 1.090 1.014 -2.980 1.00 0.00 O ATOM 154 CB ARG A 11 -0.881 -1.199 -4.485 1.00 0.00 C ATOM 155 CG ARG A 11 -2.135 -0.858 -3.648 1.00 0.00 C ATOM 156 CD ARG A 11 -3.331 -0.697 -4.562 1.00 0.00 C ATOM 157 NE ARG A 11 -3.638 -1.926 -5.335 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.059 -1.959 -6.614 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.496 -0.897 -7.283 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.044 -3.121 -7.239 1.00 0.00 N ATOM 0 H ARG A 11 -0.102 -1.203 -1.916 1.00 0.00 H new ATOM 0 HA ARG A 11 1.138 -1.842 -4.529 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.869 -0.503 -5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.044 -2.194 -4.898 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.325 -1.648 -2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.969 0.060 -3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.202 -0.421 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.145 0.124 -5.254 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.520 -2.820 -4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.527 0.015 -6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.800 -0.994 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.721 -3.957 -6.753 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.356 -3.183 -8.208 1.00 0.00 H new ATOM 174 N ARG A 12 1.809 0.469 -5.058 1.00 0.00 N ATOM 175 CA ARG A 12 2.781 1.542 -5.257 1.00 0.00 C ATOM 176 C ARG A 12 2.201 2.903 -5.746 1.00 0.00 C ATOM 177 O ARG A 12 2.621 3.482 -6.753 1.00 0.00 O ATOM 178 CB ARG A 12 3.886 0.914 -6.168 1.00 0.00 C ATOM 179 CG ARG A 12 3.574 0.536 -7.644 1.00 0.00 C ATOM 180 CD ARG A 12 2.793 -0.788 -7.838 1.00 0.00 C ATOM 181 NE ARG A 12 2.676 -1.123 -9.274 1.00 0.00 N ATOM 182 CZ ARG A 12 2.022 -2.197 -9.757 1.00 0.00 C ATOM 183 NH1 ARG A 12 1.410 -3.102 -8.993 1.00 0.00 N ATOM 184 NH2 ARG A 12 1.984 -2.365 -11.066 1.00 0.00 N ATOM 0 H ARG A 12 1.653 -0.083 -5.901 1.00 0.00 H new ATOM 0 HA ARG A 12 3.196 1.871 -4.304 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.723 1.612 -6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.236 0.009 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.001 1.346 -8.096 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.515 0.467 -8.191 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.301 -1.596 -7.312 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.799 -0.697 -7.399 1.00 0.00 H new ATOM 0 HE ARG A 12 3.122 -0.497 -9.945 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.420 -3.003 -7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.932 -3.893 -9.424 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.442 -1.692 -11.680 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.497 -3.168 -11.463 1.00 0.00 H new ATOM 198 N TYR A 13 1.286 3.439 -4.932 1.00 0.00 N ATOM 199 CA TYR A 13 0.840 4.843 -4.983 1.00 0.00 C ATOM 200 C TYR A 13 1.821 5.785 -4.205 1.00 0.00 C ATOM 201 O TYR A 13 2.633 5.279 -3.418 1.00 0.00 O ATOM 202 CB TYR A 13 -0.586 4.953 -4.392 1.00 0.00 C ATOM 203 CG TYR A 13 -1.732 4.121 -4.975 1.00 0.00 C ATOM 204 CD1 TYR A 13 -2.009 4.148 -6.343 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.535 3.356 -4.120 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.084 3.428 -6.854 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.623 2.660 -4.631 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.901 2.696 -5.996 1.00 0.00 C ATOM 209 OH TYR A 13 -5.005 2.049 -6.483 1.00 0.00 O ATOM 0 H TYR A 13 0.822 2.900 -4.201 1.00 0.00 H new ATOM 0 HA TYR A 13 0.832 5.163 -6.025 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.516 4.707 -3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.882 6.000 -4.457 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.387 4.730 -7.007 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.309 3.307 -3.065 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.285 3.437 -7.915 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.256 2.089 -3.968 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.462 1.586 -5.750 1.00 0.00 H new ATOM 234 N GLY A 15 3.969 7.483 -1.831 1.00 0.00 N ATOM 235 CA GLY A 15 4.165 7.473 -0.353 1.00 0.00 C ATOM 236 C GLY A 15 3.481 6.352 0.488 1.00 0.00 C ATOM 237 O GLY A 15 3.357 6.494 1.706 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.237 7.421 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.819 8.432 0.032 1.00 0.00 H new ATOM 241 N CYS A 16 3.084 5.243 -0.153 1.00 0.00 N ATOM 242 CA CYS A 16 2.578 4.000 0.474 1.00 0.00 C ATOM 243 C CYS A 16 3.635 2.882 0.696 1.00 0.00 C ATOM 244 O CYS A 16 3.304 1.891 1.342 1.00 0.00 O ATOM 245 CB CYS A 16 1.461 3.560 -0.497 1.00 0.00 C ATOM 246 SG CYS A 16 0.714 1.956 -0.237 1.00 0.00 S ATOM 0 H CYS A 16 3.106 5.179 -1.171 1.00 0.00 H new ATOM 0 HA CYS A 16 2.243 4.185 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.669 4.308 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.869 3.580 -1.508 1.00 0.00 H new ATOM 251 N SER A 17 4.910 3.049 0.287 1.00 0.00 N ATOM 252 CA SER A 17 6.060 2.345 0.930 1.00 0.00 C ATOM 253 C SER A 17 6.221 2.557 2.480 1.00 0.00 C ATOM 254 O SER A 17 6.716 1.651 3.151 1.00 0.00 O ATOM 255 CB SER A 17 7.348 2.735 0.170 1.00 0.00 C ATOM 256 OG SER A 17 8.449 1.933 0.581 1.00 0.00 O ATOM 0 H SER A 17 5.178 3.662 -0.483 1.00 0.00 H new ATOM 0 HA SER A 17 5.854 1.278 0.851 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.190 2.619 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.574 3.786 0.347 1.00 0.00 H new ATOM 0 HG SER A 17 9.251 2.199 0.084 1.00 0.00 H new ATOM 262 N SER A 18 5.786 3.714 3.030 1.00 0.00 N ATOM 263 CA SER A 18 5.583 3.938 4.480 1.00 0.00 C ATOM 264 C SER A 18 4.204 3.567 5.091 1.00 0.00 C ATOM 265 O SER A 18 4.003 3.770 6.293 1.00 0.00 O ATOM 266 CB SER A 18 5.988 5.393 4.783 1.00 0.00 C ATOM 267 OG SER A 18 5.051 6.335 4.269 1.00 0.00 O ATOM 0 H SER A 18 5.562 4.534 2.467 1.00 0.00 H new ATOM 0 HA SER A 18 6.220 3.214 4.988 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.078 5.525 5.861 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.970 5.591 4.354 1.00 0.00 H new ATOM 0 HG SER A 18 4.647 5.981 3.449 1.00 0.00 H new ATOM 273 N ALA A 19 3.310 2.925 4.321 1.00 0.00 N ATOM 274 CA ALA A 19 2.234 2.092 4.870 1.00 0.00 C ATOM 275 C ALA A 19 2.751 0.806 5.532 1.00 0.00 C ATOM 276 O ALA A 19 3.903 0.382 5.405 1.00 0.00 O ATOM 277 CB ALA A 19 1.266 1.795 3.732 1.00 0.00 C ATOM 0 H ALA A 19 3.315 2.970 3.302 1.00 0.00 H new ATOM 0 HA ALA A 19 1.730 2.631 5.672 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.449 1.175 4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.865 2.730 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.791 1.266 2.936 1.00 0.00 H new ATOM 283 N SER A 20 1.839 0.244 6.306 1.00 0.00 N ATOM 284 CA SER A 20 2.119 -0.893 7.174 1.00 0.00 C ATOM 285 C SER A 20 1.982 -2.320 6.579 1.00 0.00 C ATOM 286 O SER A 20 2.802 -3.186 6.893 1.00 0.00 O ATOM 287 CB SER A 20 1.228 -0.681 8.376 1.00 0.00 C ATOM 288 OG SER A 20 -0.174 -0.737 8.112 1.00 0.00 O ATOM 0 H SER A 20 0.872 0.566 6.352 1.00 0.00 H new ATOM 0 HA SER A 20 3.186 -0.894 7.399 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.471 -1.435 9.125 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.460 0.290 8.814 1.00 0.00 H new ATOM 0 HG SER A 20 -0.670 -0.591 8.945 1.00 0.00 H new ATOM 294 N CYS A 21 0.991 -2.555 5.698 1.00 0.00 N ATOM 295 CA CYS A 21 1.048 -3.700 4.720 1.00 0.00 C ATOM 296 C CYS A 21 2.325 -3.841 3.805 1.00 0.00 C ATOM 297 O CYS A 21 2.685 -4.936 3.366 1.00 0.00 O ATOM 298 CB CYS A 21 -0.205 -3.618 3.833 1.00 0.00 C ATOM 299 SG CYS A 21 -0.315 -2.041 2.958 1.00 0.00 S ATOM 0 H CYS A 21 0.147 -1.987 5.629 1.00 0.00 H new ATOM 0 HA CYS A 21 1.101 -4.591 5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.191 -4.433 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.094 -3.753 4.449 1.00 0.00 H new ATOM 304 N CYS A 22 2.993 -2.706 3.583 1.00 0.00 N ATOM 305 CA CYS A 22 4.316 -2.545 2.957 1.00 0.00 C ATOM 306 C CYS A 22 5.569 -2.961 3.767 1.00 0.00 C ATOM 307 O CYS A 22 6.581 -3.365 3.186 1.00 0.00 O ATOM 308 CB CYS A 22 4.332 -1.056 2.533 1.00 0.00 C ATOM 309 SG CYS A 22 3.449 -0.836 0.972 1.00 0.00 S ATOM 0 H CYS A 22 2.597 -1.806 3.855 1.00 0.00 H new ATOM 0 HA CYS A 22 4.412 -3.256 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.870 -0.445 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.361 -0.712 2.428 1.00 0.00 H new ATOM 314 N GLN A 23 5.462 -2.917 5.091 1.00 0.00 N ATOM 315 CA GLN A 23 6.460 -3.393 6.046 1.00 0.00 C ATOM 316 C GLN A 23 6.675 -4.942 6.082 1.00 0.00 C ATOM 317 O GLN A 23 7.837 -5.356 6.049 1.00 0.00 O ATOM 318 CB GLN A 23 6.101 -2.704 7.378 1.00 0.00 C ATOM 319 CG GLN A 23 6.168 -1.144 7.471 1.00 0.00 C ATOM 320 CD GLN A 23 7.350 -0.437 6.761 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.499 -0.868 6.868 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.116 0.604 5.962 1.00 0.00 N ATOM 0 H GLN A 23 4.638 -2.530 5.551 1.00 0.00 H new ATOM 0 HA GLN A 23 7.469 -3.111 5.744 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.087 -3.005 7.641 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.762 -3.107 8.145 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.241 -0.742 7.062 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.196 -0.870 8.526 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.169 0.970 5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.884 1.035 5.447 1.00 0.00 H new ATOM 331 N ARG A 24 5.601 -5.779 6.076 1.00 0.00 N ATOM 332 CA ARG A 24 5.652 -7.238 5.706 1.00 0.00 C ATOM 333 C ARG A 24 6.774 -8.055 6.451 1.00 0.00 C ATOM 334 O ARG A 24 7.689 -8.609 5.842 1.00 0.00 O ATOM 335 CB ARG A 24 5.719 -7.291 4.134 1.00 0.00 C ATOM 336 CG ARG A 24 5.803 -8.675 3.436 1.00 0.00 C ATOM 337 CD ARG A 24 5.565 -8.667 1.907 1.00 0.00 C ATOM 338 NE ARG A 24 6.545 -7.849 1.141 1.00 0.00 N ATOM 339 CZ ARG A 24 6.324 -6.599 0.680 1.00 0.00 C ATOM 340 NH1 ARG A 24 5.181 -5.933 0.841 1.00 0.00 N ATOM 341 NH2 ARG A 24 7.302 -5.996 0.032 1.00 0.00 N ATOM 0 H ARG A 24 4.664 -5.466 6.329 1.00 0.00 H new ATOM 0 HA ARG A 24 4.757 -7.755 6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.837 -6.780 3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.586 -6.710 3.821 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.787 -9.101 3.630 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.072 -9.339 3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.599 -9.693 1.540 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.561 -8.291 1.709 1.00 0.00 H new ATOM 0 HE ARG A 24 7.456 -8.266 0.949 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.404 -6.367 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.083 -4.990 0.466 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.192 -6.474 -0.108 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.168 -5.052 -0.329 1.00 0.00 H new