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= 0.197 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=0.000793 X(o=0.00079,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 -4.025 2.468 0.320 1.00 0.00 N ATOM 52 CA CYS A 4 -2.766 1.786 -0.034 1.00 0.00 C ATOM 53 C CYS A 4 -2.678 0.301 0.383 1.00 0.00 C ATOM 54 O CYS A 4 -1.886 -0.419 -0.235 1.00 0.00 O ATOM 55 CB CYS A 4 -1.542 2.504 0.493 1.00 0.00 C ATOM 56 SG CYS A 4 -0.235 1.812 -0.521 1.00 0.00 S ATOM 0 HA CYS A 4 -2.781 1.817 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.621 3.585 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.381 2.310 1.554 1.00 0.00 H new ATOM 61 N CYS A 5 -3.457 -0.180 1.377 1.00 0.00 N ATOM 62 CA CYS A 5 -3.694 -1.608 1.516 1.00 0.00 C ATOM 63 C CYS A 5 -5.105 -1.839 0.957 1.00 0.00 C ATOM 64 O CYS A 5 -6.130 -1.620 1.614 1.00 0.00 O ATOM 65 CB CYS A 5 -3.568 -2.016 2.982 1.00 0.00 C ATOM 66 SG CYS A 5 -2.122 -1.296 3.783 1.00 0.00 S ATOM 0 H CYS A 5 -3.919 0.400 2.077 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.968 -2.216 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.466 -1.709 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.512 -3.103 3.049 1.00 0.00 H new ATOM 71 N LEU A 6 -5.102 -2.229 -0.316 1.00 0.00 N ATOM 72 CA LEU A 6 -6.292 -2.619 -1.035 1.00 0.00 C ATOM 73 C LEU A 6 -6.136 -4.127 -1.187 1.00 0.00 C ATOM 74 O LEU A 6 -5.110 -4.670 -1.624 1.00 0.00 O ATOM 75 CB LEU A 6 -6.279 -2.010 -2.433 1.00 0.00 C ATOM 76 CG LEU A 6 -7.606 -2.044 -3.181 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.793 -1.325 -2.506 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.445 -1.588 -4.622 1.00 0.00 C ATOM 0 H LEU A 6 -4.252 -2.280 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.205 -2.306 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.954 -0.973 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.533 -2.534 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.884 -3.098 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.680 -1.419 -3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.987 -1.777 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.552 -0.270 -2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.411 -1.625 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.065 -0.566 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.743 -2.245 -5.135 1.00 0.00 H new ATOM 90 N TYR A 7 -7.233 -4.768 -0.832 1.00 0.00 N ATOM 91 CA TYR A 7 -7.328 -6.235 -0.694 1.00 0.00 C ATOM 92 C TYR A 7 -6.422 -6.863 0.448 1.00 0.00 C ATOM 93 O TYR A 7 -6.017 -8.029 0.408 1.00 0.00 O ATOM 94 CB TYR A 7 -7.050 -6.880 -2.070 1.00 0.00 C ATOM 95 CG TYR A 7 -7.566 -6.297 -3.416 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.897 -5.915 -3.607 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.618 -5.984 -4.405 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.269 -5.224 -4.760 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.992 -5.299 -5.554 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.320 -4.923 -5.735 1.00 0.00 C ATOM 101 OH TYR A 7 -8.681 -4.209 -6.848 1.00 0.00 O ATOM 0 H TYR A 7 -8.108 -4.287 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.342 -6.460 -0.365 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.966 -6.949 -2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.431 -7.900 -2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.639 -6.155 -2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.588 -6.279 -4.270 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.296 -4.921 -4.898 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.254 -5.059 -6.305 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.899 -4.086 -7.425 1.00 0.00 H new ATOM 111 N GLY A 8 -6.095 -6.016 1.430 1.00 0.00 N ATOM 112 CA GLY A 8 -4.946 -6.140 2.332 1.00 0.00 C ATOM 113 C GLY A 8 -3.530 -5.706 1.914 1.00 0.00 C ATOM 114 O GLY A 8 -2.678 -5.589 2.797 1.00 0.00 O ATOM 0 H GLY A 8 -6.652 -5.185 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.193 -5.580 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.882 -7.190 2.616 1.00 0.00 H new ATOM 118 N LYS A 9 -3.242 -5.579 0.613 1.00 0.00 N ATOM 119 CA LYS A 9 -1.889 -5.759 0.067 1.00 0.00 C ATOM 120 C LYS A 9 -1.384 -4.451 -0.578 1.00 0.00 C ATOM 121 O LYS A 9 -2.094 -3.523 -0.980 1.00 0.00 O ATOM 122 CB LYS A 9 -1.931 -6.924 -0.977 1.00 0.00 C ATOM 123 CG LYS A 9 -2.320 -8.335 -0.461 1.00 0.00 C ATOM 124 CD LYS A 9 -2.581 -9.374 -1.570 1.00 0.00 C ATOM 125 CE LYS A 9 -1.302 -9.792 -2.358 1.00 0.00 C ATOM 126 NZ LYS A 9 -1.625 -10.819 -3.363 1.00 0.00 N ATOM 0 H LYS A 9 -3.941 -5.348 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.194 -6.012 0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.635 -6.647 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.947 -6.995 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.523 -8.704 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.215 -8.248 0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.028 -10.263 -1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.311 -8.968 -2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.869 -8.920 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.551 -10.175 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.761 -11.085 -3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.017 -11.657 -2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.325 -10.441 -4.033 1.00 0.00 H new ATOM 140 N CYS A 10 -0.062 -4.461 -0.603 1.00 0.00 N ATOM 141 CA CYS A 10 0.779 -3.255 -0.615 1.00 0.00 C ATOM 142 C CYS A 10 1.010 -2.698 -2.029 1.00 0.00 C ATOM 143 O CYS A 10 1.798 -3.214 -2.828 1.00 0.00 O ATOM 144 CB CYS A 10 2.034 -3.650 0.146 1.00 0.00 C ATOM 145 SG CYS A 10 3.442 -2.540 -0.149 1.00 0.00 S ATOM 0 H CYS A 10 0.479 -5.326 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 10 0.301 -2.405 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.812 -3.666 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.316 -4.664 -0.136 1.00 0.00 H new ATOM 150 N ARG A 11 0.282 -1.608 -2.284 1.00 0.00 N ATOM 151 CA ARG A 11 0.205 -0.958 -3.584 1.00 0.00 C ATOM 152 C ARG A 11 1.281 0.147 -3.703 1.00 0.00 C ATOM 153 O ARG A 11 1.620 0.855 -2.746 1.00 0.00 O ATOM 154 CB ARG A 11 -1.183 -0.293 -3.695 1.00 0.00 C ATOM 155 CG ARG A 11 -2.455 -1.123 -3.414 1.00 0.00 C ATOM 156 CD ARG A 11 -3.570 -0.786 -4.388 1.00 0.00 C ATOM 157 NE ARG A 11 -3.805 -1.956 -5.230 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.232 -1.955 -6.506 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.647 -0.867 -7.148 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.247 -3.102 -7.157 1.00 0.00 N ATOM 0 H ARG A 11 -0.282 -1.146 -1.571 1.00 0.00 H new ATOM 0 HA ARG A 11 0.365 -1.696 -4.370 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.192 0.557 -3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.272 0.107 -4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.220 -2.185 -3.483 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.793 -0.937 -2.395 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.478 -0.516 -3.849 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.295 0.074 -4.999 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.627 -2.867 -4.807 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.654 0.035 -6.672 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.959 -0.934 -8.117 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.940 -3.956 -6.692 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.565 -3.135 -8.126 1.00 0.00 H new ATOM 174 N ARG A 12 1.749 0.303 -4.942 1.00 0.00 N ATOM 175 CA ARG A 12 2.782 1.298 -5.308 1.00 0.00 C ATOM 176 C ARG A 12 2.174 2.651 -5.800 1.00 0.00 C ATOM 177 O ARG A 12 2.375 3.093 -6.937 1.00 0.00 O ATOM 178 CB ARG A 12 3.859 0.745 -6.269 1.00 0.00 C ATOM 179 CG ARG A 12 4.621 -0.530 -5.825 1.00 0.00 C ATOM 180 CD ARG A 12 5.658 -1.031 -6.878 1.00 0.00 C ATOM 181 NE ARG A 12 4.999 -1.721 -8.020 1.00 0.00 N ATOM 182 CZ ARG A 12 4.854 -1.211 -9.261 1.00 0.00 C ATOM 183 NH1 ARG A 12 5.287 -0.008 -9.633 1.00 0.00 N ATOM 184 NH2 ARG A 12 4.240 -1.952 -10.165 1.00 0.00 N ATOM 0 H ARG A 12 1.426 -0.256 -5.731 1.00 0.00 H new ATOM 0 HA ARG A 12 3.308 1.519 -4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.382 0.536 -7.226 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.592 1.533 -6.443 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.137 -0.328 -4.886 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.901 -1.325 -5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.236 -0.185 -7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.362 -1.712 -6.399 1.00 0.00 H new ATOM 0 HE ARG A 12 4.627 -2.655 -7.851 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.764 0.593 -8.961 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.142 0.313 -10.590 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.893 -2.878 -9.915 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.113 -1.598 -11.113 1.00 0.00 H new ATOM 198 N TYR A 13 1.448 3.310 -4.888 1.00 0.00 N ATOM 199 CA TYR A 13 1.005 4.710 -5.019 1.00 0.00 C ATOM 200 C TYR A 13 2.028 5.702 -4.362 1.00 0.00 C ATOM 201 O TYR A 13 2.891 5.256 -3.594 1.00 0.00 O ATOM 202 CB TYR A 13 -0.393 4.853 -4.376 1.00 0.00 C ATOM 203 CG TYR A 13 -1.587 4.088 -4.967 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.913 4.162 -6.326 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.397 3.340 -4.105 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.028 3.485 -6.815 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.520 2.687 -4.593 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.835 2.753 -5.948 1.00 0.00 C ATOM 209 OH TYR A 13 -4.972 2.147 -6.413 1.00 0.00 O ATOM 0 H TYR A 13 1.143 2.877 -4.016 1.00 0.00 H new ATOM 0 HA TYR A 13 0.950 4.968 -6.077 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.302 4.557 -3.331 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.649 5.913 -4.386 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.299 4.745 -6.997 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.147 3.271 -3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.267 3.528 -7.867 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.152 2.126 -3.920 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.417 1.677 -5.677 1.00 0.00 H new ATOM 234 N GLY A 15 4.175 7.701 -2.134 1.00 0.00 N ATOM 235 CA GLY A 15 4.375 7.859 -0.670 1.00 0.00 C ATOM 236 C GLY A 15 3.778 6.767 0.263 1.00 0.00 C ATOM 237 O GLY A 15 3.577 7.034 1.450 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.447 7.911 -0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.952 8.820 -0.375 1.00 0.00 H new ATOM 241 N CYS A 16 3.533 5.551 -0.256 1.00 0.00 N ATOM 242 CA CYS A 16 3.116 4.359 0.499 1.00 0.00 C ATOM 243 C CYS A 16 4.237 3.288 0.749 1.00 0.00 C ATOM 244 O CYS A 16 3.965 2.215 1.294 1.00 0.00 O ATOM 245 CB CYS A 16 2.004 3.769 -0.380 1.00 0.00 C ATOM 246 SG CYS A 16 1.473 2.216 0.300 1.00 0.00 S ATOM 0 H CYS A 16 3.624 5.366 -1.255 1.00 0.00 H new ATOM 0 HA CYS A 16 2.818 4.638 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.163 4.461 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.367 3.627 -1.398 1.00 0.00 H new ATOM 251 N SER A 17 5.520 3.604 0.498 1.00 0.00 N ATOM 252 CA SER A 17 6.658 3.044 1.295 1.00 0.00 C ATOM 253 C SER A 17 6.546 3.156 2.860 1.00 0.00 C ATOM 254 O SER A 17 7.225 2.404 3.561 1.00 0.00 O ATOM 255 CB SER A 17 7.979 3.686 0.812 1.00 0.00 C ATOM 256 OG SER A 17 8.235 3.388 -0.556 1.00 0.00 O ATOM 0 H SER A 17 5.808 4.241 -0.245 1.00 0.00 H new ATOM 0 HA SER A 17 6.629 1.971 1.107 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.930 4.767 0.947 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.805 3.325 1.425 1.00 0.00 H new ATOM 0 HG SER A 17 9.076 3.810 -0.831 1.00 0.00 H new ATOM 262 N SER A 18 5.681 4.054 3.382 1.00 0.00 N ATOM 263 CA SER A 18 5.190 4.060 4.775 1.00 0.00 C ATOM 264 C SER A 18 3.669 3.780 4.970 1.00 0.00 C ATOM 265 O SER A 18 3.105 4.158 6.003 1.00 0.00 O ATOM 266 CB SER A 18 5.648 5.399 5.382 1.00 0.00 C ATOM 267 OG SER A 18 4.873 6.503 4.918 1.00 0.00 O ATOM 0 H SER A 18 5.294 4.817 2.827 1.00 0.00 H new ATOM 0 HA SER A 18 5.620 3.208 5.302 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.581 5.343 6.469 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.697 5.566 5.135 1.00 0.00 H new ATOM 0 HG SER A 18 5.200 7.329 5.332 1.00 0.00 H new ATOM 273 N ALA A 19 3.042 2.981 4.081 1.00 0.00 N ATOM 274 CA ALA A 19 1.969 2.055 4.490 1.00 0.00 C ATOM 275 C ALA A 19 2.539 0.872 5.309 1.00 0.00 C ATOM 276 O ALA A 19 3.726 0.529 5.293 1.00 0.00 O ATOM 277 CB ALA A 19 1.143 1.569 3.290 1.00 0.00 C ATOM 0 H ALA A 19 3.259 2.959 3.085 1.00 0.00 H new ATOM 0 HA ALA A 19 1.288 2.608 5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.364 0.889 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.684 2.424 2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.794 1.048 2.588 1.00 0.00 H new ATOM 283 N SER A 20 1.628 0.307 6.083 1.00 0.00 N ATOM 284 CA SER A 20 1.924 -0.766 7.030 1.00 0.00 C ATOM 285 C SER A 20 1.843 -2.233 6.520 1.00 0.00 C ATOM 286 O SER A 20 2.677 -3.057 6.899 1.00 0.00 O ATOM 287 CB SER A 20 0.991 -0.510 8.192 1.00 0.00 C ATOM 288 OG SER A 20 -0.401 -0.623 7.893 1.00 0.00 O ATOM 0 H SER A 20 0.646 0.582 6.074 1.00 0.00 H new ATOM 0 HA SER A 20 2.983 -0.718 7.282 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.232 -1.211 8.991 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.183 0.491 8.577 1.00 0.00 H new ATOM 0 HG SER A 20 -0.925 -0.443 8.701 1.00 0.00 H new ATOM 294 N CYS A 21 0.880 -2.555 5.637 1.00 0.00 N ATOM 295 CA CYS A 21 1.000 -3.737 4.712 1.00 0.00 C ATOM 296 C CYS A 21 2.294 -3.856 3.815 1.00 0.00 C ATOM 297 O CYS A 21 2.700 -4.952 3.423 1.00 0.00 O ATOM 298 CB CYS A 21 -0.259 -3.759 3.826 1.00 0.00 C ATOM 299 SG CYS A 21 -0.517 -2.182 2.981 1.00 0.00 S ATOM 0 H CYS A 21 0.012 -2.030 5.532 1.00 0.00 H new ATOM 0 HA CYS A 21 1.097 -4.601 5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.169 -4.556 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.130 -3.989 4.439 1.00 0.00 H new ATOM 304 N CYS A 22 2.932 -2.708 3.561 1.00 0.00 N ATOM 305 CA CYS A 22 4.268 -2.532 2.957 1.00 0.00 C ATOM 306 C CYS A 22 5.512 -2.888 3.816 1.00 0.00 C ATOM 307 O CYS A 22 6.542 -3.311 3.285 1.00 0.00 O ATOM 308 CB CYS A 22 4.273 -1.051 2.502 1.00 0.00 C ATOM 309 SG CYS A 22 3.383 -0.859 0.937 1.00 0.00 S ATOM 0 H CYS A 22 2.502 -1.811 3.786 1.00 0.00 H new ATOM 0 HA CYS A 22 4.389 -3.261 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.810 -0.429 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.300 -0.704 2.387 1.00 0.00 H new ATOM 314 N GLN A 23 5.374 -2.763 5.132 1.00 0.00 N ATOM 315 CA GLN A 23 6.295 -3.280 6.148 1.00 0.00 C ATOM 316 C GLN A 23 6.452 -4.838 6.235 1.00 0.00 C ATOM 317 O GLN A 23 7.556 -5.306 6.525 1.00 0.00 O ATOM 318 CB GLN A 23 5.877 -2.574 7.454 1.00 0.00 C ATOM 319 CG GLN A 23 5.947 -1.015 7.538 1.00 0.00 C ATOM 320 CD GLN A 23 7.153 -0.322 6.858 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.299 -0.738 7.025 1.00 0.00 O ATOM 322 NE2 GLN A 23 6.937 0.689 6.018 1.00 0.00 N ATOM 0 H GLN A 23 4.578 -2.275 5.543 1.00 0.00 H new ATOM 0 HA GLN A 23 7.325 -3.044 5.879 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.850 -2.868 7.671 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.499 -2.973 8.255 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.034 -0.612 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.945 -0.733 8.591 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.990 1.039 5.874 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.719 1.113 5.518 1.00 0.00 H new ATOM 331 N ARG A 24 5.402 -5.625 5.909 1.00 0.00 N ATOM 332 CA ARG A 24 5.501 -7.089 5.617 1.00 0.00 C ATOM 333 C ARG A 24 6.592 -7.562 4.582 1.00 0.00 C ATOM 334 O ARG A 24 7.031 -8.709 4.673 1.00 0.00 O ATOM 335 CB ARG A 24 4.081 -7.647 5.194 1.00 0.00 C ATOM 336 CG ARG A 24 3.875 -9.180 5.310 1.00 0.00 C ATOM 337 CD ARG A 24 3.890 -9.770 6.736 1.00 0.00 C ATOM 338 NE ARG A 24 2.758 -9.292 7.571 1.00 0.00 N ATOM 339 CZ ARG A 24 2.595 -9.587 8.875 1.00 0.00 C ATOM 340 NH1 ARG A 24 3.428 -10.354 9.576 1.00 0.00 N ATOM 341 NH2 ARG A 24 1.544 -9.084 9.496 1.00 0.00 N ATOM 0 H ARG A 24 4.450 -5.267 5.838 1.00 0.00 H new ATOM 0 HA ARG A 24 5.851 -7.511 6.559 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.325 -7.154 5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.894 -7.355 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.921 -9.432 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.653 -9.674 4.728 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.855 -10.858 6.674 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.830 -9.508 7.222 1.00 0.00 H new ATOM 0 HE ARG A 24 2.056 -8.700 7.126 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.250 -10.758 9.126 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.244 -10.537 10.562 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.886 -8.492 8.988 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.390 -9.287 10.484 1.00 0.00 H new