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= 0.0295 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 -4.011 2.586 0.251 1.00 0.00 N ATOM 52 CA CYS A 4 -2.771 1.902 -0.156 1.00 0.00 C ATOM 53 C CYS A 4 -2.799 0.378 0.069 1.00 0.00 C ATOM 54 O CYS A 4 -2.318 -0.335 -0.820 1.00 0.00 O ATOM 55 CB CYS A 4 -1.505 2.469 0.455 1.00 0.00 C ATOM 56 SG CYS A 4 -0.228 1.743 -0.578 1.00 0.00 S ATOM 0 HA CYS A 4 -2.739 2.098 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.488 3.558 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.394 2.183 1.501 1.00 0.00 H new ATOM 61 N CYS A 5 -3.350 -0.122 1.205 1.00 0.00 N ATOM 62 CA CYS A 5 -3.545 -1.554 1.370 1.00 0.00 C ATOM 63 C CYS A 5 -4.979 -1.827 0.896 1.00 0.00 C ATOM 64 O CYS A 5 -5.975 -1.619 1.600 1.00 0.00 O ATOM 65 CB CYS A 5 -3.345 -1.961 2.834 1.00 0.00 C ATOM 66 SG CYS A 5 -1.870 -1.239 3.579 1.00 0.00 S ATOM 0 H CYS A 5 -3.656 0.446 1.995 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.824 -2.136 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.220 -1.660 3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.281 -3.047 2.897 1.00 0.00 H new ATOM 71 N LEU A 6 -5.025 -2.225 -0.371 1.00 0.00 N ATOM 72 CA LEU A 6 -6.246 -2.582 -1.049 1.00 0.00 C ATOM 73 C LEU A 6 -6.148 -4.099 -1.174 1.00 0.00 C ATOM 74 O LEU A 6 -5.168 -4.689 -1.654 1.00 0.00 O ATOM 75 CB LEU A 6 -6.257 -1.991 -2.454 1.00 0.00 C ATOM 76 CG LEU A 6 -7.613 -2.025 -3.153 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.777 -1.286 -2.461 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.499 -1.611 -4.609 1.00 0.00 C ATOM 0 H LEU A 6 -4.195 -2.307 -0.958 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.134 -2.229 -0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.918 -0.957 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.535 -2.532 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.897 -3.075 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.681 -1.388 -3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.946 -1.717 -1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.528 -0.230 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.483 -1.647 -5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.106 -0.596 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.826 -2.292 -5.129 1.00 0.00 H new ATOM 90 N TYR A 7 -7.238 -4.687 -0.726 1.00 0.00 N ATOM 91 CA TYR A 7 -7.371 -6.144 -0.523 1.00 0.00 C ATOM 92 C TYR A 7 -6.412 -6.767 0.573 1.00 0.00 C ATOM 93 O TYR A 7 -6.047 -7.947 0.545 1.00 0.00 O ATOM 94 CB TYR A 7 -7.222 -6.849 -1.888 1.00 0.00 C ATOM 95 CG TYR A 7 -7.847 -6.311 -3.205 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.140 -5.780 -3.264 1.00 0.00 C ATOM 97 CD2 TYR A 7 -7.000 -6.168 -4.315 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.561 -5.088 -4.398 1.00 0.00 C ATOM 99 CE2 TYR A 7 -7.426 -5.486 -5.448 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.708 -4.947 -5.491 1.00 0.00 C ATOM 101 OH TYR A 7 -9.110 -4.227 -6.586 1.00 0.00 O ATOM 0 H TYR A 7 -8.082 -4.169 -0.483 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.365 -6.315 -0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.151 -6.939 -2.071 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.609 -7.859 -1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.813 -5.907 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.007 -6.592 -4.288 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.552 -4.659 -4.430 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.763 -5.374 -6.294 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.396 -4.227 -7.257 1.00 0.00 H new ATOM 111 N GLY A 8 -5.999 -5.902 1.504 1.00 0.00 N ATOM 112 CA GLY A 8 -4.821 -6.054 2.359 1.00 0.00 C ATOM 113 C GLY A 8 -3.414 -5.660 1.879 1.00 0.00 C ATOM 114 O GLY A 8 -2.529 -5.557 2.730 1.00 0.00 O ATOM 0 H GLY A 8 -6.503 -5.035 1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.015 -5.484 3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.773 -7.104 2.646 1.00 0.00 H new ATOM 118 N LYS A 9 -3.168 -5.548 0.566 1.00 0.00 N ATOM 119 CA LYS A 9 -1.833 -5.763 -0.018 1.00 0.00 C ATOM 120 C LYS A 9 -1.292 -4.469 -0.668 1.00 0.00 C ATOM 121 O LYS A 9 -1.982 -3.532 -1.082 1.00 0.00 O ATOM 122 CB LYS A 9 -1.933 -6.916 -1.069 1.00 0.00 C ATOM 123 CG LYS A 9 -2.350 -8.321 -0.557 1.00 0.00 C ATOM 124 CD LYS A 9 -2.674 -9.339 -1.670 1.00 0.00 C ATOM 125 CE LYS A 9 -1.432 -9.786 -2.499 1.00 0.00 C ATOM 126 NZ LYS A 9 -1.814 -10.790 -3.506 1.00 0.00 N ATOM 0 H LYS A 9 -3.884 -5.307 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.132 -6.041 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.647 -6.612 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.963 -7.011 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.546 -8.721 0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.224 -8.215 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.135 -10.219 -1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.411 -8.903 -2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.986 -8.921 -2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.674 -10.200 -1.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.973 -11.075 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.218 -11.622 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.520 -10.383 -4.152 1.00 0.00 H new ATOM 140 N CYS A 10 0.032 -4.508 -0.691 1.00 0.00 N ATOM 141 CA CYS A 10 0.903 -3.322 -0.716 1.00 0.00 C ATOM 142 C CYS A 10 1.179 -2.792 -2.135 1.00 0.00 C ATOM 143 O CYS A 10 2.039 -3.278 -2.877 1.00 0.00 O ATOM 144 CB CYS A 10 2.137 -3.724 0.075 1.00 0.00 C ATOM 145 SG CYS A 10 3.560 -2.632 -0.229 1.00 0.00 S ATOM 0 H CYS A 10 0.553 -5.385 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 10 0.426 -2.455 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.899 -3.715 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.410 -4.748 -0.182 1.00 0.00 H new ATOM 150 N ARG A 11 0.410 -1.749 -2.451 1.00 0.00 N ATOM 151 CA ARG A 11 0.445 -1.064 -3.752 1.00 0.00 C ATOM 152 C ARG A 11 1.447 0.103 -3.751 1.00 0.00 C ATOM 153 O ARG A 11 1.988 0.572 -2.742 1.00 0.00 O ATOM 154 CB ARG A 11 -0.943 -0.546 -4.177 1.00 0.00 C ATOM 155 CG ARG A 11 -1.944 -1.644 -4.334 1.00 0.00 C ATOM 156 CD ARG A 11 -3.295 -1.018 -4.691 1.00 0.00 C ATOM 157 NE ARG A 11 -4.013 -2.176 -5.172 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.386 -2.399 -6.449 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.575 -1.430 -7.342 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.588 -3.644 -6.831 1.00 0.00 N ATOM 0 H ARG A 11 -0.267 -1.347 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 11 0.769 -1.811 -4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.304 0.166 -3.435 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.852 -0.005 -5.119 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.629 -2.336 -5.115 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.024 -2.219 -3.411 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.779 -0.561 -3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.203 -0.243 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.260 -2.888 -4.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.437 -0.456 -7.074 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.857 -1.662 -8.294 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.462 -4.408 -6.167 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.871 -3.844 -7.790 1.00 0.00 H new ATOM 174 N ARG A 12 1.634 0.540 -4.990 1.00 0.00 N ATOM 175 CA ARG A 12 2.661 1.467 -5.416 1.00 0.00 C ATOM 176 C ARG A 12 2.153 2.894 -5.782 1.00 0.00 C ATOM 177 O ARG A 12 2.461 3.449 -6.842 1.00 0.00 O ATOM 178 CB ARG A 12 3.399 0.710 -6.560 1.00 0.00 C ATOM 179 CG ARG A 12 2.654 0.410 -7.892 1.00 0.00 C ATOM 180 CD ARG A 12 1.976 -0.983 -7.921 1.00 0.00 C ATOM 181 NE ARG A 12 0.994 -1.131 -9.024 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.296 -0.734 -8.972 1.00 0.00 C ATOM 183 NH1 ARG A 12 -0.844 -0.108 -7.933 1.00 0.00 N ATOM 184 NH2 ARG A 12 -1.061 -0.976 -10.020 1.00 0.00 N ATOM 0 H ARG A 12 1.039 0.238 -5.761 1.00 0.00 H new ATOM 0 HA ARG A 12 3.339 1.721 -4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.291 1.285 -6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.737 -0.243 -6.154 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.897 1.177 -8.056 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.362 0.478 -8.718 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.743 -1.751 -8.020 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.473 -1.155 -6.969 1.00 0.00 H new ATOM 0 HE ARG A 12 1.318 -1.566 -9.888 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.281 0.100 -7.108 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.827 0.164 -7.962 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.673 -1.450 -10.836 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.040 -0.690 -10.014 1.00 0.00 H new ATOM 198 N TYR A 13 1.401 3.489 -4.849 1.00 0.00 N ATOM 199 CA TYR A 13 0.913 4.875 -4.926 1.00 0.00 C ATOM 200 C TYR A 13 1.891 5.873 -4.216 1.00 0.00 C ATOM 201 O TYR A 13 2.765 5.422 -3.464 1.00 0.00 O ATOM 202 CB TYR A 13 -0.505 4.917 -4.314 1.00 0.00 C ATOM 203 CG TYR A 13 -1.635 4.090 -4.961 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.909 4.150 -6.332 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.404 3.252 -4.146 1.00 0.00 C ATOM 206 CE1 TYR A 13 -2.921 3.365 -6.880 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.426 2.485 -4.690 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.679 2.533 -6.059 1.00 0.00 C ATOM 209 OH TYR A 13 -4.698 1.787 -6.592 1.00 0.00 O ATOM 0 H TYR A 13 1.107 3.010 -3.998 1.00 0.00 H new ATOM 0 HA TYR A 13 0.869 5.196 -5.967 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.422 4.600 -3.274 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.826 5.959 -4.305 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.334 4.807 -6.967 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.201 3.201 -3.086 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.118 3.401 -7.941 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.024 1.852 -4.052 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.124 1.261 -5.883 1.00 0.00 H new ATOM 234 N GLY A 15 4.079 7.794 -1.984 1.00 0.00 N ATOM 235 CA GLY A 15 4.336 7.864 -0.521 1.00 0.00 C ATOM 236 C GLY A 15 3.796 6.709 0.371 1.00 0.00 C ATOM 237 O GLY A 15 3.693 6.887 1.588 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.414 7.924 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.912 8.798 -0.152 1.00 0.00 H new ATOM 241 N CYS A 16 3.490 5.539 -0.216 1.00 0.00 N ATOM 242 CA CYS A 16 3.108 4.300 0.481 1.00 0.00 C ATOM 243 C CYS A 16 4.251 3.241 0.674 1.00 0.00 C ATOM 244 O CYS A 16 4.009 2.157 1.213 1.00 0.00 O ATOM 245 CB CYS A 16 2.000 3.724 -0.411 1.00 0.00 C ATOM 246 SG CYS A 16 1.498 2.135 0.218 1.00 0.00 S ATOM 0 H CYS A 16 3.503 5.427 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 16 2.816 4.529 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.148 4.403 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.358 3.625 -1.436 1.00 0.00 H new ATOM 251 N SER A 17 5.520 3.575 0.376 1.00 0.00 N ATOM 252 CA SER A 17 6.691 3.031 1.134 1.00 0.00 C ATOM 253 C SER A 17 6.630 3.106 2.705 1.00 0.00 C ATOM 254 O SER A 17 7.327 2.338 3.370 1.00 0.00 O ATOM 255 CB SER A 17 7.984 3.689 0.598 1.00 0.00 C ATOM 256 OG SER A 17 8.024 5.089 0.865 1.00 0.00 O ATOM 0 H SER A 17 5.773 4.214 -0.378 1.00 0.00 H new ATOM 0 HA SER A 17 6.672 1.957 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.850 3.209 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.056 3.523 -0.477 1.00 0.00 H new ATOM 0 HG SER A 17 8.857 5.466 0.512 1.00 0.00 H new ATOM 262 N SER A 18 5.787 4.000 3.266 1.00 0.00 N ATOM 263 CA SER A 18 5.337 3.987 4.673 1.00 0.00 C ATOM 264 C SER A 18 3.825 3.693 4.908 1.00 0.00 C ATOM 265 O SER A 18 3.288 4.052 5.961 1.00 0.00 O ATOM 266 CB SER A 18 5.800 5.327 5.276 1.00 0.00 C ATOM 267 OG SER A 18 5.001 6.427 4.845 1.00 0.00 O ATOM 0 H SER A 18 5.389 4.774 2.735 1.00 0.00 H new ATOM 0 HA SER A 18 5.788 3.134 5.180 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.767 5.263 6.364 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.839 5.506 4.999 1.00 0.00 H new ATOM 0 HG SER A 18 5.333 7.253 5.255 1.00 0.00 H new ATOM 273 N ALA A 19 3.179 2.902 4.024 1.00 0.00 N ATOM 274 CA ALA A 19 2.118 1.970 4.443 1.00 0.00 C ATOM 275 C ALA A 19 2.708 0.786 5.246 1.00 0.00 C ATOM 276 O ALA A 19 3.893 0.441 5.197 1.00 0.00 O ATOM 277 CB ALA A 19 1.287 1.479 3.249 1.00 0.00 C ATOM 0 H ALA A 19 3.374 2.892 3.023 1.00 0.00 H new ATOM 0 HA ALA A 19 1.441 2.516 5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.515 0.794 3.600 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.819 2.331 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.936 0.963 2.542 1.00 0.00 H new ATOM 283 N SER A 20 1.816 0.219 6.040 1.00 0.00 N ATOM 284 CA SER A 20 2.133 -0.867 6.966 1.00 0.00 C ATOM 285 C SER A 20 2.039 -2.329 6.442 1.00 0.00 C ATOM 286 O SER A 20 2.872 -3.162 6.802 1.00 0.00 O ATOM 287 CB SER A 20 1.228 -0.624 8.153 1.00 0.00 C ATOM 288 OG SER A 20 -0.170 -0.730 7.885 1.00 0.00 O ATOM 0 H SER A 20 0.836 0.500 6.064 1.00 0.00 H new ATOM 0 HA SER A 20 3.199 -0.823 7.191 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.486 -1.335 8.937 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.431 0.372 8.546 1.00 0.00 H new ATOM 0 HG SER A 20 -0.675 -0.559 8.708 1.00 0.00 H new ATOM 294 N CYS A 21 1.063 -2.631 5.568 1.00 0.00 N ATOM 295 CA CYS A 21 1.158 -3.799 4.625 1.00 0.00 C ATOM 296 C CYS A 21 2.444 -3.925 3.719 1.00 0.00 C ATOM 297 O CYS A 21 2.841 -5.023 3.322 1.00 0.00 O ATOM 298 CB CYS A 21 -0.104 -3.783 3.742 1.00 0.00 C ATOM 299 SG CYS A 21 -0.292 -2.226 2.841 1.00 0.00 S ATOM 0 H CYS A 21 0.198 -2.097 5.482 1.00 0.00 H new ATOM 0 HA CYS A 21 1.242 -4.674 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.058 -4.608 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.983 -3.948 4.365 1.00 0.00 H new ATOM 304 N CYS A 22 3.087 -2.779 3.464 1.00 0.00 N ATOM 305 CA CYS A 22 4.419 -2.612 2.848 1.00 0.00 C ATOM 306 C CYS A 22 5.667 -2.995 3.693 1.00 0.00 C ATOM 307 O CYS A 22 6.700 -3.385 3.143 1.00 0.00 O ATOM 308 CB CYS A 22 4.425 -1.128 2.400 1.00 0.00 C ATOM 309 SG CYS A 22 3.522 -0.940 0.842 1.00 0.00 S ATOM 0 H CYS A 22 2.666 -1.880 3.697 1.00 0.00 H new ATOM 0 HA CYS A 22 4.534 -3.333 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.969 -0.506 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.451 -0.782 2.278 1.00 0.00 H new ATOM 314 N GLN A 23 5.528 -2.933 5.012 1.00 0.00 N ATOM 315 CA GLN A 23 6.499 -3.392 6.004 1.00 0.00 C ATOM 316 C GLN A 23 6.640 -4.930 6.225 1.00 0.00 C ATOM 317 O GLN A 23 7.747 -5.383 6.532 1.00 0.00 O ATOM 318 CB GLN A 23 6.099 -2.660 7.301 1.00 0.00 C ATOM 319 CG GLN A 23 6.168 -1.104 7.374 1.00 0.00 C ATOM 320 CD GLN A 23 7.356 -0.415 6.659 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.504 -0.844 6.779 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.123 0.614 5.847 1.00 0.00 N ATOM 0 H GLN A 23 4.691 -2.541 5.443 1.00 0.00 H new ATOM 0 HA GLN A 23 7.498 -3.155 5.639 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.074 -2.950 7.533 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.729 -3.050 8.100 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.244 -0.705 6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.193 -0.816 8.425 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.175 0.976 5.741 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.892 1.040 5.330 1.00 0.00 H new ATOM 331 N ARG A 24 5.540 -5.706 6.162 1.00 0.00 N ATOM 332 CA ARG A 24 5.468 -7.071 6.729 1.00 0.00 C ATOM 333 C ARG A 24 4.451 -7.859 5.898 1.00 0.00 C ATOM 334 O ARG A 24 3.384 -7.373 5.509 1.00 0.00 O ATOM 335 CB ARG A 24 4.976 -6.957 8.203 1.00 0.00 C ATOM 336 CG ARG A 24 5.094 -8.223 9.090 1.00 0.00 C ATOM 337 CD ARG A 24 6.512 -8.798 9.296 1.00 0.00 C ATOM 338 NE ARG A 24 7.419 -7.856 10.001 1.00 0.00 N ATOM 339 CZ ARG A 24 8.748 -8.033 10.137 1.00 0.00 C ATOM 340 NH1 ARG A 24 9.410 -9.090 9.670 1.00 0.00 N ATOM 341 NH2 ARG A 24 9.435 -7.102 10.773 1.00 0.00 N ATOM 0 H ARG A 24 4.674 -5.405 5.716 1.00 0.00 H new ATOM 0 HA ARG A 24 6.436 -7.571 6.708 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.535 -6.154 8.684 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.930 -6.652 8.187 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.675 -7.992 10.070 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.471 -9.003 8.653 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.444 -9.725 9.866 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.941 -9.051 8.326 1.00 0.00 H new ATOM 0 HE ARG A 24 7.007 -7.017 10.410 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.909 -9.828 9.175 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.418 -9.162 9.808 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.958 -6.280 11.144 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.443 -7.205 10.894 1.00 0.00 H new