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 30:sc= 0.228 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=0.000425 X(o=0.00043,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 -4.027 2.507 0.349 1.00 0.00 N ATOM 52 CA CYS A 4 -2.769 1.847 -0.041 1.00 0.00 C ATOM 53 C CYS A 4 -2.708 0.336 0.260 1.00 0.00 C ATOM 54 O CYS A 4 -2.018 -0.364 -0.490 1.00 0.00 O ATOM 55 CB CYS A 4 -1.531 2.500 0.535 1.00 0.00 C ATOM 56 SG CYS A 4 -0.248 1.802 -0.503 1.00 0.00 S ATOM 0 HA CYS A 4 -2.774 1.976 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.570 3.587 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.388 2.253 1.587 1.00 0.00 H new ATOM 61 N CYS A 5 -3.393 -0.182 1.305 1.00 0.00 N ATOM 62 CA CYS A 5 -3.581 -1.618 1.427 1.00 0.00 C ATOM 63 C CYS A 5 -4.998 -1.881 0.903 1.00 0.00 C ATOM 64 O CYS A 5 -6.011 -1.719 1.596 1.00 0.00 O ATOM 65 CB CYS A 5 -3.416 -2.049 2.884 1.00 0.00 C ATOM 66 SG CYS A 5 -1.974 -1.311 3.673 1.00 0.00 S ATOM 0 H CYS A 5 -3.811 0.371 2.053 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.846 -2.190 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.311 -1.774 3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.333 -3.135 2.929 1.00 0.00 H new ATOM 71 N LEU A 6 -5.019 -2.226 -0.382 1.00 0.00 N ATOM 72 CA LEU A 6 -6.224 -2.615 -1.075 1.00 0.00 C ATOM 73 C LEU A 6 -6.066 -4.120 -1.247 1.00 0.00 C ATOM 74 O LEU A 6 -5.046 -4.655 -1.708 1.00 0.00 O ATOM 75 CB LEU A 6 -6.264 -1.987 -2.463 1.00 0.00 C ATOM 76 CG LEU A 6 -7.616 -2.029 -3.165 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.793 -1.348 -2.436 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.512 -1.542 -4.600 1.00 0.00 C ATOM 0 H LEU A 6 -4.185 -2.240 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.124 -2.313 -0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.949 -0.947 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.532 -2.493 -3.092 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.875 -3.088 -3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.698 -1.446 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.946 -1.825 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.568 -0.292 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.494 -1.585 -5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.150 -0.514 -4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.818 -2.177 -5.150 1.00 0.00 H new ATOM 90 N TYR A 7 -7.155 -4.766 -0.873 1.00 0.00 N ATOM 91 CA TYR A 7 -7.245 -6.233 -0.743 1.00 0.00 C ATOM 92 C TYR A 7 -6.326 -6.868 0.384 1.00 0.00 C ATOM 93 O TYR A 7 -5.935 -8.038 0.339 1.00 0.00 O ATOM 94 CB TYR A 7 -6.982 -6.866 -2.128 1.00 0.00 C ATOM 95 CG TYR A 7 -7.519 -6.279 -3.464 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.851 -5.892 -3.631 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.587 -5.966 -4.469 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.244 -5.201 -4.776 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.982 -5.279 -5.611 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.311 -4.901 -5.767 1.00 0.00 C ATOM 101 OH TYR A 7 -8.692 -4.185 -6.873 1.00 0.00 O ATOM 0 H TYR A 7 -8.026 -4.288 -0.643 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.254 -6.463 -0.402 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.899 -6.927 -2.235 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.355 -7.889 -2.072 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.579 -6.129 -2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.555 -6.262 -4.353 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.274 -4.897 -4.895 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.258 -5.039 -6.376 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.921 -4.062 -7.465 1.00 0.00 H new ATOM 111 N GLY A 8 -5.975 -6.024 1.361 1.00 0.00 N ATOM 112 CA GLY A 8 -4.817 -6.164 2.248 1.00 0.00 C ATOM 113 C GLY A 8 -3.407 -5.733 1.815 1.00 0.00 C ATOM 114 O GLY A 8 -2.543 -5.632 2.689 1.00 0.00 O ATOM 0 H GLY A 8 -6.518 -5.184 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.049 -5.612 3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.755 -7.217 2.521 1.00 0.00 H new ATOM 118 N LYS A 9 -3.134 -5.588 0.512 1.00 0.00 N ATOM 119 CA LYS A 9 -1.788 -5.762 -0.048 1.00 0.00 C ATOM 120 C LYS A 9 -1.294 -4.441 -0.668 1.00 0.00 C ATOM 121 O LYS A 9 -2.011 -3.530 -1.094 1.00 0.00 O ATOM 122 CB LYS A 9 -1.839 -6.896 -1.124 1.00 0.00 C ATOM 123 CG LYS A 9 -2.245 -8.316 -0.646 1.00 0.00 C ATOM 124 CD LYS A 9 -2.472 -9.334 -1.782 1.00 0.00 C ATOM 125 CE LYS A 9 -3.788 -9.094 -2.585 1.00 0.00 C ATOM 126 NZ LYS A 9 -3.962 -10.122 -3.624 1.00 0.00 N ATOM 0 H LYS A 9 -3.840 -5.347 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.089 -6.041 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.538 -6.590 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.855 -6.965 -1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.469 -8.698 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.158 -8.239 -0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.626 -9.294 -2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.493 -10.338 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.641 -9.108 -1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.763 -8.106 -3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.844 -9.943 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.158 -10.090 -4.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.008 -11.061 -3.179 1.00 0.00 H new ATOM 140 N CYS A 10 0.028 -4.430 -0.658 1.00 0.00 N ATOM 141 CA CYS A 10 0.857 -3.220 -0.723 1.00 0.00 C ATOM 142 C CYS A 10 1.103 -2.771 -2.167 1.00 0.00 C ATOM 143 O CYS A 10 1.939 -3.322 -2.892 1.00 0.00 O ATOM 144 CB CYS A 10 2.102 -3.578 0.070 1.00 0.00 C ATOM 145 SG CYS A 10 3.502 -2.461 -0.241 1.00 0.00 S ATOM 0 H CYS A 10 0.580 -5.286 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 10 0.380 -2.340 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.863 -3.562 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.399 -4.598 -0.175 1.00 0.00 H new ATOM 150 N ARG A 11 0.322 -1.757 -2.553 1.00 0.00 N ATOM 151 CA ARG A 11 0.314 -1.202 -3.899 1.00 0.00 C ATOM 152 C ARG A 11 1.053 0.162 -3.922 1.00 0.00 C ATOM 153 O ARG A 11 1.060 0.952 -2.972 1.00 0.00 O ATOM 154 CB ARG A 11 -1.110 -1.115 -4.459 1.00 0.00 C ATOM 155 CG ARG A 11 -2.342 -0.844 -3.567 1.00 0.00 C ATOM 156 CD ARG A 11 -3.588 -0.643 -4.401 1.00 0.00 C ATOM 157 NE ARG A 11 -3.917 -1.822 -5.238 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.422 -1.780 -6.485 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.918 -0.686 -7.052 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.434 -2.898 -7.185 1.00 0.00 N ATOM 0 H ARG A 11 -0.333 -1.294 -1.922 1.00 0.00 H new ATOM 0 HA ARG A 11 0.858 -1.876 -4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.098 -0.333 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.300 -2.057 -4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.490 -1.680 -2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.164 0.041 -2.955 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.429 -0.425 -3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.453 0.227 -5.044 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.746 -2.743 -4.835 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.932 0.194 -6.537 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.285 -0.726 -8.003 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.068 -3.759 -6.778 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.810 -2.902 -8.133 1.00 0.00 H new ATOM 174 N ARG A 12 1.663 0.392 -5.086 1.00 0.00 N ATOM 175 CA ARG A 12 2.693 1.411 -5.304 1.00 0.00 C ATOM 176 C ARG A 12 2.155 2.803 -5.750 1.00 0.00 C ATOM 177 O ARG A 12 2.506 3.349 -6.801 1.00 0.00 O ATOM 178 CB ARG A 12 3.720 0.738 -6.272 1.00 0.00 C ATOM 179 CG ARG A 12 3.285 0.477 -7.746 1.00 0.00 C ATOM 180 CD ARG A 12 4.128 -0.582 -8.500 1.00 0.00 C ATOM 181 NE ARG A 12 3.469 -0.935 -9.780 1.00 0.00 N ATOM 182 CZ ARG A 12 3.979 -1.784 -10.694 1.00 0.00 C ATOM 183 NH1 ARG A 12 5.153 -2.400 -10.565 1.00 0.00 N ATOM 184 NH2 ARG A 12 3.273 -2.018 -11.785 1.00 0.00 N ATOM 0 H ARG A 12 1.448 -0.141 -5.929 1.00 0.00 H new ATOM 0 HA ARG A 12 3.176 1.698 -4.370 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.614 1.362 -6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.010 -0.218 -5.837 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.242 0.160 -7.750 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.334 1.417 -8.295 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.128 -0.194 -8.691 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.244 -1.473 -7.883 1.00 0.00 H new ATOM 0 HE ARG A 12 2.567 -0.505 -9.983 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.724 -2.240 -9.735 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.481 -3.032 -11.296 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.370 -1.561 -11.916 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.630 -2.655 -12.497 1.00 0.00 H new ATOM 198 N TYR A 13 1.337 3.389 -4.869 1.00 0.00 N ATOM 199 CA TYR A 13 0.873 4.784 -4.965 1.00 0.00 C ATOM 200 C TYR A 13 1.880 5.775 -4.291 1.00 0.00 C ATOM 201 O TYR A 13 2.735 5.327 -3.516 1.00 0.00 O ATOM 202 CB TYR A 13 -0.521 4.907 -4.316 1.00 0.00 C ATOM 203 CG TYR A 13 -1.713 4.158 -4.927 1.00 0.00 C ATOM 204 CD1 TYR A 13 -2.032 4.261 -6.286 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.537 3.407 -4.081 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.155 3.611 -6.791 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.670 2.786 -4.584 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.980 2.882 -5.938 1.00 0.00 C ATOM 209 OH TYR A 13 -5.130 2.314 -6.417 1.00 0.00 O ATOM 0 H TYR A 13 0.970 2.900 -4.052 1.00 0.00 H new ATOM 0 HA TYR A 13 0.810 5.053 -6.019 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.428 4.581 -3.280 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.778 5.966 -4.295 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.406 4.846 -6.944 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.290 3.311 -3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.386 3.672 -7.844 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.315 2.226 -3.923 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.013 2.086 -7.363 1.00 0.00 H new ATOM 234 N GLY A 15 4.118 7.707 -2.159 1.00 0.00 N ATOM 235 CA GLY A 15 4.372 7.836 -0.701 1.00 0.00 C ATOM 236 C GLY A 15 3.803 6.731 0.235 1.00 0.00 C ATOM 237 O GLY A 15 3.670 6.972 1.437 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.451 7.879 -0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.967 8.793 -0.374 1.00 0.00 H new ATOM 241 N CYS A 16 3.505 5.532 -0.298 1.00 0.00 N ATOM 242 CA CYS A 16 3.109 4.331 0.453 1.00 0.00 C ATOM 243 C CYS A 16 4.238 3.264 0.680 1.00 0.00 C ATOM 244 O CYS A 16 3.982 2.195 1.241 1.00 0.00 O ATOM 245 CB CYS A 16 1.981 3.744 -0.408 1.00 0.00 C ATOM 246 SG CYS A 16 1.477 2.186 0.279 1.00 0.00 S ATOM 0 H CYS A 16 3.535 5.369 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 16 2.830 4.601 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.136 4.432 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.322 3.610 -1.434 1.00 0.00 H new ATOM 251 N SER A 17 5.513 3.581 0.395 1.00 0.00 N ATOM 252 CA SER A 17 6.671 3.036 1.171 1.00 0.00 C ATOM 253 C SER A 17 6.587 3.151 2.740 1.00 0.00 C ATOM 254 O SER A 17 7.273 2.395 3.429 1.00 0.00 O ATOM 255 CB SER A 17 7.956 3.700 0.626 1.00 0.00 C ATOM 256 OG SER A 17 9.123 3.068 1.142 1.00 0.00 O ATOM 0 H SER A 17 5.781 4.209 -0.363 1.00 0.00 H new ATOM 0 HA SER A 17 6.666 1.957 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.962 3.647 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.964 4.757 0.893 1.00 0.00 H new ATOM 0 HG SER A 17 9.920 3.507 0.779 1.00 0.00 H new ATOM 262 N SER A 18 5.739 4.057 3.276 1.00 0.00 N ATOM 263 CA SER A 18 5.278 4.070 4.680 1.00 0.00 C ATOM 264 C SER A 18 3.770 3.759 4.920 1.00 0.00 C ATOM 265 O SER A 18 3.232 4.118 5.973 1.00 0.00 O ATOM 266 CB SER A 18 5.720 5.427 5.259 1.00 0.00 C ATOM 267 OG SER A 18 4.910 6.507 4.798 1.00 0.00 O ATOM 0 H SER A 18 5.346 4.821 2.727 1.00 0.00 H new ATOM 0 HA SER A 18 5.738 3.232 5.204 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.679 5.385 6.347 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.759 5.614 4.986 1.00 0.00 H new ATOM 0 HG SER A 18 5.227 7.346 5.193 1.00 0.00 H new ATOM 273 N ALA A 19 3.130 2.957 4.043 1.00 0.00 N ATOM 274 CA ALA A 19 2.073 2.021 4.469 1.00 0.00 C ATOM 275 C ALA A 19 2.663 0.842 5.277 1.00 0.00 C ATOM 276 O ALA A 19 3.854 0.512 5.245 1.00 0.00 O ATOM 277 CB ALA A 19 1.237 1.530 3.278 1.00 0.00 C ATOM 0 H ALA A 19 3.326 2.940 3.042 1.00 0.00 H new ATOM 0 HA ALA A 19 1.398 2.566 5.129 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.469 0.842 3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.764 2.382 2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.884 1.017 2.567 1.00 0.00 H new ATOM 283 N SER A 20 1.766 0.260 6.054 1.00 0.00 N ATOM 284 CA SER A 20 2.079 -0.828 6.979 1.00 0.00 C ATOM 285 C SER A 20 1.996 -2.288 6.449 1.00 0.00 C ATOM 286 O SER A 20 2.835 -3.115 6.810 1.00 0.00 O ATOM 287 CB SER A 20 1.162 -0.595 8.158 1.00 0.00 C ATOM 288 OG SER A 20 -0.233 -0.707 7.877 1.00 0.00 O ATOM 0 H SER A 20 0.783 0.531 6.064 1.00 0.00 H new ATOM 0 HA SER A 20 3.142 -0.779 7.214 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.416 -1.309 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.357 0.400 8.558 1.00 0.00 H new ATOM 0 HG SER A 20 -0.746 -0.543 8.696 1.00 0.00 H new ATOM 294 N CYS A 21 1.025 -2.597 5.571 1.00 0.00 N ATOM 295 CA CYS A 21 1.139 -3.764 4.626 1.00 0.00 C ATOM 296 C CYS A 21 2.419 -3.858 3.709 1.00 0.00 C ATOM 297 O CYS A 21 2.816 -4.944 3.280 1.00 0.00 O ATOM 298 CB CYS A 21 -0.128 -3.781 3.753 1.00 0.00 C ATOM 299 SG CYS A 21 -0.369 -2.211 2.891 1.00 0.00 S ATOM 0 H CYS A 21 0.155 -2.072 5.483 1.00 0.00 H new ATOM 0 HA CYS A 21 1.247 -4.636 5.271 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.057 -4.589 3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.997 -3.990 4.377 1.00 0.00 H new ATOM 304 N CYS A 22 3.058 -2.704 3.475 1.00 0.00 N ATOM 305 CA CYS A 22 4.388 -2.525 2.859 1.00 0.00 C ATOM 306 C CYS A 22 5.634 -2.918 3.706 1.00 0.00 C ATOM 307 O CYS A 22 6.667 -3.307 3.155 1.00 0.00 O ATOM 308 CB CYS A 22 4.391 -1.035 2.432 1.00 0.00 C ATOM 309 SG CYS A 22 3.472 -0.809 0.888 1.00 0.00 S ATOM 0 H CYS A 22 2.636 -1.810 3.726 1.00 0.00 H new ATOM 0 HA CYS A 22 4.506 -3.230 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.946 -0.425 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.417 -0.690 2.304 1.00 0.00 H new ATOM 314 N GLN A 23 5.497 -2.862 5.028 1.00 0.00 N ATOM 315 CA GLN A 23 6.477 -3.317 6.019 1.00 0.00 C ATOM 316 C GLN A 23 6.639 -4.855 6.250 1.00 0.00 C ATOM 317 O GLN A 23 7.735 -5.300 6.602 1.00 0.00 O ATOM 318 CB GLN A 23 6.064 -2.593 7.318 1.00 0.00 C ATOM 319 CG GLN A 23 6.116 -1.037 7.401 1.00 0.00 C ATOM 320 CD GLN A 23 7.304 -0.334 6.702 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.454 -0.758 6.825 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.070 0.701 5.899 1.00 0.00 N ATOM 0 H GLN A 23 4.658 -2.479 5.463 1.00 0.00 H new ATOM 0 HA GLN A 23 7.471 -3.073 5.645 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.041 -2.894 7.544 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.695 -2.980 8.118 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.192 -0.644 6.975 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.127 -0.754 8.454 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.121 1.059 5.791 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.840 1.137 5.391 1.00 0.00 H new ATOM 331 N ARG A 24 5.548 -5.633 6.154 1.00 0.00 N ATOM 332 CA ARG A 24 5.410 -6.960 6.792 1.00 0.00 C ATOM 333 C ARG A 24 4.325 -7.739 6.012 1.00 0.00 C ATOM 334 O ARG A 24 3.454 -7.194 5.325 1.00 0.00 O ATOM 335 CB ARG A 24 4.946 -6.730 8.269 1.00 0.00 C ATOM 336 CG ARG A 24 5.360 -7.839 9.264 1.00 0.00 C ATOM 337 CD ARG A 24 4.851 -7.639 10.706 1.00 0.00 C ATOM 338 NE ARG A 24 5.509 -6.499 11.395 1.00 0.00 N ATOM 339 CZ ARG A 24 5.201 -6.078 12.637 1.00 0.00 C ATOM 340 NH1 ARG A 24 4.271 -6.643 13.405 1.00 0.00 N ATOM 341 NH2 ARG A 24 5.863 -5.044 13.122 1.00 0.00 N ATOM 0 H ARG A 24 4.722 -5.356 5.623 1.00 0.00 H new ATOM 0 HA ARG A 24 6.346 -7.519 6.784 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.351 -5.780 8.618 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.860 -6.637 8.283 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.992 -8.796 8.893 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.448 -7.902 9.283 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.774 -7.473 10.687 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.023 -8.551 11.277 1.00 0.00 H new ATOM 0 HE ARG A 24 6.244 -6.001 10.893 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.743 -7.445 13.060 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.087 -6.274 14.338 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.583 -4.590 12.560 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.655 -4.699 14.059 1.00 0.00 H new