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 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= 0.00328 X(o=0.0033,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 -4.009 2.463 0.334 1.00 0.00 N ATOM 52 CA CYS A 4 -2.748 1.784 -0.017 1.00 0.00 C ATOM 53 C CYS A 4 -2.690 0.287 0.357 1.00 0.00 C ATOM 54 O CYS A 4 -1.985 -0.446 -0.345 1.00 0.00 O ATOM 55 CB CYS A 4 -1.521 2.477 0.540 1.00 0.00 C ATOM 56 SG CYS A 4 -0.209 1.775 -0.459 1.00 0.00 S ATOM 0 HA CYS A 4 -2.738 1.850 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.580 3.560 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.382 2.269 1.601 1.00 0.00 H new ATOM 61 N CYS A 5 -3.404 -0.189 1.406 1.00 0.00 N ATOM 62 CA CYS A 5 -3.615 -1.620 1.576 1.00 0.00 C ATOM 63 C CYS A 5 -5.011 -1.900 1.000 1.00 0.00 C ATOM 64 O CYS A 5 -6.049 -1.761 1.660 1.00 0.00 O ATOM 65 CB CYS A 5 -3.491 -2.004 3.047 1.00 0.00 C ATOM 66 SG CYS A 5 -2.038 -1.278 3.827 1.00 0.00 S ATOM 0 H CYS A 5 -3.830 0.395 2.126 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.867 -2.221 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.385 -1.682 3.580 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.442 -3.089 3.133 1.00 0.00 H new ATOM 71 N LEU A 6 -4.985 -2.228 -0.292 1.00 0.00 N ATOM 72 CA LEU A 6 -6.158 -2.602 -1.045 1.00 0.00 C ATOM 73 C LEU A 6 -6.037 -4.118 -1.182 1.00 0.00 C ATOM 74 O LEU A 6 -5.029 -4.687 -1.626 1.00 0.00 O ATOM 75 CB LEU A 6 -6.121 -2.002 -2.451 1.00 0.00 C ATOM 76 CG LEU A 6 -7.456 -2.050 -3.193 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.648 -1.337 -2.517 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.348 -1.636 -4.650 1.00 0.00 C ATOM 0 H LEU A 6 -4.128 -2.238 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.072 -2.261 -0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.795 -0.964 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.373 -2.533 -3.040 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.696 -3.112 -3.143 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.536 -1.442 -3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.834 -1.786 -1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.416 -0.279 -2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.331 -1.692 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.975 -0.614 -4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.660 -2.304 -5.168 1.00 0.00 H new ATOM 90 N TYR A 7 -7.141 -4.730 -0.799 1.00 0.00 N ATOM 91 CA TYR A 7 -7.270 -6.192 -0.630 1.00 0.00 C ATOM 92 C TYR A 7 -6.363 -6.825 0.506 1.00 0.00 C ATOM 93 O TYR A 7 -5.974 -7.996 0.471 1.00 0.00 O ATOM 94 CB TYR A 7 -7.037 -6.875 -1.995 1.00 0.00 C ATOM 95 CG TYR A 7 -7.579 -6.320 -3.340 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.869 -5.796 -3.474 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.667 -6.162 -4.397 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.229 -5.108 -4.632 1.00 0.00 C ATOM 99 CE2 TYR A 7 -7.033 -5.486 -5.553 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.316 -4.962 -5.674 1.00 0.00 C ATOM 101 OH TYR A 7 -8.659 -4.248 -6.792 1.00 0.00 O ATOM 0 H TYR A 7 -8.002 -4.226 -0.588 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.284 -6.377 -0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.957 -6.962 -2.113 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.430 -7.887 -1.901 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.588 -5.925 -2.678 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.671 -6.571 -4.309 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.219 -4.687 -4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.322 -5.367 -6.358 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.907 -4.243 -7.421 1.00 0.00 H new ATOM 111 N GLY A 8 -6.018 -5.975 1.476 1.00 0.00 N ATOM 112 CA GLY A 8 -4.863 -6.113 2.367 1.00 0.00 C ATOM 113 C GLY A 8 -3.449 -5.687 1.938 1.00 0.00 C ATOM 114 O GLY A 8 -2.591 -5.569 2.815 1.00 0.00 O ATOM 0 H GLY A 8 -6.561 -5.134 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.097 -5.557 3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.804 -7.165 2.645 1.00 0.00 H new ATOM 118 N LYS A 9 -3.169 -5.576 0.634 1.00 0.00 N ATOM 119 CA LYS A 9 -1.821 -5.766 0.078 1.00 0.00 C ATOM 120 C LYS A 9 -1.353 -4.479 -0.632 1.00 0.00 C ATOM 121 O LYS A 9 -2.087 -3.562 -1.018 1.00 0.00 O ATOM 122 CB LYS A 9 -1.858 -6.982 -0.905 1.00 0.00 C ATOM 123 CG LYS A 9 -2.243 -8.361 -0.311 1.00 0.00 C ATOM 124 CD LYS A 9 -2.448 -9.444 -1.388 1.00 0.00 C ATOM 125 CE LYS A 9 -2.879 -10.802 -0.762 1.00 0.00 C ATOM 126 NZ LYS A 9 -3.076 -11.818 -1.811 1.00 0.00 N ATOM 0 H LYS A 9 -3.873 -5.351 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.107 -5.975 0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.562 -6.750 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.874 -7.075 -1.365 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.463 -8.684 0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.159 -8.257 0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.206 -9.113 -2.097 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.524 -9.579 -1.949 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.119 -11.141 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.802 -10.671 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.363 -12.717 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.817 -11.500 -2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.187 -11.955 -2.333 1.00 0.00 H new ATOM 140 N CYS A 10 -0.032 -4.476 -0.716 1.00 0.00 N ATOM 141 CA CYS A 10 0.778 -3.248 -0.754 1.00 0.00 C ATOM 142 C CYS A 10 0.958 -2.678 -2.172 1.00 0.00 C ATOM 143 O CYS A 10 1.800 -3.102 -2.970 1.00 0.00 O ATOM 144 CB CYS A 10 2.056 -3.588 -0.009 1.00 0.00 C ATOM 145 SG CYS A 10 3.418 -2.430 -0.335 1.00 0.00 S ATOM 0 H CYS A 10 0.523 -5.331 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 10 0.281 -2.412 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.850 -3.602 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.371 -4.594 -0.286 1.00 0.00 H new ATOM 150 N ARG A 11 0.135 -1.656 -2.412 1.00 0.00 N ATOM 151 CA ARG A 11 0.080 -0.887 -3.640 1.00 0.00 C ATOM 152 C ARG A 11 1.200 0.181 -3.674 1.00 0.00 C ATOM 153 O ARG A 11 1.577 0.787 -2.663 1.00 0.00 O ATOM 154 CB ARG A 11 -1.274 -0.146 -3.580 1.00 0.00 C ATOM 155 CG ARG A 11 -2.609 -0.922 -3.482 1.00 0.00 C ATOM 156 CD ARG A 11 -3.411 -0.838 -4.789 1.00 0.00 C ATOM 157 NE ARG A 11 -3.736 -2.180 -5.233 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.080 -2.534 -6.485 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.448 -1.662 -7.423 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.055 -3.814 -6.800 1.00 0.00 N ATOM 0 H ARG A 11 -0.540 -1.333 -1.718 1.00 0.00 H new ATOM 0 HA ARG A 11 0.196 -1.532 -4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.232 0.525 -2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.334 0.480 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.406 -1.967 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.205 -0.520 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.323 -0.262 -4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.832 -0.319 -5.553 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.701 -2.922 -4.534 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.480 -0.665 -7.208 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.698 -1.991 -8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.780 -4.506 -6.102 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.311 -4.113 -7.741 1.00 0.00 H new ATOM 174 N ARG A 12 1.671 0.417 -4.898 1.00 0.00 N ATOM 175 CA ARG A 12 2.786 1.351 -5.177 1.00 0.00 C ATOM 176 C ARG A 12 2.282 2.736 -5.690 1.00 0.00 C ATOM 177 O ARG A 12 2.587 3.188 -6.798 1.00 0.00 O ATOM 178 CB ARG A 12 3.894 0.711 -6.054 1.00 0.00 C ATOM 179 CG ARG A 12 4.380 -0.711 -5.686 1.00 0.00 C ATOM 180 CD ARG A 12 5.056 -0.772 -4.297 1.00 0.00 C ATOM 181 NE ARG A 12 5.348 -2.177 -3.934 1.00 0.00 N ATOM 182 CZ ARG A 12 5.981 -2.558 -2.807 1.00 0.00 C ATOM 183 NH1 ARG A 12 6.489 -1.709 -1.915 1.00 0.00 N ATOM 184 NH2 ARG A 12 6.104 -3.851 -2.572 1.00 0.00 N ATOM 0 H ARG A 12 1.296 -0.031 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 12 3.274 1.561 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.533 0.685 -7.082 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.759 1.374 -6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.532 -1.396 -5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.084 -1.057 -6.443 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.979 -0.192 -4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.405 -0.322 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 12 5.050 -2.907 -4.581 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.410 -0.703 -2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.957 -2.065 -1.081 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.725 -4.528 -3.234 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.578 -4.173 -1.728 1.00 0.00 H new ATOM 198 N TYR A 13 1.508 3.400 -4.820 1.00 0.00 N ATOM 199 CA TYR A 13 1.033 4.785 -4.982 1.00 0.00 C ATOM 200 C TYR A 13 2.010 5.807 -4.305 1.00 0.00 C ATOM 201 O TYR A 13 2.875 5.387 -3.525 1.00 0.00 O ATOM 202 CB TYR A 13 -0.385 4.881 -4.368 1.00 0.00 C ATOM 203 CG TYR A 13 -1.538 4.053 -4.965 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.816 4.050 -6.336 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.343 3.300 -4.102 1.00 0.00 C ATOM 206 CE1 TYR A 13 -2.868 3.287 -6.837 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.403 2.555 -4.602 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.661 2.539 -5.970 1.00 0.00 C ATOM 209 OH TYR A 13 -4.715 1.813 -6.460 1.00 0.00 O ATOM 0 H TYR A 13 1.183 2.974 -3.952 1.00 0.00 H new ATOM 0 HA TYR A 13 0.999 5.040 -6.041 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.302 4.610 -3.315 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.684 5.928 -4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.213 4.642 -7.009 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.139 3.298 -3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.069 3.275 -7.898 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.028 1.987 -3.929 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.518 1.528 -7.377 1.00 0.00 H new ATOM 234 N GLY A 15 4.075 7.827 -2.054 1.00 0.00 N ATOM 235 CA GLY A 15 4.262 7.962 -0.586 1.00 0.00 C ATOM 236 C GLY A 15 3.696 6.837 0.326 1.00 0.00 C ATOM 237 O GLY A 15 3.500 7.074 1.521 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.331 8.044 -0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.808 8.904 -0.276 1.00 0.00 H new ATOM 241 N CYS A 16 3.473 5.626 -0.215 1.00 0.00 N ATOM 242 CA CYS A 16 3.095 4.409 0.520 1.00 0.00 C ATOM 243 C CYS A 16 4.244 3.358 0.730 1.00 0.00 C ATOM 244 O CYS A 16 4.006 2.271 1.265 1.00 0.00 O ATOM 245 CB CYS A 16 1.988 3.805 -0.353 1.00 0.00 C ATOM 246 SG CYS A 16 1.494 2.242 0.339 1.00 0.00 S ATOM 0 H CYS A 16 3.555 5.463 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 16 2.805 4.665 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.135 4.482 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.345 3.669 -1.374 1.00 0.00 H new ATOM 251 N SER A 17 5.515 3.699 0.451 1.00 0.00 N ATOM 252 CA SER A 17 6.683 3.135 1.200 1.00 0.00 C ATOM 253 C SER A 17 6.622 3.219 2.770 1.00 0.00 C ATOM 254 O SER A 17 7.356 2.485 3.435 1.00 0.00 O ATOM 255 CB SER A 17 7.982 3.797 0.684 1.00 0.00 C ATOM 256 OG SER A 17 8.194 3.523 -0.697 1.00 0.00 O ATOM 0 H SER A 17 5.773 4.359 -0.283 1.00 0.00 H new ATOM 0 HA SER A 17 6.656 2.065 0.995 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.928 4.875 0.838 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.831 3.434 1.263 1.00 0.00 H new ATOM 0 HG SER A 17 9.022 3.956 -0.993 1.00 0.00 H new ATOM 262 N SER A 18 5.741 4.073 3.338 1.00 0.00 N ATOM 263 CA SER A 18 5.292 4.029 4.744 1.00 0.00 C ATOM 264 C SER A 18 3.777 3.742 4.972 1.00 0.00 C ATOM 265 O SER A 18 3.240 4.095 6.028 1.00 0.00 O ATOM 266 CB SER A 18 5.770 5.346 5.383 1.00 0.00 C ATOM 267 OG SER A 18 4.982 6.466 4.985 1.00 0.00 O ATOM 0 H SER A 18 5.311 4.834 2.813 1.00 0.00 H new ATOM 0 HA SER A 18 5.735 3.159 5.229 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.738 5.251 6.468 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.810 5.522 5.109 1.00 0.00 H new ATOM 0 HG SER A 18 5.323 7.276 5.418 1.00 0.00 H new ATOM 273 N ALA A 19 3.128 2.961 4.083 1.00 0.00 N ATOM 274 CA ALA A 19 2.076 2.016 4.503 1.00 0.00 C ATOM 275 C ALA A 19 2.682 0.817 5.271 1.00 0.00 C ATOM 276 O ALA A 19 3.868 0.478 5.198 1.00 0.00 O ATOM 277 CB ALA A 19 1.217 1.550 3.319 1.00 0.00 C ATOM 0 H ALA A 19 3.313 2.966 3.080 1.00 0.00 H new ATOM 0 HA ALA A 19 1.412 2.549 5.184 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.455 0.856 3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.736 2.412 2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.849 1.051 2.585 1.00 0.00 H new ATOM 283 N SER A 20 1.804 0.228 6.065 1.00 0.00 N ATOM 284 CA SER A 20 2.136 -0.876 6.965 1.00 0.00 C ATOM 285 C SER A 20 2.027 -2.326 6.416 1.00 0.00 C ATOM 286 O SER A 20 2.869 -3.165 6.740 1.00 0.00 O ATOM 287 CB SER A 20 1.253 -0.653 8.173 1.00 0.00 C ATOM 288 OG SER A 20 -0.150 -0.752 7.929 1.00 0.00 O ATOM 0 H SER A 20 0.823 0.504 6.107 1.00 0.00 H new ATOM 0 HA SER A 20 3.206 -0.839 7.172 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.524 -1.379 8.940 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.465 0.335 8.580 1.00 0.00 H new ATOM 0 HG SER A 20 -0.639 -0.596 8.764 1.00 0.00 H new ATOM 294 N CYS A 21 1.031 -2.615 5.561 1.00 0.00 N ATOM 295 CA CYS A 21 1.110 -3.764 4.593 1.00 0.00 C ATOM 296 C CYS A 21 2.369 -3.862 3.647 1.00 0.00 C ATOM 297 O CYS A 21 2.754 -4.949 3.209 1.00 0.00 O ATOM 298 CB CYS A 21 -0.177 -3.740 3.749 1.00 0.00 C ATOM 299 SG CYS A 21 -0.445 -2.132 2.968 1.00 0.00 S ATOM 0 H CYS A 21 0.162 -2.084 5.507 1.00 0.00 H new ATOM 0 HA CYS A 21 1.222 -4.651 5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.121 -4.511 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.030 -3.982 4.382 1.00 0.00 H new ATOM 304 N CYS A 22 3.007 -2.711 3.406 1.00 0.00 N ATOM 305 CA CYS A 22 4.324 -2.529 2.760 1.00 0.00 C ATOM 306 C CYS A 22 5.589 -2.939 3.567 1.00 0.00 C ATOM 307 O CYS A 22 6.604 -3.328 2.983 1.00 0.00 O ATOM 308 CB CYS A 22 4.324 -1.034 2.351 1.00 0.00 C ATOM 309 SG CYS A 22 3.376 -0.797 0.825 1.00 0.00 S ATOM 0 H CYS A 22 2.594 -1.818 3.673 1.00 0.00 H new ATOM 0 HA CYS A 22 4.418 -3.225 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.894 -0.431 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.348 -0.690 2.208 1.00 0.00 H new ATOM 314 N GLN A 23 5.486 -2.903 4.891 1.00 0.00 N ATOM 315 CA GLN A 23 6.477 -3.389 5.850 1.00 0.00 C ATOM 316 C GLN A 23 6.620 -4.932 6.032 1.00 0.00 C ATOM 317 O GLN A 23 7.732 -5.396 6.298 1.00 0.00 O ATOM 318 CB GLN A 23 6.106 -2.689 7.173 1.00 0.00 C ATOM 319 CG GLN A 23 6.179 -1.135 7.284 1.00 0.00 C ATOM 320 CD GLN A 23 7.350 -0.427 6.561 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.499 -0.860 6.642 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.100 0.626 5.784 1.00 0.00 N ATOM 0 H GLN A 23 4.664 -2.513 5.352 1.00 0.00 H new ATOM 0 HA GLN A 23 7.468 -3.146 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.086 -2.983 7.420 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.753 -3.099 7.949 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.246 -0.725 6.897 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.228 -0.874 8.341 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.151 0.992 5.711 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.858 1.066 5.262 1.00 0.00 H new ATOM 331 N ARG A 24 5.515 -5.702 5.979 1.00 0.00 N ATOM 332 CA ARG A 24 5.449 -7.082 6.513 1.00 0.00 C ATOM 333 C ARG A 24 4.441 -7.849 5.650 1.00 0.00 C ATOM 334 O ARG A 24 3.367 -7.360 5.281 1.00 0.00 O ATOM 335 CB ARG A 24 4.941 -7.009 7.984 1.00 0.00 C ATOM 336 CG ARG A 24 5.105 -8.321 8.797 1.00 0.00 C ATOM 337 CD ARG A 24 4.787 -8.244 10.308 1.00 0.00 C ATOM 338 NE ARG A 24 5.714 -7.349 11.046 1.00 0.00 N ATOM 339 CZ ARG A 24 5.621 -7.071 12.361 1.00 0.00 C ATOM 340 NH1 ARG A 24 4.685 -7.575 13.164 1.00 0.00 N ATOM 341 NH2 ARG A 24 6.512 -6.250 12.886 1.00 0.00 N ATOM 0 H ARG A 24 4.639 -5.385 5.564 1.00 0.00 H new ATOM 0 HA ARG A 24 6.420 -7.576 6.492 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.476 -6.210 8.499 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.887 -6.733 7.976 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.462 -9.080 8.352 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.132 -8.667 8.682 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.765 -7.891 10.442 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.837 -9.245 10.737 1.00 0.00 H new ATOM 0 HE ARG A 24 6.473 -6.915 10.521 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.982 -8.213 12.790 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.671 -7.323 14.152 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.242 -5.847 12.299 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.470 -6.019 13.879 1.00 0.00 H new