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= 0.00264 X(o=0.0026,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 -4.001 2.470 0.342 1.00 0.00 N ATOM 52 CA CYS A 4 -2.741 1.792 -0.014 1.00 0.00 C ATOM 53 C CYS A 4 -2.682 0.294 0.357 1.00 0.00 C ATOM 54 O CYS A 4 -1.981 -0.438 -0.351 1.00 0.00 O ATOM 55 CB CYS A 4 -1.510 2.479 0.540 1.00 0.00 C ATOM 56 SG CYS A 4 -0.200 1.775 -0.463 1.00 0.00 S ATOM 0 HA CYS A 4 -2.736 1.865 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.566 3.562 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.369 2.269 1.600 1.00 0.00 H new ATOM 61 N CYS A 5 -3.390 -0.184 1.408 1.00 0.00 N ATOM 62 CA CYS A 5 -3.603 -1.615 1.573 1.00 0.00 C ATOM 63 C CYS A 5 -5.000 -1.890 0.996 1.00 0.00 C ATOM 64 O CYS A 5 -6.039 -1.748 1.654 1.00 0.00 O ATOM 65 CB CYS A 5 -3.481 -2.002 3.044 1.00 0.00 C ATOM 66 SG CYS A 5 -2.030 -1.278 3.827 1.00 0.00 S ATOM 0 H CYS A 5 -3.810 0.398 2.133 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.857 -2.216 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.376 -1.681 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.432 -3.088 3.128 1.00 0.00 H new ATOM 71 N LEU A 6 -4.970 -2.219 -0.295 1.00 0.00 N ATOM 72 CA LEU A 6 -6.142 -2.583 -1.054 1.00 0.00 C ATOM 73 C LEU A 6 -6.029 -4.099 -1.197 1.00 0.00 C ATOM 74 O LEU A 6 -5.024 -4.672 -1.642 1.00 0.00 O ATOM 75 CB LEU A 6 -6.092 -1.975 -2.457 1.00 0.00 C ATOM 76 CG LEU A 6 -7.418 -2.019 -3.213 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.615 -1.305 -2.548 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.292 -1.604 -4.667 1.00 0.00 C ATOM 0 H LEU A 6 -4.110 -2.237 -0.843 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.057 -2.241 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.767 -0.937 -2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.337 -2.502 -3.041 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.663 -3.080 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.497 -1.407 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.812 -1.755 -1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.382 -0.248 -2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.269 -1.657 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.916 -0.582 -4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.600 -2.274 -5.178 1.00 0.00 H new ATOM 90 N TYR A 7 -7.136 -4.705 -0.814 1.00 0.00 N ATOM 91 CA TYR A 7 -7.273 -6.167 -0.647 1.00 0.00 C ATOM 92 C TYR A 7 -6.367 -6.806 0.487 1.00 0.00 C ATOM 93 O TYR A 7 -5.982 -7.978 0.449 1.00 0.00 O ATOM 94 CB TYR A 7 -7.047 -6.850 -2.012 1.00 0.00 C ATOM 95 CG TYR A 7 -7.590 -6.290 -3.355 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.874 -5.751 -3.482 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.681 -6.143 -4.416 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.230 -5.053 -4.636 1.00 0.00 C ATOM 99 CE2 TYR A 7 -7.043 -5.458 -5.569 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.320 -4.916 -5.681 1.00 0.00 C ATOM 101 OH TYR A 7 -8.658 -4.192 -6.795 1.00 0.00 O ATOM 0 H TYR A 7 -7.994 -4.196 -0.602 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.288 -6.347 -0.293 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.968 -6.943 -2.133 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.445 -7.860 -1.918 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.592 -5.875 -2.685 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.691 -6.567 -4.334 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.215 -4.617 -4.719 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.335 -5.346 -6.377 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.909 -4.195 -7.427 1.00 0.00 H new ATOM 111 N GLY A 8 -6.018 -5.959 1.459 1.00 0.00 N ATOM 112 CA GLY A 8 -4.864 -6.104 2.350 1.00 0.00 C ATOM 113 C GLY A 8 -3.448 -5.682 1.923 1.00 0.00 C ATOM 114 O GLY A 8 -2.591 -5.563 2.801 1.00 0.00 O ATOM 0 H GLY A 8 -6.557 -5.115 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.097 -5.549 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.809 -7.157 2.625 1.00 0.00 H new ATOM 118 N LYS A 9 -3.167 -5.573 0.619 1.00 0.00 N ATOM 119 CA LYS A 9 -1.817 -5.757 0.066 1.00 0.00 C ATOM 120 C LYS A 9 -1.347 -4.466 -0.633 1.00 0.00 C ATOM 121 O LYS A 9 -2.079 -3.548 -1.018 1.00 0.00 O ATOM 122 CB LYS A 9 -1.853 -6.964 -0.929 1.00 0.00 C ATOM 123 CG LYS A 9 -2.227 -8.355 -0.351 1.00 0.00 C ATOM 124 CD LYS A 9 -2.464 -9.449 -1.411 1.00 0.00 C ATOM 125 CE LYS A 9 -1.171 -9.890 -2.163 1.00 0.00 C ATOM 126 NZ LYS A 9 -1.470 -10.968 -3.121 1.00 0.00 N ATOM 0 H LYS A 9 -3.871 -5.354 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.106 -5.971 0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.563 -6.726 -1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.871 -7.046 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.431 -8.682 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.128 -8.252 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.906 -10.320 -0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.190 -9.085 -2.139 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.741 -9.038 -2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.425 -10.231 -1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.597 -11.248 -3.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.859 -11.787 -2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.166 -10.631 -3.817 1.00 0.00 H new ATOM 140 N CYS A 10 -0.026 -4.463 -0.711 1.00 0.00 N ATOM 141 CA CYS A 10 0.785 -3.236 -0.751 1.00 0.00 C ATOM 142 C CYS A 10 0.967 -2.675 -2.173 1.00 0.00 C ATOM 143 O CYS A 10 1.770 -3.143 -2.986 1.00 0.00 O ATOM 144 CB CYS A 10 2.063 -3.580 -0.005 1.00 0.00 C ATOM 145 SG CYS A 10 3.430 -2.426 -0.329 1.00 0.00 S ATOM 0 H CYS A 10 0.529 -5.318 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 10 0.292 -2.396 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.856 -3.594 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.375 -4.587 -0.282 1.00 0.00 H new ATOM 150 N ARG A 11 0.187 -1.617 -2.403 1.00 0.00 N ATOM 151 CA ARG A 11 0.121 -0.872 -3.647 1.00 0.00 C ATOM 152 C ARG A 11 1.259 0.177 -3.724 1.00 0.00 C ATOM 153 O ARG A 11 1.674 0.794 -2.735 1.00 0.00 O ATOM 154 CB ARG A 11 -1.233 -0.127 -3.565 1.00 0.00 C ATOM 155 CG ARG A 11 -2.563 -0.911 -3.478 1.00 0.00 C ATOM 156 CD ARG A 11 -3.335 -0.862 -4.806 1.00 0.00 C ATOM 157 NE ARG A 11 -3.683 -2.211 -5.208 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.997 -2.604 -6.456 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.320 -1.762 -7.435 1.00 0.00 N ATOM 160 NH2 ARG A 11 -3.986 -3.895 -6.722 1.00 0.00 N ATOM 0 H ARG A 11 -0.441 -1.245 -1.691 1.00 0.00 H new ATOM 0 HA ARG A 11 0.217 -1.523 -4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.188 0.525 -2.693 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.298 0.518 -4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.358 -1.948 -3.213 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.180 -0.495 -2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.237 -0.260 -4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.727 -0.386 -5.576 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.690 -2.925 -4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.339 -0.758 -7.258 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.549 -2.121 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.744 -4.564 -5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.219 -4.225 -7.659 1.00 0.00 H new ATOM 174 N ARG A 12 1.699 0.384 -4.964 1.00 0.00 N ATOM 175 CA ARG A 12 2.755 1.351 -5.334 1.00 0.00 C ATOM 176 C ARG A 12 2.218 2.748 -5.784 1.00 0.00 C ATOM 177 O ARG A 12 2.502 3.255 -6.872 1.00 0.00 O ATOM 178 CB ARG A 12 3.768 0.686 -6.324 1.00 0.00 C ATOM 179 CG ARG A 12 3.269 -0.100 -7.566 1.00 0.00 C ATOM 180 CD ARG A 12 2.538 0.751 -8.625 1.00 0.00 C ATOM 181 NE ARG A 12 2.204 -0.058 -9.821 1.00 0.00 N ATOM 182 CZ ARG A 12 1.527 0.407 -10.889 1.00 0.00 C ATOM 183 NH1 ARG A 12 1.086 1.659 -11.004 1.00 0.00 N ATOM 184 NH2 ARG A 12 1.286 -0.428 -11.883 1.00 0.00 N ATOM 0 H ARG A 12 1.328 -0.124 -5.766 1.00 0.00 H new ATOM 0 HA ARG A 12 3.309 1.601 -4.429 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.425 1.476 -6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.385 0.003 -5.740 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.124 -0.585 -8.038 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.598 -0.891 -7.231 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.626 1.166 -8.196 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.166 1.594 -8.916 1.00 0.00 H new ATOM 0 HE ARG A 12 2.507 -1.032 -9.837 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.255 2.330 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.579 1.946 -11.841 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.610 -1.394 -11.828 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.776 -0.107 -12.706 1.00 0.00 H new ATOM 198 N TYR A 13 1.474 3.382 -4.870 1.00 0.00 N ATOM 199 CA TYR A 13 0.998 4.771 -4.986 1.00 0.00 C ATOM 200 C TYR A 13 1.986 5.787 -4.310 1.00 0.00 C ATOM 201 O TYR A 13 2.865 5.355 -3.551 1.00 0.00 O ATOM 202 CB TYR A 13 -0.410 4.853 -4.356 1.00 0.00 C ATOM 203 CG TYR A 13 -1.568 4.032 -4.957 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.836 4.023 -6.330 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.381 3.284 -4.096 1.00 0.00 C ATOM 206 CE1 TYR A 13 -2.883 3.256 -6.835 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.436 2.535 -4.601 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.683 2.512 -5.971 1.00 0.00 C ATOM 209 OH TYR A 13 -4.731 1.780 -6.466 1.00 0.00 O ATOM 0 H TYR A 13 1.177 2.933 -4.004 1.00 0.00 H new ATOM 0 HA TYR A 13 0.951 5.050 -6.039 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.315 4.563 -3.309 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.712 5.900 -4.371 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.229 4.613 -7.001 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.186 3.290 -3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.075 3.238 -7.898 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.066 1.970 -3.930 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.525 1.489 -7.379 1.00 0.00 H new ATOM 234 N GLY A 15 4.078 7.814 -2.052 1.00 0.00 N ATOM 235 CA GLY A 15 4.283 7.948 -0.586 1.00 0.00 C ATOM 236 C GLY A 15 3.727 6.822 0.332 1.00 0.00 C ATOM 237 O GLY A 15 3.556 7.054 1.531 1.00 0.00 O ATOM 0 HA2 GLY A 15 5.355 8.029 -0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.834 8.890 -0.270 1.00 0.00 H new ATOM 241 N CYS A 16 3.482 5.618 -0.213 1.00 0.00 N ATOM 242 CA CYS A 16 3.106 4.399 0.522 1.00 0.00 C ATOM 243 C CYS A 16 4.256 3.351 0.734 1.00 0.00 C ATOM 244 O CYS A 16 4.019 2.265 1.271 1.00 0.00 O ATOM 245 CB CYS A 16 2.000 3.795 -0.353 1.00 0.00 C ATOM 246 SG CYS A 16 1.506 2.231 0.335 1.00 0.00 S ATOM 0 H CYS A 16 3.543 5.462 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 16 2.815 4.653 1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.147 4.471 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.358 3.661 -1.374 1.00 0.00 H new ATOM 251 N SER A 17 5.526 3.695 0.457 1.00 0.00 N ATOM 252 CA SER A 17 6.696 3.140 1.211 1.00 0.00 C ATOM 253 C SER A 17 6.629 3.224 2.781 1.00 0.00 C ATOM 254 O SER A 17 7.362 2.493 3.449 1.00 0.00 O ATOM 255 CB SER A 17 7.991 3.812 0.700 1.00 0.00 C ATOM 256 OG SER A 17 8.211 3.541 -0.681 1.00 0.00 O ATOM 0 H SER A 17 5.782 4.352 -0.279 1.00 0.00 H new ATOM 0 HA SER A 17 6.678 2.069 1.007 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.928 4.889 0.855 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.841 3.455 1.282 1.00 0.00 H new ATOM 0 HG SER A 17 9.036 3.981 -0.973 1.00 0.00 H new ATOM 262 N SER A 18 5.743 4.076 3.344 1.00 0.00 N ATOM 263 CA SER A 18 5.291 4.034 4.749 1.00 0.00 C ATOM 264 C SER A 18 3.777 3.744 4.975 1.00 0.00 C ATOM 265 O SER A 18 3.237 4.099 6.029 1.00 0.00 O ATOM 266 CB SER A 18 5.766 5.353 5.387 1.00 0.00 C ATOM 267 OG SER A 18 4.976 6.470 4.985 1.00 0.00 O ATOM 0 H SER A 18 5.311 4.834 2.815 1.00 0.00 H new ATOM 0 HA SER A 18 5.735 3.166 5.236 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.733 5.260 6.473 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.806 5.531 5.114 1.00 0.00 H new ATOM 0 HG SER A 18 5.314 7.282 5.416 1.00 0.00 H new ATOM 273 N ALA A 19 3.131 2.960 4.086 1.00 0.00 N ATOM 274 CA ALA A 19 2.079 2.015 4.505 1.00 0.00 C ATOM 275 C ALA A 19 2.683 0.818 5.278 1.00 0.00 C ATOM 276 O ALA A 19 3.869 0.479 5.207 1.00 0.00 O ATOM 277 CB ALA A 19 1.222 1.547 3.320 1.00 0.00 C ATOM 0 H ALA A 19 3.318 2.963 3.083 1.00 0.00 H new ATOM 0 HA ALA A 19 1.414 2.549 5.184 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.460 0.853 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.741 2.408 2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.856 1.048 2.587 1.00 0.00 H new ATOM 283 N SER A 20 1.803 0.230 6.071 1.00 0.00 N ATOM 284 CA SER A 20 2.134 -0.873 6.972 1.00 0.00 C ATOM 285 C SER A 20 2.026 -2.325 6.426 1.00 0.00 C ATOM 286 O SER A 20 2.865 -3.165 6.756 1.00 0.00 O ATOM 287 CB SER A 20 1.251 -0.649 8.179 1.00 0.00 C ATOM 288 OG SER A 20 -0.152 -0.748 7.933 1.00 0.00 O ATOM 0 H SER A 20 0.822 0.506 6.111 1.00 0.00 H new ATOM 0 HA SER A 20 3.204 -0.835 7.178 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.521 -1.374 8.946 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.463 0.340 8.586 1.00 0.00 H new ATOM 0 HG SER A 20 -0.642 -0.591 8.767 1.00 0.00 H new ATOM 294 N CYS A 21 1.032 -2.613 5.568 1.00 0.00 N ATOM 295 CA CYS A 21 1.113 -3.764 4.601 1.00 0.00 C ATOM 296 C CYS A 21 2.373 -3.860 3.656 1.00 0.00 C ATOM 297 O CYS A 21 2.757 -4.947 3.217 1.00 0.00 O ATOM 298 CB CYS A 21 -0.172 -3.741 3.756 1.00 0.00 C ATOM 299 SG CYS A 21 -0.437 -2.135 2.971 1.00 0.00 S ATOM 0 H CYS A 21 0.164 -2.081 5.510 1.00 0.00 H new ATOM 0 HA CYS A 21 1.225 -4.651 5.225 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.116 -4.514 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.026 -3.981 4.389 1.00 0.00 H new ATOM 304 N CYS A 22 3.012 -2.709 3.416 1.00 0.00 N ATOM 305 CA CYS A 22 4.330 -2.529 2.772 1.00 0.00 C ATOM 306 C CYS A 22 5.592 -2.944 3.582 1.00 0.00 C ATOM 307 O CYS A 22 6.607 -3.337 3.001 1.00 0.00 O ATOM 308 CB CYS A 22 4.333 -1.034 2.362 1.00 0.00 C ATOM 309 SG CYS A 22 3.388 -0.795 0.834 1.00 0.00 S ATOM 0 H CYS A 22 2.599 -1.815 3.682 1.00 0.00 H new ATOM 0 HA CYS A 22 4.425 -3.224 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.903 -0.430 3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.358 -0.691 2.220 1.00 0.00 H new ATOM 314 N GLN A 23 5.485 -2.907 4.905 1.00 0.00 N ATOM 315 CA GLN A 23 6.473 -3.396 5.868 1.00 0.00 C ATOM 316 C GLN A 23 6.606 -4.939 6.061 1.00 0.00 C ATOM 317 O GLN A 23 7.713 -5.408 6.340 1.00 0.00 O ATOM 318 CB GLN A 23 6.101 -2.689 7.187 1.00 0.00 C ATOM 319 CG GLN A 23 6.176 -1.134 7.294 1.00 0.00 C ATOM 320 CD GLN A 23 7.348 -0.429 6.568 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.496 -0.867 6.644 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.100 0.628 5.797 1.00 0.00 N ATOM 0 H GLN A 23 4.663 -2.514 5.363 1.00 0.00 H new ATOM 0 HA GLN A 23 7.466 -3.162 5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.080 -2.981 7.433 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.745 -3.098 7.965 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.243 -0.724 6.907 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.226 -0.870 8.350 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.152 0.998 5.728 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.858 1.068 5.275 1.00 0.00 H new ATOM 331 N ARG A 24 5.497 -5.701 6.006 1.00 0.00 N ATOM 332 CA ARG A 24 5.409 -7.072 6.560 1.00 0.00 C ATOM 333 C ARG A 24 4.425 -7.847 5.678 1.00 0.00 C ATOM 334 O ARG A 24 3.362 -7.362 5.274 1.00 0.00 O ATOM 335 CB ARG A 24 4.850 -6.963 8.009 1.00 0.00 C ATOM 336 CG ARG A 24 4.906 -8.258 8.854 1.00 0.00 C ATOM 337 CD ARG A 24 4.458 -8.092 10.322 1.00 0.00 C ATOM 338 NE ARG A 24 2.998 -7.847 10.479 1.00 0.00 N ATOM 339 CZ ARG A 24 2.432 -6.648 10.727 1.00 0.00 C ATOM 340 NH1 ARG A 24 3.114 -5.512 10.864 1.00 0.00 N ATOM 341 NH2 ARG A 24 1.118 -6.596 10.838 1.00 0.00 N ATOM 0 H ARG A 24 4.629 -5.383 5.574 1.00 0.00 H new ATOM 0 HA ARG A 24 6.376 -7.575 6.580 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.405 -6.185 8.534 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.813 -6.633 7.954 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.278 -9.012 8.380 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.927 -8.640 8.841 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.729 -8.989 10.879 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.007 -7.262 10.768 1.00 0.00 H new ATOM 0 HE ARG A 24 2.376 -8.650 10.392 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.131 -5.514 10.782 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.620 -4.640 11.051 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.564 -7.446 10.736 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.657 -5.706 11.025 1.00 0.00 H new