USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 266 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 4 ASN : amide:sc= -4.26! K(o=-4.3!,f=-0.8) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -4.64! C(o=-4.6!,f=-23!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0917 (180deg=-0.656) USER MOD Single : A 23 THR OG1 : rot 134:sc= 0.0777 USER MOD Single : A 27 LYS NZ :NH3+ -124:sc= -0.336 (180deg=-1.48) USER MOD Single : A 30 GLN : amide:sc= -2.74 K(o=-2.7,f=-1.4!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -1.71! C(o=-1.7!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 50 N ASN A 4 -1.234 -10.130 -8.980 1.00 0.00 N ATOM 51 CA ASN A 4 -0.875 -11.183 -8.032 1.00 0.00 C ATOM 52 C ASN A 4 -1.002 -10.684 -6.591 1.00 0.00 C ATOM 53 O ASN A 4 -1.761 -9.756 -6.308 1.00 0.00 O ATOM 54 CB ASN A 4 0.559 -11.659 -8.298 1.00 0.00 C ATOM 55 CG ASN A 4 1.563 -10.544 -8.000 1.00 0.00 C ATOM 56 OD1 ASN A 4 2.755 -10.810 -7.845 1.00 0.00 O ATOM 57 ND2 ASN A 4 1.155 -9.307 -7.911 1.00 0.00 N ATOM 0 HA ASN A 4 -1.562 -12.018 -8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.779 -12.529 -7.679 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.656 -11.974 -9.337 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.824 -8.562 -7.713 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.168 -9.085 -8.039 1.00 0.00 H new ATOM 64 N ALA A 5 -0.253 -11.314 -5.686 1.00 0.00 N ATOM 65 CA ALA A 5 -0.281 -10.942 -4.272 1.00 0.00 C ATOM 66 C ALA A 5 0.046 -9.464 -4.085 1.00 0.00 C ATOM 67 O ALA A 5 -0.414 -8.835 -3.132 1.00 0.00 O ATOM 68 CB ALA A 5 0.729 -11.787 -3.493 1.00 0.00 C ATOM 0 H ALA A 5 0.380 -12.083 -5.907 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.287 -11.125 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.704 -11.505 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.474 -12.842 -3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.730 -11.616 -3.890 1.00 0.00 H new ATOM 74 N LYS A 6 0.846 -8.914 -4.996 1.00 0.00 N ATOM 75 CA LYS A 6 1.232 -7.508 -4.915 1.00 0.00 C ATOM 76 C LYS A 6 0.029 -6.603 -5.168 1.00 0.00 C ATOM 77 O LYS A 6 -0.332 -5.786 -4.320 1.00 0.00 O ATOM 78 CB LYS A 6 2.328 -7.208 -5.944 1.00 0.00 C ATOM 79 CG LYS A 6 3.164 -6.014 -5.476 1.00 0.00 C ATOM 80 CD LYS A 6 3.834 -5.354 -6.686 1.00 0.00 C ATOM 81 CE LYS A 6 4.630 -4.130 -6.229 1.00 0.00 C ATOM 82 NZ LYS A 6 5.024 -3.323 -7.418 1.00 0.00 N ATOM 0 H LYS A 6 1.237 -9.416 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 6 1.611 -7.312 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.966 -8.082 -6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.880 -6.992 -6.914 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.530 -5.293 -4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.920 -6.343 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.495 -6.066 -7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.080 -5.058 -7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.030 -3.526 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.517 -4.444 -5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.565 -2.491 -7.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.611 -3.902 -8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.171 -3.012 -7.925 1.00 0.00 H new ATOM 96 N ILE A 7 -0.588 -6.753 -6.339 1.00 0.00 N ATOM 97 CA ILE A 7 -1.752 -5.944 -6.689 1.00 0.00 C ATOM 98 C ILE A 7 -2.847 -6.096 -5.638 1.00 0.00 C ATOM 99 O ILE A 7 -3.344 -5.106 -5.100 1.00 0.00 O ATOM 100 CB ILE A 7 -2.297 -6.362 -8.060 1.00 0.00 C ATOM 101 CG1 ILE A 7 -1.203 -6.196 -9.128 1.00 0.00 C ATOM 102 CG2 ILE A 7 -3.505 -5.490 -8.421 1.00 0.00 C ATOM 103 CD1 ILE A 7 -0.660 -4.762 -9.109 1.00 0.00 C ATOM 0 H ILE A 7 -0.304 -7.421 -7.055 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.441 -4.900 -6.728 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.604 -7.407 -8.020 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.393 -6.902 -8.943 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.608 -6.427 -10.113 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.891 -5.789 -9.396 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.283 -5.617 -7.668 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.201 -4.444 -8.456 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.114 -4.656 -9.869 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.470 -4.063 -9.316 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.237 -4.546 -8.128 1.00 0.00 H new ATOM 115 N ALA A 8 -3.216 -7.345 -5.357 1.00 0.00 N ATOM 116 CA ALA A 8 -4.258 -7.633 -4.374 1.00 0.00 C ATOM 117 C ALA A 8 -3.911 -7.035 -3.013 1.00 0.00 C ATOM 118 O ALA A 8 -4.796 -6.601 -2.280 1.00 0.00 O ATOM 119 CB ALA A 8 -4.443 -9.146 -4.239 1.00 0.00 C ATOM 0 H ALA A 8 -2.810 -8.172 -5.795 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.186 -7.180 -4.722 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.221 -9.353 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.733 -9.565 -5.203 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.507 -9.599 -3.913 1.00 0.00 H new ATOM 125 N ARG A 9 -2.626 -7.011 -2.677 1.00 0.00 N ATOM 126 CA ARG A 9 -2.202 -6.446 -1.399 1.00 0.00 C ATOM 127 C ARG A 9 -2.502 -4.949 -1.356 1.00 0.00 C ATOM 128 O ARG A 9 -3.111 -4.457 -0.409 1.00 0.00 O ATOM 129 CB ARG A 9 -0.701 -6.679 -1.181 1.00 0.00 C ATOM 130 CG ARG A 9 -0.240 -5.933 0.077 1.00 0.00 C ATOM 131 CD ARG A 9 1.160 -6.407 0.474 1.00 0.00 C ATOM 132 NE ARG A 9 1.108 -7.779 0.969 1.00 0.00 N ATOM 133 CZ ARG A 9 2.211 -8.424 1.343 1.00 0.00 C ATOM 134 NH1 ARG A 9 3.372 -7.826 1.286 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.131 -9.653 1.769 1.00 0.00 N ATOM 0 H ARG A 9 -1.870 -7.370 -3.260 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.756 -6.944 -0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.500 -7.745 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.139 -6.331 -2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.232 -4.859 -0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.940 -6.111 0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.829 -6.348 -0.385 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.569 -5.751 1.242 1.00 0.00 H new ATOM 0 HE ARG A 9 0.207 -8.254 1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.434 -6.863 0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.216 -8.322 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.225 -10.119 1.815 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.975 -10.149 2.056 1.00 0.00 H new ATOM 149 N ILE A 10 -2.057 -4.237 -2.387 1.00 0.00 N ATOM 150 CA ILE A 10 -2.259 -2.790 -2.469 1.00 0.00 C ATOM 151 C ILE A 10 -3.725 -2.404 -2.261 1.00 0.00 C ATOM 152 O ILE A 10 -4.059 -1.741 -1.281 1.00 0.00 O ATOM 153 CB ILE A 10 -1.774 -2.276 -3.829 1.00 0.00 C ATOM 154 CG1 ILE A 10 -0.249 -2.413 -3.911 1.00 0.00 C ATOM 155 CG2 ILE A 10 -2.161 -0.802 -3.993 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.193 -2.414 -5.377 1.00 0.00 C ATOM 0 H ILE A 10 -1.554 -4.637 -3.179 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.680 -2.329 -1.669 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.238 -2.862 -4.622 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.228 -1.591 -3.378 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.069 -3.335 -3.425 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.814 -0.440 -4.961 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.245 -0.702 -3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.699 -0.214 -3.200 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.277 -2.512 -5.430 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.273 -3.251 -5.897 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.111 -1.480 -5.849 1.00 0.00 H new ATOM 168 N ASN A 11 -4.591 -2.800 -3.194 1.00 0.00 N ATOM 169 CA ASN A 11 -6.012 -2.458 -3.102 1.00 0.00 C ATOM 170 C ASN A 11 -6.634 -2.973 -1.802 1.00 0.00 C ATOM 171 O ASN A 11 -7.358 -2.243 -1.127 1.00 0.00 O ATOM 172 CB ASN A 11 -6.782 -3.021 -4.308 1.00 0.00 C ATOM 173 CG ASN A 11 -6.520 -4.511 -4.478 1.00 0.00 C ATOM 174 OD1 ASN A 11 -5.547 -5.035 -3.952 1.00 0.00 O ATOM 175 ND2 ASN A 11 -7.342 -5.229 -5.195 1.00 0.00 N ATOM 0 H ASN A 11 -4.338 -3.352 -4.014 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.085 -1.370 -3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.850 -2.849 -4.174 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.485 -2.491 -5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.173 -6.228 -5.317 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.153 -4.791 -5.633 1.00 0.00 H new ATOM 182 N GLU A 12 -6.351 -4.227 -1.460 1.00 0.00 N ATOM 183 CA GLU A 12 -6.897 -4.820 -0.240 1.00 0.00 C ATOM 184 C GLU A 12 -6.452 -4.040 0.998 1.00 0.00 C ATOM 185 O GLU A 12 -7.279 -3.496 1.728 1.00 0.00 O ATOM 186 CB GLU A 12 -6.441 -6.275 -0.116 1.00 0.00 C ATOM 187 CG GLU A 12 -7.109 -6.927 1.098 1.00 0.00 C ATOM 188 CD GLU A 12 -6.772 -8.416 1.141 1.00 0.00 C ATOM 189 OE1 GLU A 12 -7.257 -9.139 0.285 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.035 -8.811 2.030 1.00 0.00 O ATOM 0 H GLU A 12 -5.752 -4.848 -2.004 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.984 -4.780 -0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.697 -6.824 -1.022 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.357 -6.318 -0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.771 -6.442 2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.189 -6.791 1.046 1.00 0.00 H new ATOM 197 N LEU A 13 -5.141 -4.003 1.229 1.00 0.00 N ATOM 198 CA LEU A 13 -4.587 -3.303 2.387 1.00 0.00 C ATOM 199 C LEU A 13 -4.976 -1.824 2.376 1.00 0.00 C ATOM 200 O LEU A 13 -5.382 -1.275 3.400 1.00 0.00 O ATOM 201 CB LEU A 13 -3.058 -3.431 2.385 1.00 0.00 C ATOM 202 CG LEU A 13 -2.535 -3.581 3.820 1.00 0.00 C ATOM 203 CD1 LEU A 13 -1.013 -3.752 3.791 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.890 -2.337 4.639 1.00 0.00 C ATOM 0 H LEU A 13 -4.444 -4.448 0.632 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.996 -3.759 3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.759 -4.294 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.613 -2.552 1.918 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.996 -4.456 4.279 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.639 -3.859 4.809 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.758 -4.642 3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.557 -2.877 3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.515 -2.452 5.656 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.435 -1.458 4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.973 -2.214 4.663 1.00 0.00 H new ATOM 216 N ALA A 14 -4.842 -1.184 1.216 1.00 0.00 N ATOM 217 CA ALA A 14 -5.175 0.233 1.090 1.00 0.00 C ATOM 218 C ALA A 14 -6.606 0.508 1.541 1.00 0.00 C ATOM 219 O ALA A 14 -6.829 1.261 2.486 1.00 0.00 O ATOM 220 CB ALA A 14 -5.001 0.689 -0.361 1.00 0.00 C ATOM 0 H ALA A 14 -4.508 -1.620 0.356 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.496 0.792 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.252 1.747 -0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.966 0.537 -0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.660 0.109 -1.006 1.00 0.00 H new ATOM 226 N ALA A 15 -7.569 -0.101 0.855 1.00 0.00 N ATOM 227 CA ALA A 15 -8.979 0.095 1.183 1.00 0.00 C ATOM 228 C ALA A 15 -9.280 -0.330 2.619 1.00 0.00 C ATOM 229 O ALA A 15 -10.065 0.316 3.311 1.00 0.00 O ATOM 230 CB ALA A 15 -9.852 -0.708 0.217 1.00 0.00 C ATOM 0 H ALA A 15 -7.401 -0.732 0.072 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.203 1.158 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.903 -0.558 0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.669 -0.372 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.607 -1.767 0.299 1.00 0.00 H new ATOM 236 N LYS A 16 -8.649 -1.416 3.061 1.00 0.00 N ATOM 237 CA LYS A 16 -8.857 -1.914 4.417 1.00 0.00 C ATOM 238 C LYS A 16 -8.399 -0.878 5.437 1.00 0.00 C ATOM 239 O LYS A 16 -9.208 -0.326 6.185 1.00 0.00 O ATOM 240 CB LYS A 16 -8.088 -3.225 4.626 1.00 0.00 C ATOM 241 CG LYS A 16 -8.489 -3.844 5.968 1.00 0.00 C ATOM 242 CD LYS A 16 -7.527 -4.980 6.322 1.00 0.00 C ATOM 243 CE LYS A 16 -7.866 -5.525 7.712 1.00 0.00 C ATOM 244 NZ LYS A 16 -6.830 -6.513 8.124 1.00 0.00 N ATOM 0 H LYS A 16 -7.994 -1.964 2.503 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.922 -2.102 4.557 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.304 -3.919 3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.015 -3.036 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.472 -3.084 6.749 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.510 -4.223 5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.599 -5.776 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.499 -4.619 6.303 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.913 -4.709 8.433 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.849 -5.996 7.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.060 -6.884 9.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.806 -7.297 7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.899 -6.049 8.151 1.00 0.00 H new ATOM 258 N ALA A 17 -7.094 -0.618 5.453 1.00 0.00 N ATOM 259 CA ALA A 17 -6.524 0.356 6.376 1.00 0.00 C ATOM 260 C ALA A 17 -7.174 1.723 6.176 1.00 0.00 C ATOM 261 O ALA A 17 -7.135 2.572 7.067 1.00 0.00 O ATOM 262 CB ALA A 17 -5.014 0.463 6.154 1.00 0.00 C ATOM 0 H ALA A 17 -6.415 -1.067 4.839 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.715 0.023 7.396 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.595 1.193 6.847 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.551 -0.509 6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.818 0.781 5.130 1.00 0.00 H new ATOM 268 N LYS A 18 -7.775 1.925 5.003 1.00 0.00 N ATOM 269 CA LYS A 18 -8.434 3.194 4.703 1.00 0.00 C ATOM 270 C LYS A 18 -9.806 3.249 5.366 1.00 0.00 C ATOM 271 O LYS A 18 -10.121 4.201 6.083 1.00 0.00 O ATOM 272 CB LYS A 18 -8.583 3.366 3.186 1.00 0.00 C ATOM 273 CG LYS A 18 -9.258 4.706 2.877 1.00 0.00 C ATOM 274 CD LYS A 18 -9.297 4.920 1.359 1.00 0.00 C ATOM 275 CE LYS A 18 -9.943 6.272 1.043 1.00 0.00 C ATOM 276 NZ LYS A 18 -11.278 6.353 1.701 1.00 0.00 N ATOM 0 H LYS A 18 -7.819 1.234 4.254 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.820 4.004 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.604 3.323 2.709 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.174 2.548 2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.270 4.718 3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.713 5.519 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.287 4.885 0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.860 4.117 0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.304 7.083 1.393 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.050 6.393 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.845 7.097 1.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.767 5.440 1.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.155 6.579 2.709 1.00 0.00 H new ATOM 290 N ALA A 19 -10.616 2.224 5.121 1.00 0.00 N ATOM 291 CA ALA A 19 -11.957 2.158 5.694 1.00 0.00 C ATOM 292 C ALA A 19 -11.900 1.840 7.187 1.00 0.00 C ATOM 293 O ALA A 19 -12.932 1.795 7.855 1.00 0.00 O ATOM 294 CB ALA A 19 -12.775 1.085 4.973 1.00 0.00 C ATOM 0 H ALA A 19 -10.369 1.429 4.531 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.431 3.131 5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.775 1.039 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.847 1.333 3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.286 0.117 5.087 1.00 0.00 H new ATOM 300 N GLY A 20 -10.692 1.624 7.706 1.00 0.00 N ATOM 301 CA GLY A 20 -10.528 1.317 9.124 1.00 0.00 C ATOM 302 C GLY A 20 -10.127 2.562 9.907 1.00 0.00 C ATOM 303 O GLY A 20 -10.957 3.167 10.585 1.00 0.00 O ATOM 0 H GLY A 20 -9.823 1.655 7.173 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.459 0.916 9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.769 0.545 9.248 1.00 0.00 H new ATOM 307 N VAL A 21 -8.854 2.943 9.798 1.00 0.00 N ATOM 308 CA VAL A 21 -8.345 4.127 10.494 1.00 0.00 C ATOM 309 C VAL A 21 -7.061 4.624 9.836 1.00 0.00 C ATOM 310 O VAL A 21 -6.889 5.822 9.610 1.00 0.00 O ATOM 311 CB VAL A 21 -8.054 3.809 11.971 1.00 0.00 C ATOM 312 CG1 VAL A 21 -9.364 3.666 12.753 1.00 0.00 C ATOM 313 CG2 VAL A 21 -7.253 2.504 12.077 1.00 0.00 C ATOM 0 H VAL A 21 -8.158 2.452 9.237 1.00 0.00 H new ATOM 0 HA VAL A 21 -9.111 4.900 10.434 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.473 4.629 12.394 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.142 3.441 13.796 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.926 4.598 12.694 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.957 2.857 12.325 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.051 2.285 13.126 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.828 1.688 11.641 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.310 2.611 11.540 1.00 0.00 H new ATOM 323 N ILE A 22 -6.161 3.686 9.548 1.00 0.00 N ATOM 324 CA ILE A 22 -4.872 4.004 8.934 1.00 0.00 C ATOM 325 C ILE A 22 -4.001 4.787 9.918 1.00 0.00 C ATOM 326 O ILE A 22 -4.395 5.844 10.415 1.00 0.00 O ATOM 327 CB ILE A 22 -5.069 4.786 7.616 1.00 0.00 C ATOM 328 CG1 ILE A 22 -4.367 4.031 6.478 1.00 0.00 C ATOM 329 CG2 ILE A 22 -4.481 6.202 7.720 1.00 0.00 C ATOM 330 CD1 ILE A 22 -4.744 4.651 5.130 1.00 0.00 C ATOM 0 H ILE A 22 -6.302 2.693 9.731 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.361 3.073 8.690 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.137 4.870 7.418 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.287 4.070 6.616 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.653 2.979 6.497 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.634 6.729 6.778 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.978 6.744 8.524 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.414 6.138 7.931 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.242 4.110 4.328 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.823 4.589 4.990 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.435 5.696 5.111 1.00 0.00 H new ATOM 342 N THR A 23 -2.817 4.249 10.204 1.00 0.00 N ATOM 343 CA THR A 23 -1.892 4.890 11.135 1.00 0.00 C ATOM 344 C THR A 23 -0.545 5.132 10.460 1.00 0.00 C ATOM 345 O THR A 23 -0.298 4.642 9.357 1.00 0.00 O ATOM 346 CB THR A 23 -1.699 4.009 12.376 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.866 2.904 12.049 1.00 0.00 O ATOM 348 CG2 THR A 23 -3.059 3.499 12.868 1.00 0.00 C ATOM 0 H THR A 23 -2.477 3.374 9.806 1.00 0.00 H new ATOM 0 HA THR A 23 -2.313 5.848 11.439 1.00 0.00 H new ATOM 0 HB THR A 23 -1.230 4.597 13.165 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.184 2.792 12.743 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.916 2.874 13.749 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.695 4.347 13.124 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.534 2.913 12.081 1.00 0.00 H new ATOM 356 N GLU A 24 0.324 5.887 11.130 1.00 0.00 N ATOM 357 CA GLU A 24 1.649 6.188 10.590 1.00 0.00 C ATOM 358 C GLU A 24 2.350 4.906 10.146 1.00 0.00 C ATOM 359 O GLU A 24 2.964 4.861 9.080 1.00 0.00 O ATOM 360 CB GLU A 24 2.499 6.897 11.649 1.00 0.00 C ATOM 361 CG GLU A 24 1.795 8.183 12.104 1.00 0.00 C ATOM 362 CD GLU A 24 2.157 8.497 13.555 1.00 0.00 C ATOM 363 OE1 GLU A 24 1.904 7.659 14.405 1.00 0.00 O ATOM 364 OE2 GLU A 24 2.681 9.574 13.795 1.00 0.00 O ATOM 0 H GLU A 24 0.136 6.300 12.044 1.00 0.00 H new ATOM 0 HA GLU A 24 1.528 6.842 9.726 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.659 6.237 12.502 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.482 7.134 11.241 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.087 9.013 11.461 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.715 8.069 12.007 1.00 0.00 H new ATOM 371 N GLU A 25 2.248 3.868 10.973 1.00 0.00 N ATOM 372 CA GLU A 25 2.868 2.583 10.665 1.00 0.00 C ATOM 373 C GLU A 25 2.322 2.024 9.353 1.00 0.00 C ATOM 374 O GLU A 25 3.084 1.643 8.463 1.00 0.00 O ATOM 375 CB GLU A 25 2.600 1.585 11.797 1.00 0.00 C ATOM 376 CG GLU A 25 3.181 2.122 13.112 1.00 0.00 C ATOM 377 CD GLU A 25 2.178 3.056 13.790 1.00 0.00 C ATOM 378 OE1 GLU A 25 1.128 2.578 14.188 1.00 0.00 O ATOM 379 OE2 GLU A 25 2.478 4.233 13.903 1.00 0.00 O ATOM 0 H GLU A 25 1.743 3.892 11.859 1.00 0.00 H new ATOM 0 HA GLU A 25 3.942 2.737 10.564 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.528 1.421 11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.048 0.621 11.558 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.423 1.293 13.776 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.111 2.656 12.916 1.00 0.00 H new ATOM 386 N GLU A 26 0.997 1.984 9.243 1.00 0.00 N ATOM 387 CA GLU A 26 0.347 1.475 8.038 1.00 0.00 C ATOM 388 C GLU A 26 0.664 2.370 6.844 1.00 0.00 C ATOM 389 O GLU A 26 1.110 1.895 5.799 1.00 0.00 O ATOM 390 CB GLU A 26 -1.172 1.419 8.243 1.00 0.00 C ATOM 391 CG GLU A 26 -1.496 0.728 9.572 1.00 0.00 C ATOM 392 CD GLU A 26 -0.970 -0.705 9.563 1.00 0.00 C ATOM 393 OE1 GLU A 26 -1.585 -1.538 8.916 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.041 -0.950 10.202 1.00 0.00 O ATOM 0 H GLU A 26 0.354 2.297 9.970 1.00 0.00 H new ATOM 0 HA GLU A 26 0.724 0.471 7.842 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.585 2.428 8.238 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.639 0.879 7.419 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.048 1.282 10.397 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.574 0.727 9.736 1.00 0.00 H new ATOM 401 N LYS A 27 0.426 3.667 7.013 1.00 0.00 N ATOM 402 CA LYS A 27 0.680 4.642 5.956 1.00 0.00 C ATOM 403 C LYS A 27 2.116 4.537 5.450 1.00 0.00 C ATOM 404 O LYS A 27 2.364 4.594 4.243 1.00 0.00 O ATOM 405 CB LYS A 27 0.423 6.052 6.492 1.00 0.00 C ATOM 406 CG LYS A 27 0.276 7.036 5.327 1.00 0.00 C ATOM 407 CD LYS A 27 0.256 8.470 5.865 1.00 0.00 C ATOM 408 CE LYS A 27 -0.937 8.653 6.810 1.00 0.00 C ATOM 409 NZ LYS A 27 -0.499 8.414 8.215 1.00 0.00 N ATOM 0 H LYS A 27 0.056 4.069 7.875 1.00 0.00 H new ATOM 0 HA LYS A 27 0.008 4.435 5.123 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.481 6.059 7.101 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.245 6.360 7.138 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.101 6.911 4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.643 6.830 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.186 8.683 6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.189 9.177 5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.342 9.660 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.735 7.960 6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.089 7.670 8.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.496 8.113 8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.599 9.292 8.764 1.00 0.00 H new ATOM 423 N ALA A 28 3.059 4.386 6.377 1.00 0.00 N ATOM 424 CA ALA A 28 4.470 4.276 6.012 1.00 0.00 C ATOM 425 C ALA A 28 4.699 3.056 5.125 1.00 0.00 C ATOM 426 O ALA A 28 5.447 3.118 4.149 1.00 0.00 O ATOM 427 CB ALA A 28 5.333 4.167 7.273 1.00 0.00 C ATOM 0 H ALA A 28 2.875 4.337 7.379 1.00 0.00 H new ATOM 0 HA ALA A 28 4.754 5.171 5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.382 4.085 6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.191 5.055 7.889 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.040 3.283 7.839 1.00 0.00 H new ATOM 433 N GLU A 29 4.049 1.948 5.472 1.00 0.00 N ATOM 434 CA GLU A 29 4.184 0.716 4.699 1.00 0.00 C ATOM 435 C GLU A 29 3.788 0.952 3.244 1.00 0.00 C ATOM 436 O GLU A 29 4.600 0.780 2.332 1.00 0.00 O ATOM 437 CB GLU A 29 3.296 -0.379 5.304 1.00 0.00 C ATOM 438 CG GLU A 29 3.869 -1.761 4.967 1.00 0.00 C ATOM 439 CD GLU A 29 4.029 -1.917 3.454 1.00 0.00 C ATOM 440 OE1 GLU A 29 3.018 -1.961 2.771 1.00 0.00 O ATOM 441 OE2 GLU A 29 5.161 -1.986 3.002 1.00 0.00 O ATOM 0 H GLU A 29 3.428 1.877 6.278 1.00 0.00 H new ATOM 0 HA GLU A 29 5.226 0.398 4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.236 -0.254 6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.281 -0.292 4.916 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.834 -1.891 5.457 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.209 -2.539 5.352 1.00 0.00 H new ATOM 448 N GLN A 30 2.532 1.342 3.041 1.00 0.00 N ATOM 449 CA GLN A 30 2.012 1.599 1.700 1.00 0.00 C ATOM 450 C GLN A 30 2.953 2.500 0.903 1.00 0.00 C ATOM 451 O GLN A 30 3.113 2.326 -0.304 1.00 0.00 O ATOM 452 CB GLN A 30 0.635 2.263 1.794 1.00 0.00 C ATOM 453 CG GLN A 30 -0.249 1.491 2.780 1.00 0.00 C ATOM 454 CD GLN A 30 -1.691 1.468 2.282 1.00 0.00 C ATOM 455 OE1 GLN A 30 -2.591 1.964 2.961 1.00 0.00 O ATOM 456 NE2 GLN A 30 -1.964 0.923 1.128 1.00 0.00 N ATOM 0 H GLN A 30 1.854 1.487 3.789 1.00 0.00 H new ATOM 0 HA GLN A 30 1.930 0.642 1.184 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.742 3.297 2.121 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.165 2.286 0.811 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.122 0.472 2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.203 1.957 3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.216 0.513 0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.925 0.907 0.786 1.00 0.00 H new ATOM 465 N GLN A 31 3.563 3.466 1.586 1.00 0.00 N ATOM 466 CA GLN A 31 4.478 4.400 0.933 1.00 0.00 C ATOM 467 C GLN A 31 5.605 3.659 0.216 1.00 0.00 C ATOM 468 O GLN A 31 5.944 3.984 -0.921 1.00 0.00 O ATOM 469 CB GLN A 31 5.074 5.352 1.973 1.00 0.00 C ATOM 470 CG GLN A 31 5.705 6.556 1.268 1.00 0.00 C ATOM 471 CD GLN A 31 6.214 7.555 2.301 1.00 0.00 C ATOM 472 OE1 GLN A 31 5.438 8.352 2.828 1.00 0.00 O ATOM 473 NE2 GLN A 31 7.477 7.559 2.625 1.00 0.00 N ATOM 0 H GLN A 31 3.441 3.622 2.587 1.00 0.00 H new ATOM 0 HA GLN A 31 3.913 4.966 0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.298 5.687 2.661 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.825 4.832 2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.527 6.226 0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.971 7.033 0.618 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.118 6.898 2.187 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.824 8.224 3.317 1.00 0.00 H new ATOM 482 N LYS A 32 6.185 2.669 0.890 1.00 0.00 N ATOM 483 CA LYS A 32 7.280 1.899 0.307 1.00 0.00 C ATOM 484 C LYS A 32 6.844 1.226 -0.997 1.00 0.00 C ATOM 485 O LYS A 32 7.417 1.482 -2.056 1.00 0.00 O ATOM 486 CB LYS A 32 7.757 0.837 1.305 1.00 0.00 C ATOM 487 CG LYS A 32 9.108 0.265 0.852 1.00 0.00 C ATOM 488 CD LYS A 32 10.250 1.076 1.476 1.00 0.00 C ATOM 489 CE LYS A 32 11.549 0.800 0.714 1.00 0.00 C ATOM 490 NZ LYS A 32 12.716 1.151 1.572 1.00 0.00 N ATOM 0 H LYS A 32 5.918 2.383 1.832 1.00 0.00 H new ATOM 0 HA LYS A 32 8.098 2.583 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.852 1.275 2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.020 0.037 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.188 -0.781 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.180 0.295 -0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.015 2.140 1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.368 0.809 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.598 -0.251 0.428 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.573 1.383 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.597 0.963 1.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.671 2.159 1.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.695 0.576 2.439 1.00 0.00 H new ATOM 504 N LEU A 33 5.835 0.362 -0.910 1.00 0.00 N ATOM 505 CA LEU A 33 5.337 -0.348 -2.089 1.00 0.00 C ATOM 506 C LEU A 33 4.871 0.628 -3.170 1.00 0.00 C ATOM 507 O LEU A 33 5.333 0.572 -4.309 1.00 0.00 O ATOM 508 CB LEU A 33 4.178 -1.274 -1.706 1.00 0.00 C ATOM 509 CG LEU A 33 4.507 -2.034 -0.413 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.450 -3.115 -0.175 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.886 -2.691 -0.531 1.00 0.00 C ATOM 0 H LEU A 33 5.348 0.137 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 33 6.160 -0.941 -2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.267 -0.691 -1.571 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.987 -1.981 -2.513 1.00 0.00 H new ATOM 0 HG LEU A 33 4.512 -1.334 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.682 -3.655 0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.468 -2.650 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.445 -3.810 -1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.113 -3.228 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.886 -3.389 -1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.642 -1.923 -0.699 1.00 0.00 H new ATOM 523 N ARG A 34 3.943 1.514 -2.804 1.00 0.00 N ATOM 524 CA ARG A 34 3.406 2.494 -3.749 1.00 0.00 C ATOM 525 C ARG A 34 4.529 3.228 -4.477 1.00 0.00 C ATOM 526 O ARG A 34 4.447 3.458 -5.685 1.00 0.00 O ATOM 527 CB ARG A 34 2.533 3.514 -3.011 1.00 0.00 C ATOM 528 CG ARG A 34 1.185 2.878 -2.653 1.00 0.00 C ATOM 529 CD ARG A 34 0.351 3.866 -1.830 1.00 0.00 C ATOM 530 NE ARG A 34 0.394 5.195 -2.435 1.00 0.00 N ATOM 531 CZ ARG A 34 -0.338 6.201 -1.959 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.129 6.012 -0.938 1.00 0.00 N ATOM 533 NH2 ARG A 34 -0.265 7.379 -2.516 1.00 0.00 N ATOM 0 H ARG A 34 3.549 1.573 -1.865 1.00 0.00 H new ATOM 0 HA ARG A 34 2.805 1.956 -4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.038 3.852 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.377 4.393 -3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.649 2.603 -3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.344 1.961 -2.086 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.681 3.520 -1.770 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.731 3.911 -0.810 1.00 0.00 H new ATOM 0 HE ARG A 34 0.999 5.356 -3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.188 5.092 -0.502 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.688 6.785 -0.576 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.352 7.528 -3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.825 8.150 -2.153 1.00 0.00 H new ATOM 547 N GLN A 35 5.571 3.594 -3.737 1.00 0.00 N ATOM 548 CA GLN A 35 6.704 4.306 -4.322 1.00 0.00 C ATOM 549 C GLN A 35 7.376 3.456 -5.400 1.00 0.00 C ATOM 550 O GLN A 35 7.736 3.961 -6.463 1.00 0.00 O ATOM 551 CB GLN A 35 7.717 4.658 -3.227 1.00 0.00 C ATOM 552 CG GLN A 35 8.911 5.399 -3.838 1.00 0.00 C ATOM 553 CD GLN A 35 9.966 4.400 -4.309 1.00 0.00 C ATOM 554 OE1 GLN A 35 10.356 3.506 -3.558 1.00 0.00 O ATOM 555 NE2 GLN A 35 10.455 4.501 -5.514 1.00 0.00 N ATOM 0 H GLN A 35 5.655 3.411 -2.737 1.00 0.00 H new ATOM 0 HA GLN A 35 6.338 5.223 -4.784 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.243 5.279 -2.467 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.058 3.750 -2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 35 8.578 6.011 -4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 35 9.344 6.076 -3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.131 5.242 -6.135 1.00 0.00 H new ATOM 0 HE22 GLN A 35 11.161 3.839 -5.835 1.00 0.00 H new