USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 245 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 13 ASN : amide:sc= -0.747 K(o=-0.75,f=-4.8!) USER MOD Single : A 22 HIS : no HE2:sc= -2.23! C(o=-2.2!,f=-4.6!) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.0606 (180deg=-0.332) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= -0.0158 (180deg=-0.198) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 10.708 -4.175 -0.632 1.00 0.00 N ATOM 46 CA CYS A 4 9.286 -4.177 -0.366 1.00 0.00 C ATOM 47 C CYS A 4 8.581 -3.593 -1.583 1.00 0.00 C ATOM 48 O CYS A 4 9.235 -3.276 -2.577 1.00 0.00 O ATOM 49 CB CYS A 4 8.969 -3.345 0.889 1.00 0.00 C ATOM 50 SG CYS A 4 9.687 -3.998 2.436 1.00 0.00 S ATOM 0 HA CYS A 4 8.941 -5.194 -0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.332 -2.329 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.887 -3.283 1.004 1.00 0.00 H new ATOM 55 N ILE A 5 7.271 -3.452 -1.518 1.00 0.00 N ATOM 56 CA ILE A 5 6.527 -2.833 -2.601 1.00 0.00 C ATOM 57 C ILE A 5 6.863 -1.345 -2.665 1.00 0.00 C ATOM 58 O ILE A 5 6.969 -0.679 -1.631 1.00 0.00 O ATOM 59 CB ILE A 5 5.001 -3.031 -2.420 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.652 -4.525 -2.414 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.232 -2.322 -3.523 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.194 -4.809 -2.118 1.00 0.00 C ATOM 0 H ILE A 5 6.700 -3.756 -0.729 1.00 0.00 H new ATOM 0 HA ILE A 5 6.815 -3.313 -3.537 1.00 0.00 H new ATOM 0 HB ILE A 5 4.714 -2.597 -1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.906 -4.952 -3.384 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.269 -5.030 -1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.163 -2.474 -3.377 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.454 -1.255 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.527 -2.728 -4.491 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.023 -5.885 -2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.938 -4.413 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.570 -4.334 -2.875 1.00 0.00 H new ATOM 74 N GLU A 6 7.067 -0.847 -3.880 1.00 0.00 N ATOM 75 CA GLU A 6 7.420 0.548 -4.083 1.00 0.00 C ATOM 76 C GLU A 6 6.317 1.466 -3.587 1.00 0.00 C ATOM 77 O GLU A 6 5.130 1.138 -3.639 1.00 0.00 O ATOM 78 CB GLU A 6 7.711 0.835 -5.554 1.00 0.00 C ATOM 79 CG GLU A 6 9.023 0.262 -6.046 1.00 0.00 C ATOM 80 CD GLU A 6 10.211 0.727 -5.226 1.00 0.00 C ATOM 81 OE1 GLU A 6 10.376 1.952 -5.052 1.00 0.00 O ATOM 82 OE2 GLU A 6 10.993 -0.128 -4.760 1.00 0.00 O ATOM 0 H GLU A 6 6.993 -1.392 -4.739 1.00 0.00 H new ATOM 0 HA GLU A 6 8.324 0.742 -3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.900 0.431 -6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.717 1.914 -5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.972 -0.826 -6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.172 0.548 -7.087 1.00 0.00 H new ATOM 89 N LEU A 7 6.728 2.623 -3.118 1.00 0.00 N ATOM 90 CA LEU A 7 5.824 3.570 -2.511 1.00 0.00 C ATOM 91 C LEU A 7 4.981 4.246 -3.583 1.00 0.00 C ATOM 92 O LEU A 7 5.504 4.938 -4.461 1.00 0.00 O ATOM 93 CB LEU A 7 6.638 4.588 -1.709 1.00 0.00 C ATOM 94 CG LEU A 7 5.916 5.270 -0.547 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.915 6.292 -1.051 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.221 4.237 0.324 1.00 0.00 C ATOM 0 H LEU A 7 7.699 2.933 -3.147 1.00 0.00 H new ATOM 0 HA LEU A 7 5.141 3.058 -1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.521 4.085 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.990 5.360 -2.393 1.00 0.00 H new ATOM 0 HG LEU A 7 6.661 5.792 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.416 6.762 -0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.434 7.053 -1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.174 5.797 -1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.712 4.738 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.493 3.688 -0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.959 3.542 0.724 1.00 0.00 H new ATOM 108 N GLY A 8 3.679 4.037 -3.498 1.00 0.00 N ATOM 109 CA GLY A 8 2.772 4.544 -4.504 1.00 0.00 C ATOM 110 C GLY A 8 2.100 3.430 -5.280 1.00 0.00 C ATOM 111 O GLY A 8 1.116 3.659 -5.984 1.00 0.00 O ATOM 0 H GLY A 8 3.230 3.520 -2.742 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.012 5.163 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.319 5.187 -5.194 1.00 0.00 H new ATOM 115 N GLU A 9 2.626 2.220 -5.141 1.00 0.00 N ATOM 116 CA GLU A 9 2.093 1.064 -5.845 1.00 0.00 C ATOM 117 C GLU A 9 0.891 0.490 -5.109 1.00 0.00 C ATOM 118 O GLU A 9 0.589 0.885 -3.984 1.00 0.00 O ATOM 119 CB GLU A 9 3.168 -0.011 -5.975 1.00 0.00 C ATOM 120 CG GLU A 9 4.385 0.431 -6.763 1.00 0.00 C ATOM 121 CD GLU A 9 4.058 0.805 -8.191 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.757 1.988 -8.446 1.00 0.00 O ATOM 123 OE2 GLU A 9 4.108 -0.080 -9.069 1.00 0.00 O ATOM 0 H GLU A 9 3.426 2.014 -4.543 1.00 0.00 H new ATOM 0 HA GLU A 9 1.777 1.387 -6.837 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.484 -0.317 -4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.735 -0.888 -6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.843 1.285 -6.265 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.123 -0.371 -6.763 1.00 0.00 H new ATOM 130 N ARG A 10 0.213 -0.442 -5.756 1.00 0.00 N ATOM 131 CA ARG A 10 -0.934 -1.112 -5.167 1.00 0.00 C ATOM 132 C ARG A 10 -0.464 -2.315 -4.361 1.00 0.00 C ATOM 133 O ARG A 10 0.463 -3.016 -4.770 1.00 0.00 O ATOM 134 CB ARG A 10 -1.920 -1.571 -6.249 1.00 0.00 C ATOM 135 CG ARG A 10 -2.597 -0.446 -7.028 1.00 0.00 C ATOM 136 CD ARG A 10 -1.630 0.287 -7.951 1.00 0.00 C ATOM 137 NE ARG A 10 -1.007 -0.612 -8.923 1.00 0.00 N ATOM 138 CZ ARG A 10 0.133 -0.346 -9.562 1.00 0.00 C ATOM 139 NH1 ARG A 10 0.762 0.803 -9.356 1.00 0.00 N ATOM 140 NH2 ARG A 10 0.632 -1.228 -10.415 1.00 0.00 N ATOM 0 H ARG A 10 0.440 -0.755 -6.700 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.446 -0.406 -4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.390 -2.212 -6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.691 -2.182 -5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.416 -0.858 -7.618 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.035 0.265 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.163 1.078 -8.479 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.855 0.768 -7.355 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.473 -1.497 -9.124 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.374 1.487 -8.707 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.634 1.002 -9.847 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.145 -2.108 -10.582 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.504 -1.027 -10.905 1.00 0.00 H new ATOM 154 N CYS A 11 -1.091 -2.554 -3.224 1.00 0.00 N ATOM 155 CA CYS A 11 -0.713 -3.674 -2.380 1.00 0.00 C ATOM 156 C CYS A 11 -1.935 -4.524 -2.052 1.00 0.00 C ATOM 157 O CYS A 11 -3.053 -4.013 -2.001 1.00 0.00 O ATOM 158 CB CYS A 11 -0.039 -3.171 -1.092 1.00 0.00 C ATOM 159 SG CYS A 11 -1.054 -2.045 -0.081 1.00 0.00 S ATOM 0 H CYS A 11 -1.861 -1.991 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 11 0.002 -4.294 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.237 -4.032 -0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.886 -2.661 -1.359 1.00 0.00 H new ATOM 164 N PRO A 12 -1.746 -5.843 -1.877 1.00 0.00 N ATOM 165 CA PRO A 12 -2.827 -6.740 -1.457 1.00 0.00 C ATOM 166 C PRO A 12 -3.187 -6.514 0.002 1.00 0.00 C ATOM 167 O PRO A 12 -2.404 -5.930 0.749 1.00 0.00 O ATOM 168 CB PRO A 12 -2.223 -8.136 -1.645 1.00 0.00 C ATOM 169 CG PRO A 12 -0.756 -7.928 -1.495 1.00 0.00 C ATOM 170 CD PRO A 12 -0.476 -6.569 -2.076 1.00 0.00 C ATOM 0 HA PRO A 12 -3.746 -6.586 -2.023 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.603 -8.837 -0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.468 -8.546 -2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.459 -7.975 -0.447 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.195 -8.701 -2.020 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.352 -6.077 -1.566 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.209 -6.630 -3.131 1.00 0.00 H new ATOM 178 N ASN A 13 -4.369 -6.976 0.396 1.00 0.00 N ATOM 179 CA ASN A 13 -4.820 -6.862 1.778 1.00 0.00 C ATOM 180 C ASN A 13 -3.735 -7.373 2.722 1.00 0.00 C ATOM 181 O ASN A 13 -3.353 -8.540 2.652 1.00 0.00 O ATOM 182 CB ASN A 13 -6.112 -7.666 1.969 1.00 0.00 C ATOM 183 CG ASN A 13 -6.645 -7.624 3.393 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.412 -6.671 4.135 1.00 0.00 O ATOM 185 ND2 ASN A 13 -7.382 -8.652 3.781 1.00 0.00 N ATOM 0 H ASN A 13 -5.035 -7.435 -0.226 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.019 -5.815 2.007 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.874 -7.280 1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.931 -8.703 1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.777 -8.670 4.721 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.555 -9.426 3.140 1.00 0.00 H new ATOM 192 N PRO A 14 -3.216 -6.495 3.607 1.00 0.00 N ATOM 193 CA PRO A 14 -2.081 -6.810 4.493 1.00 0.00 C ATOM 194 C PRO A 14 -2.294 -8.070 5.332 1.00 0.00 C ATOM 195 O PRO A 14 -1.337 -8.664 5.828 1.00 0.00 O ATOM 196 CB PRO A 14 -1.966 -5.575 5.400 1.00 0.00 C ATOM 197 CG PRO A 14 -3.227 -4.809 5.201 1.00 0.00 C ATOM 198 CD PRO A 14 -3.680 -5.113 3.806 1.00 0.00 C ATOM 0 HA PRO A 14 -1.182 -7.018 3.913 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.845 -5.866 6.444 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.097 -4.974 5.134 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.982 -5.105 5.929 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.059 -3.740 5.332 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.762 -5.031 3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.240 -4.430 3.080 1.00 0.00 H new ATOM 206 N ARG A 15 -3.549 -8.482 5.474 1.00 0.00 N ATOM 207 CA ARG A 15 -3.880 -9.704 6.195 1.00 0.00 C ATOM 208 C ARG A 15 -3.388 -10.937 5.434 1.00 0.00 C ATOM 209 O ARG A 15 -3.263 -12.018 6.004 1.00 0.00 O ATOM 210 CB ARG A 15 -5.389 -9.800 6.419 1.00 0.00 C ATOM 211 CG ARG A 15 -5.966 -8.678 7.267 1.00 0.00 C ATOM 212 CD ARG A 15 -5.320 -8.629 8.647 1.00 0.00 C ATOM 213 NE ARG A 15 -5.522 -9.872 9.389 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.842 -10.204 10.487 1.00 0.00 C ATOM 215 NH1 ARG A 15 -3.895 -9.401 10.958 1.00 0.00 N ATOM 216 NH2 ARG A 15 -5.110 -11.342 11.111 1.00 0.00 N ATOM 0 H ARG A 15 -4.356 -7.985 5.097 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.378 -9.670 7.162 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.889 -9.802 5.451 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.614 -10.754 6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.816 -7.724 6.761 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.042 -8.817 7.373 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.252 -8.439 8.541 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.737 -7.796 9.214 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.226 -10.525 9.046 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.685 -8.525 10.480 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.378 -9.660 11.798 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.835 -11.962 10.751 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.591 -11.598 11.951 1.00 0.00 H new ATOM 230 N GLU A 16 -3.114 -10.765 4.145 1.00 0.00 N ATOM 231 CA GLU A 16 -2.607 -11.851 3.314 1.00 0.00 C ATOM 232 C GLU A 16 -1.082 -11.836 3.287 1.00 0.00 C ATOM 233 O GLU A 16 -0.451 -12.727 2.716 1.00 0.00 O ATOM 234 CB GLU A 16 -3.132 -11.732 1.877 1.00 0.00 C ATOM 235 CG GLU A 16 -4.642 -11.674 1.762 1.00 0.00 C ATOM 236 CD GLU A 16 -5.327 -12.907 2.311 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.033 -14.022 1.835 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.193 -12.762 3.196 1.00 0.00 O ATOM 0 H GLU A 16 -3.235 -9.880 3.652 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.956 -12.788 3.747 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.711 -10.835 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.769 -12.582 1.299 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.007 -10.795 2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.916 -11.549 0.714 1.00 0.00 H new ATOM 245 N GLY A 17 -0.498 -10.825 3.912 1.00 0.00 N ATOM 246 CA GLY A 17 0.936 -10.656 3.863 1.00 0.00 C ATOM 247 C GLY A 17 1.318 -9.276 3.369 1.00 0.00 C ATOM 248 O GLY A 17 1.315 -9.020 2.166 1.00 0.00 O ATOM 0 H GLY A 17 -0.995 -10.117 4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.356 -10.817 4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.370 -11.411 3.207 1.00 0.00 H new ATOM 252 N ASP A 18 1.618 -8.380 4.296 1.00 0.00 N ATOM 253 CA ASP A 18 2.008 -7.019 3.947 1.00 0.00 C ATOM 254 C ASP A 18 3.458 -6.972 3.486 1.00 0.00 C ATOM 255 O ASP A 18 4.376 -7.250 4.260 1.00 0.00 O ATOM 256 CB ASP A 18 1.806 -6.074 5.135 1.00 0.00 C ATOM 257 CG ASP A 18 2.373 -4.690 4.884 1.00 0.00 C ATOM 258 OD1 ASP A 18 2.273 -4.197 3.743 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.914 -4.086 5.839 1.00 0.00 O ATOM 0 H ASP A 18 1.599 -8.569 5.298 1.00 0.00 H new ATOM 0 HA ASP A 18 1.371 -6.690 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.741 -5.992 5.352 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.279 -6.501 6.019 1.00 0.00 H new ATOM 264 N TRP A 19 3.656 -6.646 2.218 1.00 0.00 N ATOM 265 CA TRP A 19 4.997 -6.497 1.667 1.00 0.00 C ATOM 266 C TRP A 19 5.280 -5.030 1.354 1.00 0.00 C ATOM 267 O TRP A 19 6.243 -4.708 0.671 1.00 0.00 O ATOM 268 CB TRP A 19 5.143 -7.332 0.390 1.00 0.00 C ATOM 269 CG TRP A 19 4.667 -8.744 0.538 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.061 -9.641 1.486 1.00 0.00 C ATOM 271 CD2 TRP A 19 3.713 -9.429 -0.289 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.412 -10.835 1.306 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.580 -10.732 0.225 1.00 0.00 C ATOM 274 CE3 TRP A 19 2.956 -9.069 -1.411 1.00 0.00 C ATOM 275 CZ2 TRP A 19 2.726 -11.674 -0.341 1.00 0.00 C ATOM 276 CZ3 TRP A 19 2.108 -10.009 -1.971 1.00 0.00 C ATOM 277 CH2 TRP A 19 1.999 -11.296 -1.434 1.00 0.00 C ATOM 0 H TRP A 19 2.904 -6.479 1.549 1.00 0.00 H new ATOM 0 HA TRP A 19 5.715 -6.849 2.408 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.585 -6.852 -0.414 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.191 -7.340 0.089 1.00 0.00 H new ATOM 0 HD1 TRP A 19 5.780 -9.440 2.266 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.530 -11.666 1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.032 -8.077 -1.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.641 -12.669 0.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 1.520 -9.744 -2.838 1.00 0.00 H new ATOM 0 HH2 TRP A 19 1.326 -12.005 -1.893 1.00 0.00 H new ATOM 288 N CYS A 20 4.438 -4.150 1.871 1.00 0.00 N ATOM 289 CA CYS A 20 4.528 -2.712 1.603 1.00 0.00 C ATOM 290 C CYS A 20 5.681 -2.060 2.340 1.00 0.00 C ATOM 291 O CYS A 20 6.113 -0.980 1.948 1.00 0.00 O ATOM 292 CB CYS A 20 3.235 -1.991 1.990 1.00 0.00 C ATOM 293 SG CYS A 20 3.247 -0.184 1.701 1.00 0.00 S ATOM 0 H CYS A 20 3.669 -4.407 2.490 1.00 0.00 H new ATOM 0 HA CYS A 20 4.698 -2.619 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.410 -2.429 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.035 -2.174 3.046 1.00 0.00 H new ATOM 298 N CYS A 21 6.304 -2.811 3.242 1.00 0.00 N ATOM 299 CA CYS A 21 6.780 -2.371 4.589 1.00 0.00 C ATOM 300 C CYS A 21 6.922 -0.850 4.839 1.00 0.00 C ATOM 301 O CYS A 21 7.792 -0.409 5.596 1.00 0.00 O ATOM 302 CB CYS A 21 8.131 -3.032 4.868 1.00 0.00 C ATOM 303 SG CYS A 21 9.473 -2.478 3.763 1.00 0.00 S ATOM 0 H CYS A 21 6.510 -3.794 3.065 1.00 0.00 H new ATOM 0 HA CYS A 21 5.983 -2.682 5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.417 -2.828 5.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.021 -4.112 4.775 1.00 0.00 H new ATOM 308 N HIS A 22 6.077 -0.066 4.196 1.00 0.00 N ATOM 309 CA HIS A 22 5.774 1.285 4.624 1.00 0.00 C ATOM 310 C HIS A 22 4.452 1.223 5.382 1.00 0.00 C ATOM 311 O HIS A 22 4.432 1.056 6.602 1.00 0.00 O ATOM 312 CB HIS A 22 5.650 2.241 3.432 1.00 0.00 C ATOM 313 CG HIS A 22 6.886 2.379 2.598 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.115 1.624 1.464 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.927 3.233 2.697 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.242 2.016 0.901 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.753 2.988 1.630 1.00 0.00 N ATOM 0 H HIS A 22 5.577 -0.353 3.354 1.00 0.00 H new ATOM 0 HA HIS A 22 6.579 1.666 5.252 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.836 1.897 2.794 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.369 3.226 3.804 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.509 0.881 1.117 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.080 3.970 3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.672 1.610 -0.003 1.00 0.00 H new ATOM 326 N LYS A 23 3.349 1.335 4.645 1.00 0.00 N ATOM 327 CA LYS A 23 2.042 0.973 5.159 1.00 0.00 C ATOM 328 C LYS A 23 1.107 0.610 4.015 1.00 0.00 C ATOM 329 O LYS A 23 0.825 1.439 3.150 1.00 0.00 O ATOM 330 CB LYS A 23 1.432 2.105 5.984 1.00 0.00 C ATOM 331 CG LYS A 23 0.111 1.721 6.641 1.00 0.00 C ATOM 332 CD LYS A 23 -0.437 2.828 7.527 1.00 0.00 C ATOM 333 CE LYS A 23 0.478 3.118 8.709 1.00 0.00 C ATOM 334 NZ LYS A 23 0.727 1.906 9.536 1.00 0.00 N ATOM 0 H LYS A 23 3.341 1.677 3.684 1.00 0.00 H new ATOM 0 HA LYS A 23 2.172 0.108 5.810 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.140 2.407 6.755 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.273 2.971 5.341 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.620 1.482 5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.253 0.819 7.236 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.565 3.735 6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.424 2.544 7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.428 3.508 8.344 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.032 3.895 9.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.148 2.186 10.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.172 1.413 9.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.379 1.271 9.033 1.00 0.00 H new ATOM 348 N CYS A 24 0.642 -0.629 4.002 1.00 0.00 N ATOM 349 CA CYS A 24 -0.376 -1.040 3.052 1.00 0.00 C ATOM 350 C CYS A 24 -1.715 -0.577 3.584 1.00 0.00 C ATOM 351 O CYS A 24 -2.365 -1.266 4.373 1.00 0.00 O ATOM 352 CB CYS A 24 -0.369 -2.557 2.850 1.00 0.00 C ATOM 353 SG CYS A 24 -1.522 -3.143 1.565 1.00 0.00 S ATOM 0 H CYS A 24 0.953 -1.364 4.637 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.177 -0.592 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.641 -2.873 2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.619 -3.040 3.795 1.00 0.00 H new ATOM 358 N VAL A 25 -2.093 0.615 3.183 1.00 0.00 N ATOM 359 CA VAL A 25 -3.201 1.304 3.791 1.00 0.00 C ATOM 360 C VAL A 25 -4.376 1.373 2.821 1.00 0.00 C ATOM 361 O VAL A 25 -4.184 1.557 1.615 1.00 0.00 O ATOM 362 CB VAL A 25 -2.745 2.717 4.232 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.592 3.652 3.049 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.666 3.304 5.279 1.00 0.00 C ATOM 0 H VAL A 25 -1.641 1.131 2.428 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.536 0.758 4.673 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.762 2.604 4.689 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.271 4.633 3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.847 3.251 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.548 3.746 2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.311 4.295 5.561 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.675 3.382 4.874 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.676 2.659 6.157 1.00 0.00 H new ATOM 374 N PRO A 26 -5.605 1.166 3.319 1.00 0.00 N ATOM 375 CA PRO A 26 -6.805 1.269 2.496 1.00 0.00 C ATOM 376 C PRO A 26 -6.950 2.658 1.891 1.00 0.00 C ATOM 377 O PRO A 26 -7.042 3.662 2.604 1.00 0.00 O ATOM 378 CB PRO A 26 -7.954 0.973 3.467 1.00 0.00 C ATOM 379 CG PRO A 26 -7.376 1.125 4.829 1.00 0.00 C ATOM 380 CD PRO A 26 -5.916 0.796 4.706 1.00 0.00 C ATOM 0 HA PRO A 26 -6.782 0.582 1.650 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.784 1.663 3.314 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.345 -0.034 3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.516 2.140 5.200 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.867 0.457 5.537 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.314 1.361 5.418 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.724 -0.260 4.894 1.00 0.00 H new ATOM 388 N GLU A 27 -6.962 2.702 0.574 1.00 0.00 N ATOM 389 CA GLU A 27 -7.031 3.945 -0.167 1.00 0.00 C ATOM 390 C GLU A 27 -8.276 3.929 -1.045 1.00 0.00 C ATOM 391 O GLU A 27 -8.198 3.687 -2.253 1.00 0.00 O ATOM 392 CB GLU A 27 -5.780 4.099 -1.033 1.00 0.00 C ATOM 393 CG GLU A 27 -5.548 5.505 -1.543 1.00 0.00 C ATOM 394 CD GLU A 27 -5.120 6.460 -0.451 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.990 6.932 0.311 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.908 6.747 -0.351 1.00 0.00 O ATOM 0 H GLU A 27 -6.924 1.871 -0.016 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.084 4.786 0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.911 3.786 -0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.856 3.423 -1.885 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.785 5.483 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.463 5.875 -2.005 1.00 0.00 H new ATOM 403 N GLY A 28 -9.426 4.169 -0.438 1.00 0.00 N ATOM 404 CA GLY A 28 -10.670 4.067 -1.166 1.00 0.00 C ATOM 405 C GLY A 28 -11.173 2.640 -1.209 1.00 0.00 C ATOM 406 O GLY A 28 -11.564 2.085 -0.184 1.00 0.00 O ATOM 0 H GLY A 28 -9.520 4.432 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.420 4.704 -0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.529 4.435 -2.182 1.00 0.00 H new ATOM 410 N LYS A 29 -11.146 2.039 -2.389 1.00 0.00 N ATOM 411 CA LYS A 29 -11.651 0.683 -2.566 1.00 0.00 C ATOM 412 C LYS A 29 -10.529 -0.347 -2.452 1.00 0.00 C ATOM 413 O LYS A 29 -10.768 -1.507 -2.115 1.00 0.00 O ATOM 414 CB LYS A 29 -12.339 0.561 -3.930 1.00 0.00 C ATOM 415 CG LYS A 29 -12.837 -0.836 -4.256 1.00 0.00 C ATOM 416 CD LYS A 29 -13.490 -0.882 -5.625 1.00 0.00 C ATOM 417 CE LYS A 29 -13.925 -2.291 -5.991 1.00 0.00 C ATOM 418 NZ LYS A 29 -14.860 -2.861 -4.987 1.00 0.00 N ATOM 0 H LYS A 29 -10.780 2.468 -3.239 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.372 0.482 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.182 1.251 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.641 0.875 -4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.004 -1.538 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.552 -1.156 -3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.355 -0.219 -5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.791 -0.510 -6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.406 -2.280 -6.969 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.047 -2.932 -6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.277 -3.738 -5.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.342 -3.069 -4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.616 -2.175 -4.788 1.00 0.00 H new ATOM 432 N ARG A 30 -9.307 0.079 -2.721 1.00 0.00 N ATOM 433 CA ARG A 30 -8.178 -0.836 -2.771 1.00 0.00 C ATOM 434 C ARG A 30 -7.137 -0.453 -1.733 1.00 0.00 C ATOM 435 O ARG A 30 -7.279 0.552 -1.044 1.00 0.00 O ATOM 436 CB ARG A 30 -7.547 -0.804 -4.161 1.00 0.00 C ATOM 437 CG ARG A 30 -8.520 -1.096 -5.279 1.00 0.00 C ATOM 438 CD ARG A 30 -7.854 -0.945 -6.644 1.00 0.00 C ATOM 439 NE ARG A 30 -6.785 -1.919 -6.845 1.00 0.00 N ATOM 440 CZ ARG A 30 -5.937 -1.884 -7.871 1.00 0.00 C ATOM 441 NH1 ARG A 30 -6.030 -0.923 -8.784 1.00 0.00 N ATOM 442 NH2 ARG A 30 -4.997 -2.812 -7.984 1.00 0.00 N ATOM 0 H ARG A 30 -9.070 1.053 -2.908 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.537 -1.842 -2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.103 0.178 -4.326 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.736 -1.531 -4.198 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.909 -2.109 -5.171 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.371 -0.419 -5.210 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.603 -1.063 -7.427 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.449 0.062 -6.740 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.682 -2.669 -6.161 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.753 -0.208 -8.700 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.378 -0.900 -9.568 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.924 -3.552 -7.285 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.347 -2.786 -8.769 1.00 0.00 H new ATOM 456 N PHE A 31 -6.096 -1.260 -1.632 1.00 0.00 N ATOM 457 CA PHE A 31 -4.985 -0.967 -0.739 1.00 0.00 C ATOM 458 C PHE A 31 -3.804 -0.441 -1.538 1.00 0.00 C ATOM 459 O PHE A 31 -3.520 -0.921 -2.640 1.00 0.00 O ATOM 460 CB PHE A 31 -4.561 -2.212 0.041 1.00 0.00 C ATOM 461 CG PHE A 31 -5.610 -2.739 0.978 1.00 0.00 C ATOM 462 CD1 PHE A 31 -5.674 -2.285 2.286 1.00 0.00 C ATOM 463 CD2 PHE A 31 -6.524 -3.691 0.558 1.00 0.00 C ATOM 464 CE1 PHE A 31 -6.633 -2.769 3.155 1.00 0.00 C ATOM 465 CE2 PHE A 31 -7.484 -4.180 1.422 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.538 -3.718 2.722 1.00 0.00 C ATOM 0 H PHE A 31 -5.995 -2.127 -2.159 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.314 -0.210 -0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.295 -2.997 -0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.663 -1.980 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.967 -1.545 2.630 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.486 -4.056 -0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.675 -2.406 4.171 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -8.191 -4.922 1.082 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.288 -4.099 3.400 1.00 0.00 H new ATOM 476 N TYR A 32 -3.119 0.543 -0.984 1.00 0.00 N ATOM 477 CA TYR A 32 -1.979 1.149 -1.647 1.00 0.00 C ATOM 478 C TYR A 32 -0.809 1.253 -0.690 1.00 0.00 C ATOM 479 O TYR A 32 -0.990 1.386 0.523 1.00 0.00 O ATOM 480 CB TYR A 32 -2.329 2.537 -2.186 1.00 0.00 C ATOM 481 CG TYR A 32 -3.063 2.530 -3.510 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.388 2.130 -3.591 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.430 2.937 -4.678 1.00 0.00 C ATOM 484 CE1 TYR A 32 -5.063 2.135 -4.793 1.00 0.00 C ATOM 485 CE2 TYR A 32 -3.100 2.948 -5.884 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.418 2.546 -5.935 1.00 0.00 C ATOM 487 OH TYR A 32 -5.090 2.550 -7.136 1.00 0.00 O ATOM 0 H TYR A 32 -3.335 0.942 -0.070 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.703 0.512 -2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.941 3.055 -1.448 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.410 3.112 -2.298 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.901 1.809 -2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.397 3.250 -4.641 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.094 1.817 -4.837 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.595 3.270 -6.783 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.492 2.869 -7.844 1.00 0.00 H new ATOM 497 N CYS A 33 0.385 1.195 -1.242 1.00 0.00 N ATOM 498 CA CYS A 33 1.593 1.262 -0.452 1.00 0.00 C ATOM 499 C CYS A 33 1.931 2.721 -0.194 1.00 0.00 C ATOM 500 O CYS A 33 2.515 3.394 -1.043 1.00 0.00 O ATOM 501 CB CYS A 33 2.743 0.565 -1.185 1.00 0.00 C ATOM 502 SG CYS A 33 4.125 0.066 -0.110 1.00 0.00 S ATOM 0 H CYS A 33 0.543 1.101 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 33 1.440 0.752 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.353 -0.319 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.123 1.233 -1.959 1.00 0.00 H new ATOM 507 N ARG A 34 1.537 3.207 0.970 1.00 0.00 N ATOM 508 CA ARG A 34 1.695 4.614 1.308 1.00 0.00 C ATOM 509 C ARG A 34 2.674 4.775 2.456 1.00 0.00 C ATOM 510 O ARG A 34 2.938 3.831 3.198 1.00 0.00 O ATOM 511 CB ARG A 34 0.356 5.231 1.711 1.00 0.00 C ATOM 512 CG ARG A 34 -0.702 5.224 0.621 1.00 0.00 C ATOM 513 CD ARG A 34 -0.285 6.035 -0.599 1.00 0.00 C ATOM 514 NE ARG A 34 -1.396 6.206 -1.540 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.246 6.355 -2.855 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.031 6.416 -3.387 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.311 6.469 -3.635 1.00 0.00 N ATOM 0 H ARG A 34 1.102 2.645 1.702 1.00 0.00 H new ATOM 0 HA ARG A 34 2.076 5.126 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.030 4.693 2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.526 6.260 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.902 4.196 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.633 5.626 1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.076 7.013 -0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.544 5.537 -1.101 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.344 6.211 -1.164 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.792 6.349 -2.788 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.079 6.530 -4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.246 6.443 -3.228 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.196 6.583 -4.642 1.00 0.00 H new ATOM 531 N ASP A 35 3.205 5.975 2.595 1.00 0.00 N ATOM 532 CA ASP A 35 4.138 6.277 3.666 1.00 0.00 C ATOM 533 C ASP A 35 3.442 7.080 4.750 1.00 0.00 C ATOM 534 O ASP A 35 3.387 8.310 4.700 1.00 0.00 O ATOM 535 CB ASP A 35 5.344 7.045 3.130 1.00 0.00 C ATOM 536 CG ASP A 35 6.353 7.372 4.213 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.140 6.478 4.590 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.377 8.526 4.684 1.00 0.00 O ATOM 0 H ASP A 35 3.005 6.761 1.976 1.00 0.00 H new ATOM 0 HA ASP A 35 4.492 5.339 4.092 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.829 6.456 2.352 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.004 7.970 2.664 1.00 0.00 H new ATOM 543 N GLN A 36 2.877 6.372 5.707 1.00 0.00 N ATOM 544 CA GLN A 36 2.207 7.005 6.822 1.00 0.00 C ATOM 545 C GLN A 36 3.077 6.905 8.067 1.00 0.00 C ATOM 546 O GLN A 36 3.710 7.915 8.431 1.00 0.00 O ATOM 547 CB GLN A 36 0.835 6.366 7.062 1.00 0.00 C ATOM 548 CG GLN A 36 -0.132 6.526 5.892 1.00 0.00 C ATOM 549 CD GLN A 36 -0.476 7.977 5.605 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.492 8.819 6.504 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.760 8.280 4.348 1.00 0.00 N ATOM 552 OXT GLN A 36 3.156 5.805 8.656 1.00 0.00 O ATOM 0 H GLN A 36 2.869 5.352 5.733 1.00 0.00 H new ATOM 0 HA GLN A 36 2.048 8.058 6.589 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.970 5.304 7.267 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.389 6.809 7.953 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.307 6.079 5.000 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.048 5.976 6.106 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.736 7.555 3.631 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.003 9.238 4.097 1.00 0.00 H new