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= -3.06! C(o=-3.1!,f=-8.9!) USER MOD Single : A 22 HIS : no HE2:sc= -2.1! C(o=-2.1!,f=-3.1!) USER MOD Single : A 23 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.318) USER MOD Single : A 29 LYS NZ :NH3+ 140:sc= -1.1 (180deg=-3.12!) USER MOD Single : A 32 TYR OH : rot 150:sc= 0.203 USER MOD Single : A 36 GLN : amide:sc= -1.66! C(o=-1.7!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 10.973 -3.934 -0.788 1.00 0.00 N ATOM 46 CA CYS A 4 9.564 -4.219 -0.595 1.00 0.00 C ATOM 47 C CYS A 4 8.760 -3.597 -1.741 1.00 0.00 C ATOM 48 O CYS A 4 9.324 -3.284 -2.790 1.00 0.00 O ATOM 49 CB CYS A 4 9.113 -3.683 0.769 1.00 0.00 C ATOM 50 SG CYS A 4 10.075 -4.348 2.171 1.00 0.00 S ATOM 0 HA CYS A 4 9.392 -5.295 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.193 -2.596 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.060 -3.925 0.915 1.00 0.00 H new ATOM 55 N ILE A 5 7.458 -3.440 -1.565 1.00 0.00 N ATOM 56 CA ILE A 5 6.628 -2.807 -2.584 1.00 0.00 C ATOM 57 C ILE A 5 6.922 -1.312 -2.647 1.00 0.00 C ATOM 58 O ILE A 5 7.059 -0.646 -1.615 1.00 0.00 O ATOM 59 CB ILE A 5 5.118 -3.038 -2.318 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.790 -4.536 -2.329 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.271 -2.314 -3.353 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.366 -4.847 -1.918 1.00 0.00 C ATOM 0 H ILE A 5 6.952 -3.740 -0.731 1.00 0.00 H new ATOM 0 HA ILE A 5 6.873 -3.266 -3.542 1.00 0.00 H new ATOM 0 HB ILE A 5 4.885 -2.635 -1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.965 -4.931 -3.330 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.475 -5.054 -1.658 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.215 -2.490 -3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.476 -1.244 -3.307 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.514 -2.688 -4.348 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.205 -5.925 -1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.192 -4.483 -0.905 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.674 -4.357 -2.603 1.00 0.00 H new ATOM 74 N GLU A 6 7.037 -0.804 -3.870 1.00 0.00 N ATOM 75 CA GLU A 6 7.354 0.597 -4.104 1.00 0.00 C ATOM 76 C GLU A 6 6.272 1.505 -3.548 1.00 0.00 C ATOM 77 O GLU A 6 5.096 1.139 -3.477 1.00 0.00 O ATOM 78 CB GLU A 6 7.524 0.864 -5.597 1.00 0.00 C ATOM 79 CG GLU A 6 8.778 0.264 -6.196 1.00 0.00 C ATOM 80 CD GLU A 6 10.046 0.865 -5.626 1.00 0.00 C ATOM 81 OE1 GLU A 6 10.291 2.069 -5.846 1.00 0.00 O ATOM 82 OE2 GLU A 6 10.817 0.133 -4.973 1.00 0.00 O ATOM 0 H GLU A 6 6.913 -1.351 -4.722 1.00 0.00 H new ATOM 0 HA GLU A 6 8.290 0.814 -3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.657 0.469 -6.126 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.535 1.941 -5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.780 -0.812 -6.020 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.765 0.411 -7.276 1.00 0.00 H new ATOM 89 N LEU A 7 6.682 2.698 -3.173 1.00 0.00 N ATOM 90 CA LEU A 7 5.789 3.663 -2.577 1.00 0.00 C ATOM 91 C LEU A 7 4.919 4.291 -3.657 1.00 0.00 C ATOM 92 O LEU A 7 5.422 4.869 -4.621 1.00 0.00 O ATOM 93 CB LEU A 7 6.611 4.718 -1.835 1.00 0.00 C ATOM 94 CG LEU A 7 5.918 5.420 -0.664 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.876 6.409 -1.153 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.278 4.400 0.260 1.00 0.00 C ATOM 0 H LEU A 7 7.643 3.024 -3.273 1.00 0.00 H new ATOM 0 HA LEU A 7 5.130 3.174 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.518 4.243 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.921 5.477 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 7 6.676 5.974 -0.111 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.402 6.891 -0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.355 7.165 -1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.121 5.883 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.789 4.915 1.087 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.539 3.820 -0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.045 3.731 0.651 1.00 0.00 H new ATOM 108 N GLY A 8 3.614 4.159 -3.493 1.00 0.00 N ATOM 109 CA GLY A 8 2.687 4.626 -4.503 1.00 0.00 C ATOM 110 C GLY A 8 2.087 3.481 -5.292 1.00 0.00 C ATOM 111 O GLY A 8 1.196 3.683 -6.120 1.00 0.00 O ATOM 0 H GLY A 8 3.177 3.735 -2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.889 5.196 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.202 5.304 -5.183 1.00 0.00 H new ATOM 115 N GLU A 9 2.589 2.279 -5.047 1.00 0.00 N ATOM 116 CA GLU A 9 2.076 1.083 -5.694 1.00 0.00 C ATOM 117 C GLU A 9 0.857 0.551 -4.960 1.00 0.00 C ATOM 118 O GLU A 9 0.484 1.056 -3.902 1.00 0.00 O ATOM 119 CB GLU A 9 3.157 0.007 -5.736 1.00 0.00 C ATOM 120 CG GLU A 9 4.243 0.275 -6.752 1.00 0.00 C ATOM 121 CD GLU A 9 3.724 0.240 -8.172 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.591 -0.868 -8.731 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.435 1.316 -8.735 1.00 0.00 O ATOM 0 H GLU A 9 3.358 2.107 -4.399 1.00 0.00 H new ATOM 0 HA GLU A 9 1.784 1.345 -6.711 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.609 -0.079 -4.748 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.692 -0.954 -5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.689 1.250 -6.555 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.034 -0.466 -6.639 1.00 0.00 H new ATOM 130 N ARG A 10 0.239 -0.464 -5.538 1.00 0.00 N ATOM 131 CA ARG A 10 -0.907 -1.112 -4.932 1.00 0.00 C ATOM 132 C ARG A 10 -0.449 -2.349 -4.180 1.00 0.00 C ATOM 133 O ARG A 10 0.467 -3.042 -4.623 1.00 0.00 O ATOM 134 CB ARG A 10 -1.946 -1.498 -5.990 1.00 0.00 C ATOM 135 CG ARG A 10 -2.560 -0.319 -6.730 1.00 0.00 C ATOM 136 CD ARG A 10 -1.602 0.286 -7.749 1.00 0.00 C ATOM 137 NE ARG A 10 -2.170 1.468 -8.393 1.00 0.00 N ATOM 138 CZ ARG A 10 -1.454 2.388 -9.035 1.00 0.00 C ATOM 139 NH1 ARG A 10 -0.137 2.256 -9.144 1.00 0.00 N ATOM 140 NH2 ARG A 10 -2.057 3.439 -9.571 1.00 0.00 N ATOM 0 H ARG A 10 0.517 -0.859 -6.436 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.375 -0.412 -4.239 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.477 -2.162 -6.716 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.744 -2.064 -5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.468 -0.644 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.853 0.446 -6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.668 0.555 -7.255 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.359 -0.459 -8.506 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.181 1.596 -8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.330 1.447 -8.735 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.407 2.964 -9.637 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.069 3.542 -9.491 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.510 4.145 -10.063 1.00 0.00 H new ATOM 154 N CYS A 11 -1.066 -2.619 -3.047 1.00 0.00 N ATOM 155 CA CYS A 11 -0.666 -3.748 -2.226 1.00 0.00 C ATOM 156 C CYS A 11 -1.849 -4.674 -1.956 1.00 0.00 C ATOM 157 O CYS A 11 -3.004 -4.243 -1.986 1.00 0.00 O ATOM 158 CB CYS A 11 -0.062 -3.250 -0.908 1.00 0.00 C ATOM 159 SG CYS A 11 -1.144 -2.142 0.054 1.00 0.00 S ATOM 0 H CYS A 11 -1.844 -2.075 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 11 0.089 -4.318 -2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.192 -4.112 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.870 -2.727 -1.125 1.00 0.00 H new ATOM 164 N PRO A 12 -1.577 -5.976 -1.741 1.00 0.00 N ATOM 165 CA PRO A 12 -2.603 -6.932 -1.318 1.00 0.00 C ATOM 166 C PRO A 12 -3.041 -6.655 0.111 1.00 0.00 C ATOM 167 O PRO A 12 -2.261 -6.131 0.908 1.00 0.00 O ATOM 168 CB PRO A 12 -1.891 -8.288 -1.407 1.00 0.00 C ATOM 169 CG PRO A 12 -0.445 -7.966 -1.255 1.00 0.00 C ATOM 170 CD PRO A 12 -0.257 -6.621 -1.902 1.00 0.00 C ATOM 0 HA PRO A 12 -3.505 -6.882 -1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.230 -8.966 -0.624 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.090 -8.778 -2.360 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.159 -7.938 -0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.177 -8.722 -1.735 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.532 -6.048 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.019 -6.715 -2.952 1.00 0.00 H new ATOM 178 N ASN A 13 -4.285 -7.008 0.420 1.00 0.00 N ATOM 179 CA ASN A 13 -4.861 -6.782 1.742 1.00 0.00 C ATOM 180 C ASN A 13 -3.922 -7.307 2.827 1.00 0.00 C ATOM 181 O ASN A 13 -3.670 -8.508 2.902 1.00 0.00 O ATOM 182 CB ASN A 13 -6.218 -7.489 1.842 1.00 0.00 C ATOM 183 CG ASN A 13 -7.036 -7.051 3.047 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.496 -6.611 4.061 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.349 -7.179 2.950 1.00 0.00 N ATOM 0 H ASN A 13 -4.922 -7.458 -0.238 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.000 -5.711 1.888 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.789 -7.295 0.934 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.056 -8.566 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.947 -6.909 3.731 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.764 -7.548 2.094 1.00 0.00 H new ATOM 192 N PRO A 14 -3.402 -6.408 3.685 1.00 0.00 N ATOM 193 CA PRO A 14 -2.357 -6.733 4.666 1.00 0.00 C ATOM 194 C PRO A 14 -2.691 -7.926 5.558 1.00 0.00 C ATOM 195 O PRO A 14 -1.791 -8.565 6.104 1.00 0.00 O ATOM 196 CB PRO A 14 -2.223 -5.454 5.508 1.00 0.00 C ATOM 197 CG PRO A 14 -3.406 -4.619 5.164 1.00 0.00 C ATOM 198 CD PRO A 14 -3.783 -4.990 3.761 1.00 0.00 C ATOM 0 HA PRO A 14 -1.438 -7.029 4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.204 -5.686 6.573 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.295 -4.930 5.280 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.230 -4.808 5.852 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.168 -3.558 5.236 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.848 -4.847 3.577 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.249 -4.388 3.026 1.00 0.00 H new ATOM 206 N ARG A 15 -3.974 -8.240 5.699 1.00 0.00 N ATOM 207 CA ARG A 15 -4.386 -9.379 6.512 1.00 0.00 C ATOM 208 C ARG A 15 -3.936 -10.710 5.901 1.00 0.00 C ATOM 209 O ARG A 15 -3.954 -11.738 6.575 1.00 0.00 O ATOM 210 CB ARG A 15 -5.905 -9.367 6.776 1.00 0.00 C ATOM 211 CG ARG A 15 -6.800 -9.299 5.541 1.00 0.00 C ATOM 212 CD ARG A 15 -6.873 -10.623 4.793 1.00 0.00 C ATOM 213 NE ARG A 15 -7.413 -11.695 5.626 1.00 0.00 N ATOM 214 CZ ARG A 15 -7.422 -12.977 5.270 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.952 -13.342 4.084 1.00 0.00 N ATOM 216 NH2 ARG A 15 -7.919 -13.892 6.090 1.00 0.00 N ATOM 0 H ARG A 15 -4.741 -7.727 5.265 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.884 -9.281 7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.163 -10.265 7.338 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.136 -8.514 7.414 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.804 -9.001 5.842 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.426 -8.527 4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.496 -10.504 3.907 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.877 -10.899 4.448 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.806 -11.446 6.534 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.583 -12.639 3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.960 -14.325 3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.296 -13.614 6.996 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.925 -14.874 5.815 1.00 0.00 H new ATOM 230 N GLU A 16 -3.529 -10.695 4.632 1.00 0.00 N ATOM 231 CA GLU A 16 -3.034 -11.911 3.984 1.00 0.00 C ATOM 232 C GLU A 16 -1.519 -11.847 3.787 1.00 0.00 C ATOM 233 O GLU A 16 -0.936 -12.690 3.102 1.00 0.00 O ATOM 234 CB GLU A 16 -3.736 -12.154 2.638 1.00 0.00 C ATOM 235 CG GLU A 16 -3.357 -11.175 1.542 1.00 0.00 C ATOM 236 CD GLU A 16 -4.006 -11.505 0.215 1.00 0.00 C ATOM 237 OE1 GLU A 16 -3.422 -12.287 -0.564 1.00 0.00 O ATOM 238 OE2 GLU A 16 -5.107 -10.984 -0.056 1.00 0.00 O ATOM 0 H GLU A 16 -3.531 -9.866 4.038 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.264 -12.749 4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.506 -13.164 2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.814 -12.107 2.792 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.647 -10.168 1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.274 -11.172 1.421 1.00 0.00 H new ATOM 245 N GLY A 17 -0.884 -10.856 4.396 1.00 0.00 N ATOM 246 CA GLY A 17 0.553 -10.720 4.276 1.00 0.00 C ATOM 247 C GLY A 17 0.953 -9.708 3.218 1.00 0.00 C ATOM 248 O GLY A 17 0.884 -9.991 2.022 1.00 0.00 O ATOM 0 H GLY A 17 -1.337 -10.145 4.970 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.968 -10.419 5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.988 -11.689 4.030 1.00 0.00 H new ATOM 252 N ASP A 18 1.365 -8.525 3.653 1.00 0.00 N ATOM 253 CA ASP A 18 1.789 -7.482 2.731 1.00 0.00 C ATOM 254 C ASP A 18 3.309 -7.399 2.682 1.00 0.00 C ATOM 255 O ASP A 18 3.997 -7.669 3.669 1.00 0.00 O ATOM 256 CB ASP A 18 1.219 -6.115 3.137 1.00 0.00 C ATOM 257 CG ASP A 18 1.904 -5.531 4.358 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.453 -5.803 5.490 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.900 -4.792 4.187 1.00 0.00 O ATOM 0 H ASP A 18 1.414 -8.264 4.638 1.00 0.00 H new ATOM 0 HA ASP A 18 1.407 -7.742 1.744 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.321 -5.422 2.302 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.153 -6.216 3.338 1.00 0.00 H new ATOM 264 N TRP A 19 3.828 -7.045 1.518 1.00 0.00 N ATOM 265 CA TRP A 19 5.255 -6.810 1.347 1.00 0.00 C ATOM 266 C TRP A 19 5.481 -5.315 1.174 1.00 0.00 C ATOM 267 O TRP A 19 6.407 -4.885 0.499 1.00 0.00 O ATOM 268 CB TRP A 19 5.767 -7.559 0.111 1.00 0.00 C ATOM 269 CG TRP A 19 5.124 -8.901 -0.072 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.217 -9.972 0.765 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.280 -9.313 -1.158 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.487 -11.021 0.274 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.903 -10.645 -0.906 1.00 0.00 C ATOM 274 CE3 TRP A 19 3.804 -8.689 -2.317 1.00 0.00 C ATOM 275 CZ2 TRP A 19 3.077 -11.363 -1.765 1.00 0.00 C ATOM 276 CZ3 TRP A 19 2.984 -9.405 -3.170 1.00 0.00 C ATOM 277 CH2 TRP A 19 2.628 -10.728 -2.888 1.00 0.00 C ATOM 0 H TRP A 19 3.278 -6.913 0.669 1.00 0.00 H new ATOM 0 HA TRP A 19 5.797 -7.172 2.221 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.585 -6.952 -0.776 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.846 -7.688 0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 19 5.785 -9.991 1.684 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.393 -11.935 0.716 1.00 0.00 H new ATOM 0 HE3 TRP A 19 4.072 -7.667 -2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.801 -12.385 -1.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 2.612 -8.935 -4.069 1.00 0.00 H new ATOM 0 HH2 TRP A 19 1.984 -11.259 -3.573 1.00 0.00 H new ATOM 288 N CYS A 20 4.623 -4.537 1.808 1.00 0.00 N ATOM 289 CA CYS A 20 4.542 -3.098 1.582 1.00 0.00 C ATOM 290 C CYS A 20 5.679 -2.320 2.219 1.00 0.00 C ATOM 291 O CYS A 20 5.935 -1.195 1.803 1.00 0.00 O ATOM 292 CB CYS A 20 3.223 -2.534 2.095 1.00 0.00 C ATOM 293 SG CYS A 20 2.321 -1.558 0.856 1.00 0.00 S ATOM 0 H CYS A 20 3.957 -4.884 2.499 1.00 0.00 H new ATOM 0 HA CYS A 20 4.615 -2.975 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.590 -3.357 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.419 -1.909 2.966 1.00 0.00 H new ATOM 298 N CYS A 21 6.471 -2.994 3.044 1.00 0.00 N ATOM 299 CA CYS A 21 7.070 -2.499 4.319 1.00 0.00 C ATOM 300 C CYS A 21 7.138 -0.966 4.545 1.00 0.00 C ATOM 301 O CYS A 21 8.050 -0.467 5.208 1.00 0.00 O ATOM 302 CB CYS A 21 8.489 -3.047 4.399 1.00 0.00 C ATOM 303 SG CYS A 21 8.692 -4.682 3.621 1.00 0.00 S ATOM 0 H CYS A 21 6.740 -3.958 2.848 1.00 0.00 H new ATOM 0 HA CYS A 21 6.390 -2.851 5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.168 -2.341 3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.784 -3.114 5.446 1.00 0.00 H new ATOM 308 N HIS A 22 6.184 -0.238 3.994 1.00 0.00 N ATOM 309 CA HIS A 22 5.882 1.122 4.404 1.00 0.00 C ATOM 310 C HIS A 22 4.597 1.073 5.224 1.00 0.00 C ATOM 311 O HIS A 22 4.632 0.918 6.443 1.00 0.00 O ATOM 312 CB HIS A 22 5.691 2.054 3.199 1.00 0.00 C ATOM 313 CG HIS A 22 6.877 2.185 2.295 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.024 1.448 1.137 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.934 3.026 2.338 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.118 1.833 0.511 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.688 2.787 1.217 1.00 0.00 N ATOM 0 H HIS A 22 5.589 -0.579 3.239 1.00 0.00 H new ATOM 0 HA HIS A 22 6.715 1.519 4.985 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.846 1.693 2.612 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.424 3.045 3.566 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.386 0.720 0.816 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.146 3.751 3.110 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.485 1.434 -0.423 1.00 0.00 H new ATOM 326 N LYS A 23 3.460 1.188 4.540 1.00 0.00 N ATOM 327 CA LYS A 23 2.173 0.866 5.126 1.00 0.00 C ATOM 328 C LYS A 23 1.189 0.495 4.026 1.00 0.00 C ATOM 329 O LYS A 23 0.936 1.293 3.122 1.00 0.00 O ATOM 330 CB LYS A 23 1.627 2.044 5.933 1.00 0.00 C ATOM 331 CG LYS A 23 0.443 1.676 6.815 1.00 0.00 C ATOM 332 CD LYS A 23 -0.028 2.851 7.655 1.00 0.00 C ATOM 333 CE LYS A 23 -0.939 2.404 8.795 1.00 0.00 C ATOM 334 NZ LYS A 23 -2.066 1.555 8.322 1.00 0.00 N ATOM 0 H LYS A 23 3.411 1.505 3.572 1.00 0.00 H new ATOM 0 HA LYS A 23 2.304 0.021 5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.424 2.447 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.327 2.837 5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.378 1.324 6.191 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.722 0.851 7.470 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.836 3.375 8.064 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.560 3.561 7.021 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.353 1.850 9.528 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.338 3.282 9.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.921 1.776 8.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.243 1.743 7.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.822 0.552 8.449 1.00 0.00 H new ATOM 348 N CYS A 24 0.653 -0.714 4.087 1.00 0.00 N ATOM 349 CA CYS A 24 -0.388 -1.119 3.159 1.00 0.00 C ATOM 350 C CYS A 24 -1.713 -0.618 3.693 1.00 0.00 C ATOM 351 O CYS A 24 -2.350 -1.254 4.535 1.00 0.00 O ATOM 352 CB CYS A 24 -0.416 -2.637 2.979 1.00 0.00 C ATOM 353 SG CYS A 24 -1.598 -3.218 1.717 1.00 0.00 S ATOM 0 H CYS A 24 0.920 -1.427 4.765 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.190 -0.689 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.583 -2.978 2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.664 -3.100 3.934 1.00 0.00 H new ATOM 358 N VAL A 25 -2.102 0.545 3.220 1.00 0.00 N ATOM 359 CA VAL A 25 -3.205 1.266 3.798 1.00 0.00 C ATOM 360 C VAL A 25 -4.346 1.389 2.786 1.00 0.00 C ATOM 361 O VAL A 25 -4.112 1.613 1.595 1.00 0.00 O ATOM 362 CB VAL A 25 -2.711 2.651 4.280 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.408 3.571 3.120 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.680 3.294 5.246 1.00 0.00 C ATOM 0 H VAL A 25 -1.662 1.013 2.427 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.595 0.723 4.659 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.779 2.480 4.820 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.064 4.533 3.499 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.631 3.128 2.497 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.310 3.717 2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.293 4.264 5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.645 3.429 4.758 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.802 2.654 6.120 1.00 0.00 H new ATOM 374 N PRO A 26 -5.592 1.182 3.241 1.00 0.00 N ATOM 375 CA PRO A 26 -6.770 1.247 2.377 1.00 0.00 C ATOM 376 C PRO A 26 -6.947 2.611 1.718 1.00 0.00 C ATOM 377 O PRO A 26 -6.947 3.651 2.380 1.00 0.00 O ATOM 378 CB PRO A 26 -7.942 0.949 3.319 1.00 0.00 C ATOM 379 CG PRO A 26 -7.414 1.177 4.689 1.00 0.00 C ATOM 380 CD PRO A 26 -5.951 0.850 4.628 1.00 0.00 C ATOM 0 HA PRO A 26 -6.690 0.544 1.548 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.789 1.602 3.111 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.292 -0.076 3.198 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.570 2.210 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.925 0.544 5.415 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.377 1.437 5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.763 -0.200 4.853 1.00 0.00 H new ATOM 388 N GLU A 27 -7.086 2.580 0.406 1.00 0.00 N ATOM 389 CA GLU A 27 -7.342 3.764 -0.394 1.00 0.00 C ATOM 390 C GLU A 27 -8.606 3.538 -1.214 1.00 0.00 C ATOM 391 O GLU A 27 -8.550 2.983 -2.313 1.00 0.00 O ATOM 392 CB GLU A 27 -6.159 4.045 -1.322 1.00 0.00 C ATOM 393 CG GLU A 27 -4.949 4.633 -0.627 1.00 0.00 C ATOM 394 CD GLU A 27 -5.111 6.100 -0.304 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.794 6.429 0.682 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.545 6.936 -1.043 1.00 0.00 O ATOM 0 H GLU A 27 -7.024 1.722 -0.141 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.475 4.625 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.867 3.116 -1.811 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.482 4.730 -2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.762 4.082 0.295 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.072 4.500 -1.261 1.00 0.00 H new ATOM 403 N GLY A 28 -9.746 3.928 -0.666 1.00 0.00 N ATOM 404 CA GLY A 28 -11.002 3.697 -1.347 1.00 0.00 C ATOM 405 C GLY A 28 -11.419 2.244 -1.269 1.00 0.00 C ATOM 406 O GLY A 28 -11.732 1.742 -0.193 1.00 0.00 O ATOM 0 H GLY A 28 -9.824 4.399 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.777 4.323 -0.904 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.910 3.994 -2.392 1.00 0.00 H new ATOM 410 N LYS A 29 -11.401 1.560 -2.406 1.00 0.00 N ATOM 411 CA LYS A 29 -11.791 0.157 -2.459 1.00 0.00 C ATOM 412 C LYS A 29 -10.577 -0.739 -2.663 1.00 0.00 C ATOM 413 O LYS A 29 -10.707 -1.954 -2.811 1.00 0.00 O ATOM 414 CB LYS A 29 -12.799 -0.075 -3.585 1.00 0.00 C ATOM 415 CG LYS A 29 -12.292 0.345 -4.951 1.00 0.00 C ATOM 416 CD LYS A 29 -13.271 -0.003 -6.061 1.00 0.00 C ATOM 417 CE LYS A 29 -13.209 -1.476 -6.460 1.00 0.00 C ATOM 418 NZ LYS A 29 -13.859 -2.375 -5.468 1.00 0.00 N ATOM 0 H LYS A 29 -11.120 1.954 -3.304 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.255 -0.097 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.062 -1.132 -3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.713 0.475 -3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.110 1.420 -4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.336 -0.141 -5.147 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.283 0.239 -5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.059 0.615 -6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.691 -1.605 -7.429 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.166 -1.770 -6.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.386 -3.119 -5.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.132 -2.811 -4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.514 -1.824 -4.877 1.00 0.00 H new ATOM 432 N ARG A 30 -9.401 -0.136 -2.684 1.00 0.00 N ATOM 433 CA ARG A 30 -8.170 -0.874 -2.889 1.00 0.00 C ATOM 434 C ARG A 30 -7.189 -0.577 -1.769 1.00 0.00 C ATOM 435 O ARG A 30 -7.496 0.179 -0.848 1.00 0.00 O ATOM 436 CB ARG A 30 -7.551 -0.496 -4.232 1.00 0.00 C ATOM 437 CG ARG A 30 -8.426 -0.829 -5.426 1.00 0.00 C ATOM 438 CD ARG A 30 -7.813 -0.329 -6.733 1.00 0.00 C ATOM 439 NE ARG A 30 -8.618 -0.693 -7.898 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.120 -1.258 -8.998 1.00 0.00 C ATOM 441 NH1 ARG A 30 -6.831 -1.573 -9.065 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.914 -1.518 -10.026 1.00 0.00 N ATOM 0 H ARG A 30 -9.274 0.869 -2.561 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.397 -1.940 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.339 0.573 -4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.596 -1.010 -4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.571 -1.908 -5.481 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.411 -0.382 -5.291 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.708 0.755 -6.691 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.811 -0.742 -6.843 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.620 -0.503 -7.867 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.218 -1.383 -8.273 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.455 -2.005 -9.909 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.906 -1.286 -9.976 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.533 -1.950 -10.868 1.00 0.00 H new ATOM 456 N PHE A 31 -6.017 -1.179 -1.849 1.00 0.00 N ATOM 457 CA PHE A 31 -4.959 -0.931 -0.883 1.00 0.00 C ATOM 458 C PHE A 31 -3.729 -0.396 -1.594 1.00 0.00 C ATOM 459 O PHE A 31 -3.386 -0.854 -2.688 1.00 0.00 O ATOM 460 CB PHE A 31 -4.609 -2.204 -0.112 1.00 0.00 C ATOM 461 CG PHE A 31 -5.727 -2.720 0.748 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.670 -3.593 0.233 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.834 -2.327 2.072 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.699 -4.067 1.022 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.862 -2.797 2.866 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.795 -3.667 2.341 1.00 0.00 C ATOM 0 H PHE A 31 -5.771 -1.848 -2.578 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.314 -0.190 -0.167 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.322 -2.980 -0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.740 -2.009 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.600 -3.907 -0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.106 -1.646 2.488 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.427 -4.749 0.609 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.935 -2.484 3.897 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.600 -4.035 2.960 1.00 0.00 H new ATOM 476 N TYR A 32 -3.074 0.570 -0.980 1.00 0.00 N ATOM 477 CA TYR A 32 -1.920 1.210 -1.582 1.00 0.00 C ATOM 478 C TYR A 32 -0.777 1.290 -0.600 1.00 0.00 C ATOM 479 O TYR A 32 -0.976 1.314 0.614 1.00 0.00 O ATOM 480 CB TYR A 32 -2.263 2.615 -2.067 1.00 0.00 C ATOM 481 CG TYR A 32 -2.878 2.667 -3.445 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.172 2.221 -3.673 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.163 3.177 -4.518 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.733 2.275 -4.929 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.716 3.236 -5.778 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.002 2.783 -5.981 1.00 0.00 C ATOM 487 OH TYR A 32 -4.550 2.831 -7.242 1.00 0.00 O ATOM 0 H TYR A 32 -3.323 0.931 -0.059 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.620 0.602 -2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.952 3.073 -1.357 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.355 3.219 -2.065 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.749 1.825 -2.851 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.156 3.534 -4.363 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.741 1.921 -5.089 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.145 3.635 -6.603 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.166 3.585 -7.737 1.00 0.00 H new ATOM 497 N CYS A 33 0.418 1.349 -1.141 1.00 0.00 N ATOM 498 CA CYS A 33 1.607 1.440 -0.336 1.00 0.00 C ATOM 499 C CYS A 33 1.930 2.901 -0.088 1.00 0.00 C ATOM 500 O CYS A 33 2.485 3.583 -0.953 1.00 0.00 O ATOM 501 CB CYS A 33 2.772 0.744 -1.034 1.00 0.00 C ATOM 502 SG CYS A 33 3.735 -0.328 0.070 1.00 0.00 S ATOM 0 H CYS A 33 0.590 1.335 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 33 1.439 0.943 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.387 0.149 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.432 1.498 -1.463 1.00 0.00 H new ATOM 507 N ARG A 34 1.556 3.380 1.084 1.00 0.00 N ATOM 508 CA ARG A 34 1.754 4.775 1.443 1.00 0.00 C ATOM 509 C ARG A 34 2.817 4.882 2.517 1.00 0.00 C ATOM 510 O ARG A 34 3.133 3.899 3.186 1.00 0.00 O ATOM 511 CB ARG A 34 0.455 5.397 1.960 1.00 0.00 C ATOM 512 CG ARG A 34 -0.677 5.460 0.948 1.00 0.00 C ATOM 513 CD ARG A 34 -0.343 6.343 -0.246 1.00 0.00 C ATOM 514 NE ARG A 34 -1.523 6.595 -1.080 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.477 7.089 -2.314 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.313 7.383 -2.877 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.608 7.302 -2.973 1.00 0.00 N ATOM 0 H ARG A 34 1.110 2.819 1.810 1.00 0.00 H new ATOM 0 HA ARG A 34 2.070 5.314 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.117 4.827 2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.668 6.408 2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.904 4.453 0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.575 5.838 1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.064 7.291 0.105 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.432 5.866 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.439 6.377 -0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.555 7.231 -2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.286 7.762 -3.824 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.503 7.087 -2.533 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.583 7.681 -3.920 1.00 0.00 H new ATOM 531 N ASP A 35 3.371 6.070 2.669 1.00 0.00 N ATOM 532 CA ASP A 35 4.359 6.319 3.702 1.00 0.00 C ATOM 533 C ASP A 35 3.712 7.060 4.861 1.00 0.00 C ATOM 534 O ASP A 35 3.687 8.292 4.899 1.00 0.00 O ATOM 535 CB ASP A 35 5.533 7.123 3.141 1.00 0.00 C ATOM 536 CG ASP A 35 6.622 7.353 4.169 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.410 6.419 4.427 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.711 8.474 4.714 1.00 0.00 O ATOM 0 H ASP A 35 3.153 6.880 2.089 1.00 0.00 H new ATOM 0 HA ASP A 35 4.744 5.364 4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.953 6.597 2.283 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.170 8.085 2.779 1.00 0.00 H new ATOM 543 N GLN A 36 3.167 6.299 5.789 1.00 0.00 N ATOM 544 CA GLN A 36 2.525 6.862 6.958 1.00 0.00 C ATOM 545 C GLN A 36 3.394 6.634 8.184 1.00 0.00 C ATOM 546 O GLN A 36 4.039 7.601 8.645 1.00 0.00 O ATOM 547 CB GLN A 36 1.131 6.256 7.164 1.00 0.00 C ATOM 548 CG GLN A 36 0.139 6.576 6.049 1.00 0.00 C ATOM 549 CD GLN A 36 -0.212 8.056 5.963 1.00 0.00 C ATOM 550 OE1 GLN A 36 0.601 8.926 6.278 1.00 0.00 O ATOM 551 NE2 GLN A 36 -1.433 8.352 5.539 1.00 0.00 N ATOM 552 OXT GLN A 36 3.459 5.482 8.662 1.00 0.00 O ATOM 0 H GLN A 36 3.157 5.280 5.754 1.00 0.00 H new ATOM 0 HA GLN A 36 2.403 7.934 6.805 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.227 5.174 7.250 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.726 6.617 8.110 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.557 6.253 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.774 6.002 6.208 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.080 7.605 5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.725 9.327 5.465 1.00 0.00 H new