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= -1.41 K(o=-1.4,f=-10!) USER MOD Single : A 22 HIS : no HE2:sc= -2.65! C(o=-2.7!,f=-4.1!) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc=-0.00469 (180deg=-0.0159) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= -0.0144 (180deg=-0.123) USER MOD Single : A 32 TYR OH : rot 150:sc= 0.354 USER MOD Single : A 36 GLN : amide:sc= -0.138 K(o=-0.14,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 10.150 -5.600 -1.142 1.00 0.00 N ATOM 46 CA CYS A 4 9.142 -4.674 -0.669 1.00 0.00 C ATOM 47 C CYS A 4 8.565 -3.897 -1.846 1.00 0.00 C ATOM 48 O CYS A 4 9.269 -3.590 -2.807 1.00 0.00 O ATOM 49 CB CYS A 4 9.719 -3.714 0.379 1.00 0.00 C ATOM 50 SG CYS A 4 10.461 -4.546 1.825 1.00 0.00 S ATOM 0 HA CYS A 4 8.345 -5.244 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.476 -3.089 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.926 -3.050 0.723 1.00 0.00 H new ATOM 55 N ILE A 5 7.280 -3.606 -1.771 1.00 0.00 N ATOM 56 CA ILE A 5 6.579 -2.896 -2.823 1.00 0.00 C ATOM 57 C ILE A 5 6.836 -1.403 -2.678 1.00 0.00 C ATOM 58 O ILE A 5 6.757 -0.858 -1.575 1.00 0.00 O ATOM 59 CB ILE A 5 5.057 -3.178 -2.759 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.774 -4.680 -2.878 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.330 -2.427 -3.856 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.318 -5.045 -2.647 1.00 0.00 C ATOM 0 H ILE A 5 6.692 -3.856 -0.976 1.00 0.00 H new ATOM 0 HA ILE A 5 6.949 -3.242 -3.788 1.00 0.00 H new ATOM 0 HB ILE A 5 4.692 -2.831 -1.792 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.072 -5.020 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.393 -5.216 -2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.262 -2.637 -3.795 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.496 -1.356 -3.736 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.708 -2.746 -4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.193 -6.123 -2.747 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.020 -4.737 -1.645 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.694 -4.538 -3.383 1.00 0.00 H new ATOM 74 N GLU A 6 7.158 -0.752 -3.785 1.00 0.00 N ATOM 75 CA GLU A 6 7.533 0.651 -3.764 1.00 0.00 C ATOM 76 C GLU A 6 6.341 1.547 -3.448 1.00 0.00 C ATOM 77 O GLU A 6 5.180 1.175 -3.637 1.00 0.00 O ATOM 78 CB GLU A 6 8.196 1.073 -5.079 1.00 0.00 C ATOM 79 CG GLU A 6 7.426 0.702 -6.325 1.00 0.00 C ATOM 80 CD GLU A 6 7.751 -0.694 -6.820 1.00 0.00 C ATOM 81 OE1 GLU A 6 7.158 -1.667 -6.313 1.00 0.00 O ATOM 82 OE2 GLU A 6 8.612 -0.824 -7.717 1.00 0.00 O ATOM 0 H GLU A 6 7.167 -1.176 -4.713 1.00 0.00 H new ATOM 0 HA GLU A 6 8.263 0.774 -2.964 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.340 2.153 -5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.186 0.620 -5.132 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.358 0.771 -6.121 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.647 1.423 -7.112 1.00 0.00 H new ATOM 89 N LEU A 7 6.660 2.730 -2.955 1.00 0.00 N ATOM 90 CA LEU A 7 5.676 3.671 -2.451 1.00 0.00 C ATOM 91 C LEU A 7 4.794 4.192 -3.579 1.00 0.00 C ATOM 92 O LEU A 7 5.284 4.730 -4.572 1.00 0.00 O ATOM 93 CB LEU A 7 6.418 4.820 -1.758 1.00 0.00 C ATOM 94 CG LEU A 7 5.708 5.496 -0.580 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.516 6.310 -1.044 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.277 4.465 0.447 1.00 0.00 C ATOM 0 H LEU A 7 7.620 3.068 -2.893 1.00 0.00 H new ATOM 0 HA LEU A 7 5.021 3.173 -1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.376 4.440 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.635 5.583 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 7 6.418 6.179 -0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.036 6.775 -0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.851 7.084 -1.735 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.803 5.657 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.775 4.965 1.275 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.593 3.754 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.153 3.935 0.820 1.00 0.00 H new ATOM 108 N GLY A 8 3.492 4.016 -3.421 1.00 0.00 N ATOM 109 CA GLY A 8 2.547 4.483 -4.417 1.00 0.00 C ATOM 110 C GLY A 8 1.912 3.347 -5.192 1.00 0.00 C ATOM 111 O GLY A 8 0.966 3.558 -5.951 1.00 0.00 O ATOM 0 H GLY A 8 3.069 3.555 -2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.766 5.066 -3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.056 5.152 -5.111 1.00 0.00 H new ATOM 115 N GLU A 9 2.430 2.144 -5.005 1.00 0.00 N ATOM 116 CA GLU A 9 1.911 0.969 -5.688 1.00 0.00 C ATOM 117 C GLU A 9 0.719 0.384 -4.944 1.00 0.00 C ATOM 118 O GLU A 9 0.414 0.785 -3.821 1.00 0.00 O ATOM 119 CB GLU A 9 3.006 -0.079 -5.807 1.00 0.00 C ATOM 120 CG GLU A 9 4.076 0.265 -6.820 1.00 0.00 C ATOM 121 CD GLU A 9 3.585 0.158 -8.246 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.411 -0.980 -8.734 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.377 1.205 -8.889 1.00 0.00 O ATOM 0 H GLU A 9 3.215 1.954 -4.382 1.00 0.00 H new ATOM 0 HA GLU A 9 1.579 1.269 -6.682 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.473 -0.215 -4.832 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.554 -1.033 -6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.431 1.279 -6.637 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.928 -0.401 -6.683 1.00 0.00 H new ATOM 130 N ARG A 10 0.061 -0.571 -5.583 1.00 0.00 N ATOM 131 CA ARG A 10 -1.100 -1.226 -5.008 1.00 0.00 C ATOM 132 C ARG A 10 -0.656 -2.438 -4.210 1.00 0.00 C ATOM 133 O ARG A 10 0.215 -3.190 -4.651 1.00 0.00 O ATOM 134 CB ARG A 10 -2.088 -1.666 -6.100 1.00 0.00 C ATOM 135 CG ARG A 10 -2.659 -0.530 -6.940 1.00 0.00 C ATOM 136 CD ARG A 10 -1.636 0.029 -7.919 1.00 0.00 C ATOM 137 NE ARG A 10 -2.122 1.225 -8.603 1.00 0.00 N ATOM 138 CZ ARG A 10 -1.430 1.880 -9.535 1.00 0.00 C ATOM 139 NH1 ARG A 10 -0.242 1.429 -9.921 1.00 0.00 N ATOM 140 NH2 ARG A 10 -1.929 2.980 -10.085 1.00 0.00 N ATOM 0 H ARG A 10 0.316 -0.911 -6.510 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.605 -0.514 -4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.586 -2.372 -6.762 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.913 -2.202 -5.630 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.529 -0.889 -7.491 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.005 0.268 -6.283 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.716 0.267 -7.384 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.388 -0.734 -8.657 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.045 1.580 -8.353 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.142 0.581 -9.504 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.287 1.931 -10.634 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.844 3.326 -9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.398 3.480 -10.798 1.00 0.00 H new ATOM 154 N CYS A 11 -1.248 -2.633 -3.049 1.00 0.00 N ATOM 155 CA CYS A 11 -0.890 -3.754 -2.202 1.00 0.00 C ATOM 156 C CYS A 11 -2.113 -4.588 -1.863 1.00 0.00 C ATOM 157 O CYS A 11 -3.228 -4.073 -1.819 1.00 0.00 O ATOM 158 CB CYS A 11 -0.221 -3.259 -0.915 1.00 0.00 C ATOM 159 SG CYS A 11 -1.182 -2.020 0.029 1.00 0.00 S ATOM 0 H CYS A 11 -1.979 -2.031 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.185 -4.380 -2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.029 -4.116 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.748 -2.829 -1.169 1.00 0.00 H new ATOM 164 N PRO A 12 -1.928 -5.900 -1.668 1.00 0.00 N ATOM 165 CA PRO A 12 -2.980 -6.762 -1.139 1.00 0.00 C ATOM 166 C PRO A 12 -3.214 -6.459 0.335 1.00 0.00 C ATOM 167 O PRO A 12 -2.292 -6.019 1.026 1.00 0.00 O ATOM 168 CB PRO A 12 -2.413 -8.175 -1.322 1.00 0.00 C ATOM 169 CG PRO A 12 -0.933 -7.991 -1.324 1.00 0.00 C ATOM 170 CD PRO A 12 -0.687 -6.647 -1.954 1.00 0.00 C ATOM 0 HA PRO A 12 -3.940 -6.627 -1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.729 -8.836 -0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.758 -8.623 -2.254 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.533 -8.027 -0.311 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.441 -8.783 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.186 -6.156 -1.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.508 -6.733 -3.026 1.00 0.00 H new ATOM 178 N ASN A 13 -4.440 -6.689 0.801 1.00 0.00 N ATOM 179 CA ASN A 13 -4.806 -6.422 2.190 1.00 0.00 C ATOM 180 C ASN A 13 -3.776 -7.046 3.119 1.00 0.00 C ATOM 181 O ASN A 13 -3.497 -8.238 3.023 1.00 0.00 O ATOM 182 CB ASN A 13 -6.207 -6.992 2.477 1.00 0.00 C ATOM 183 CG ASN A 13 -6.735 -6.668 3.870 1.00 0.00 C ATOM 184 OD1 ASN A 13 -5.983 -6.559 4.838 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.045 -6.527 3.985 1.00 0.00 N ATOM 0 H ASN A 13 -5.201 -7.062 0.233 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.826 -5.346 2.361 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.905 -6.603 1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.180 -8.075 2.353 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.458 -6.322 4.895 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.642 -6.623 3.164 1.00 0.00 H new ATOM 192 N PRO A 14 -3.176 -6.228 4.006 1.00 0.00 N ATOM 193 CA PRO A 14 -2.081 -6.646 4.889 1.00 0.00 C ATOM 194 C PRO A 14 -2.383 -7.912 5.686 1.00 0.00 C ATOM 195 O PRO A 14 -1.465 -8.607 6.121 1.00 0.00 O ATOM 196 CB PRO A 14 -1.883 -5.451 5.832 1.00 0.00 C ATOM 197 CG PRO A 14 -3.068 -4.575 5.624 1.00 0.00 C ATOM 198 CD PRO A 14 -3.509 -4.810 4.213 1.00 0.00 C ATOM 0 HA PRO A 14 -1.195 -6.900 4.308 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.815 -5.778 6.870 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.959 -4.920 5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.863 -4.820 6.328 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.812 -3.528 5.784 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.575 -4.621 4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.983 -4.163 3.511 1.00 0.00 H new ATOM 206 N ARG A 15 -3.663 -8.223 5.865 1.00 0.00 N ATOM 207 CA ARG A 15 -4.051 -9.445 6.557 1.00 0.00 C ATOM 208 C ARG A 15 -3.691 -10.677 5.717 1.00 0.00 C ATOM 209 O ARG A 15 -3.582 -11.785 6.239 1.00 0.00 O ATOM 210 CB ARG A 15 -5.547 -9.431 6.891 1.00 0.00 C ATOM 211 CG ARG A 15 -6.465 -9.637 5.692 1.00 0.00 C ATOM 212 CD ARG A 15 -7.940 -9.518 6.077 1.00 0.00 C ATOM 213 NE ARG A 15 -8.266 -10.317 7.258 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.309 -10.078 8.055 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.129 -9.067 7.801 1.00 0.00 N ATOM 216 NH2 ARG A 15 -9.527 -10.846 9.112 1.00 0.00 N ATOM 0 H ARG A 15 -4.443 -7.650 5.543 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.498 -9.497 7.495 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.750 -10.210 7.626 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.792 -8.479 7.361 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.230 -8.901 4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.281 -10.620 5.258 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.181 -8.472 6.269 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.560 -9.839 5.240 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.659 -11.105 7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.964 -8.467 6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.925 -8.889 8.414 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.897 -11.621 9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.325 -10.662 9.720 1.00 0.00 H new ATOM 230 N GLU A 16 -3.501 -10.473 4.414 1.00 0.00 N ATOM 231 CA GLU A 16 -3.055 -11.543 3.523 1.00 0.00 C ATOM 232 C GLU A 16 -1.534 -11.546 3.406 1.00 0.00 C ATOM 233 O GLU A 16 -0.953 -12.456 2.815 1.00 0.00 O ATOM 234 CB GLU A 16 -3.660 -11.400 2.120 1.00 0.00 C ATOM 235 CG GLU A 16 -5.171 -11.481 2.070 1.00 0.00 C ATOM 236 CD GLU A 16 -5.691 -11.533 0.647 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.641 -12.620 0.032 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.159 -10.493 0.139 1.00 0.00 O ATOM 0 H GLU A 16 -3.649 -9.576 3.952 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.395 -12.483 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.347 -10.444 1.700 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.247 -12.180 1.480 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.504 -12.367 2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.597 -10.617 2.580 1.00 0.00 H new ATOM 245 N GLY A 17 -0.896 -10.527 3.968 1.00 0.00 N ATOM 246 CA GLY A 17 0.544 -10.414 3.877 1.00 0.00 C ATOM 247 C GLY A 17 0.975 -9.356 2.882 1.00 0.00 C ATOM 248 O GLY A 17 1.035 -9.615 1.680 1.00 0.00 O ATOM 0 H GLY A 17 -1.353 -9.776 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.950 -10.173 4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.964 -11.377 3.586 1.00 0.00 H new ATOM 252 N ASP A 18 1.263 -8.161 3.372 1.00 0.00 N ATOM 253 CA ASP A 18 1.707 -7.073 2.512 1.00 0.00 C ATOM 254 C ASP A 18 3.228 -7.021 2.474 1.00 0.00 C ATOM 255 O ASP A 18 3.896 -7.376 3.446 1.00 0.00 O ATOM 256 CB ASP A 18 1.161 -5.725 3.000 1.00 0.00 C ATOM 257 CG ASP A 18 1.861 -5.228 4.251 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.477 -5.646 5.365 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.801 -4.414 4.126 1.00 0.00 O ATOM 0 H ASP A 18 1.198 -7.919 4.361 1.00 0.00 H new ATOM 0 HA ASP A 18 1.323 -7.261 1.509 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.272 -4.984 2.208 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.094 -5.821 3.200 1.00 0.00 H new ATOM 264 N TRP A 19 3.772 -6.609 1.342 1.00 0.00 N ATOM 265 CA TRP A 19 5.209 -6.422 1.213 1.00 0.00 C ATOM 266 C TRP A 19 5.513 -4.935 1.068 1.00 0.00 C ATOM 267 O TRP A 19 6.567 -4.549 0.594 1.00 0.00 O ATOM 268 CB TRP A 19 5.740 -7.183 -0.007 1.00 0.00 C ATOM 269 CG TRP A 19 5.111 -8.532 -0.196 1.00 0.00 C ATOM 270 CD1 TRP A 19 4.302 -8.918 -1.225 1.00 0.00 C ATOM 271 CD2 TRP A 19 5.225 -9.667 0.671 1.00 0.00 C ATOM 272 NE1 TRP A 19 3.915 -10.221 -1.059 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.467 -10.706 0.098 1.00 0.00 C ATOM 274 CE3 TRP A 19 5.896 -9.907 1.871 1.00 0.00 C ATOM 275 CZ2 TRP A 19 4.362 -11.965 0.685 1.00 0.00 C ATOM 276 CZ3 TRP A 19 5.791 -11.157 2.455 1.00 0.00 C ATOM 277 CH2 TRP A 19 5.030 -12.171 1.861 1.00 0.00 C ATOM 0 H TRP A 19 3.241 -6.397 0.497 1.00 0.00 H new ATOM 0 HA TRP A 19 5.700 -6.811 2.105 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.569 -6.583 -0.901 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.818 -7.305 0.093 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.009 -8.287 -2.051 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.313 -10.746 -1.694 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.487 -9.131 2.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.775 -12.749 0.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.305 -11.354 3.384 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.969 -13.136 2.341 1.00 0.00 H new ATOM 288 N CYS A 20 4.573 -4.120 1.514 1.00 0.00 N ATOM 289 CA CYS A 20 4.604 -2.657 1.369 1.00 0.00 C ATOM 290 C CYS A 20 5.829 -1.965 1.948 1.00 0.00 C ATOM 291 O CYS A 20 6.049 -0.803 1.623 1.00 0.00 O ATOM 292 CB CYS A 20 3.369 -2.018 1.982 1.00 0.00 C ATOM 293 SG CYS A 20 1.952 -1.928 0.855 1.00 0.00 S ATOM 0 H CYS A 20 3.742 -4.456 2.001 1.00 0.00 H new ATOM 0 HA CYS A 20 4.639 -2.511 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.081 -2.584 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.620 -1.011 2.315 1.00 0.00 H new ATOM 298 N CYS A 21 6.693 -2.709 2.628 1.00 0.00 N ATOM 299 CA CYS A 21 7.411 -2.331 3.881 1.00 0.00 C ATOM 300 C CYS A 21 7.476 -0.827 4.264 1.00 0.00 C ATOM 301 O CYS A 21 8.434 -0.384 4.897 1.00 0.00 O ATOM 302 CB CYS A 21 8.842 -2.850 3.767 1.00 0.00 C ATOM 303 SG CYS A 21 8.969 -4.583 3.207 1.00 0.00 S ATOM 0 H CYS A 21 6.939 -3.649 2.318 1.00 0.00 H new ATOM 0 HA CYS A 21 6.816 -2.778 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.392 -2.215 3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.328 -2.757 4.738 1.00 0.00 H new ATOM 308 N HIS A 22 6.464 -0.066 3.886 1.00 0.00 N ATOM 309 CA HIS A 22 6.149 1.203 4.523 1.00 0.00 C ATOM 310 C HIS A 22 4.852 1.022 5.312 1.00 0.00 C ATOM 311 O HIS A 22 4.891 0.746 6.509 1.00 0.00 O ATOM 312 CB HIS A 22 6.008 2.346 3.511 1.00 0.00 C ATOM 313 CG HIS A 22 7.310 2.899 3.011 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.741 2.762 1.708 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.254 3.640 3.637 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.888 3.396 1.556 1.00 0.00 C ATOM 317 NE2 HIS A 22 9.222 3.934 2.709 1.00 0.00 N ATOM 0 H HIS A 22 5.833 -0.312 3.123 1.00 0.00 H new ATOM 0 HA HIS A 22 6.970 1.481 5.183 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.428 1.991 2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.438 3.153 3.971 1.00 0.00 H new ATOM 0 HD1 HIS A 22 7.249 2.250 0.976 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.247 3.943 4.673 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.456 3.462 0.640 1.00 0.00 H new ATOM 326 N LYS A 23 3.704 1.181 4.648 1.00 0.00 N ATOM 327 CA LYS A 23 2.426 0.777 5.231 1.00 0.00 C ATOM 328 C LYS A 23 1.389 0.515 4.134 1.00 0.00 C ATOM 329 O LYS A 23 1.225 1.328 3.229 1.00 0.00 O ATOM 330 CB LYS A 23 1.925 1.851 6.198 1.00 0.00 C ATOM 331 CG LYS A 23 0.854 1.360 7.162 1.00 0.00 C ATOM 332 CD LYS A 23 0.469 2.436 8.167 1.00 0.00 C ATOM 333 CE LYS A 23 -0.430 1.893 9.274 1.00 0.00 C ATOM 334 NZ LYS A 23 -1.701 1.331 8.747 1.00 0.00 N ATOM 0 H LYS A 23 3.635 1.584 3.713 1.00 0.00 H new ATOM 0 HA LYS A 23 2.575 -0.150 5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.770 2.232 6.772 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.527 2.687 5.623 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.029 1.053 6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.217 0.479 7.692 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.372 2.859 8.608 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.043 3.248 7.650 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.105 1.120 9.826 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.655 2.692 9.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.299 1.022 9.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.202 2.059 8.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.493 0.518 8.133 1.00 0.00 H new ATOM 348 N CYS A 24 0.703 -0.621 4.205 1.00 0.00 N ATOM 349 CA CYS A 24 -0.361 -0.932 3.248 1.00 0.00 C ATOM 350 C CYS A 24 -1.688 -0.418 3.780 1.00 0.00 C ATOM 351 O CYS A 24 -2.255 -0.984 4.716 1.00 0.00 O ATOM 352 CB CYS A 24 -0.438 -2.443 2.991 1.00 0.00 C ATOM 353 SG CYS A 24 -1.696 -2.956 1.763 1.00 0.00 S ATOM 0 H CYS A 24 0.861 -1.341 4.910 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.138 -0.441 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.539 -2.789 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.647 -2.947 3.935 1.00 0.00 H new ATOM 358 N VAL A 25 -2.165 0.668 3.198 1.00 0.00 N ATOM 359 CA VAL A 25 -3.351 1.337 3.698 1.00 0.00 C ATOM 360 C VAL A 25 -4.481 1.304 2.678 1.00 0.00 C ATOM 361 O VAL A 25 -4.248 1.327 1.468 1.00 0.00 O ATOM 362 CB VAL A 25 -3.043 2.795 4.082 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.036 2.837 5.212 1.00 0.00 C ATOM 364 CG2 VAL A 25 -2.538 3.582 2.887 1.00 0.00 C ATOM 0 H VAL A 25 -1.747 1.106 2.377 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.672 0.796 4.588 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.969 3.261 4.420 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.827 3.874 5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.442 2.318 6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.114 2.349 4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.329 4.608 3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.625 3.122 2.508 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.297 3.582 2.104 1.00 0.00 H new ATOM 374 N PRO A 26 -5.728 1.242 3.162 1.00 0.00 N ATOM 375 CA PRO A 26 -6.902 1.206 2.300 1.00 0.00 C ATOM 376 C PRO A 26 -7.196 2.558 1.662 1.00 0.00 C ATOM 377 O PRO A 26 -7.438 3.554 2.349 1.00 0.00 O ATOM 378 CB PRO A 26 -8.031 0.799 3.244 1.00 0.00 C ATOM 379 CG PRO A 26 -7.590 1.243 4.591 1.00 0.00 C ATOM 380 CD PRO A 26 -6.084 1.196 4.591 1.00 0.00 C ATOM 0 HA PRO A 26 -6.768 0.522 1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.971 1.273 2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.197 -0.278 3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.946 2.252 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.997 0.593 5.365 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.658 2.038 5.136 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.713 0.288 5.066 1.00 0.00 H new ATOM 388 N GLU A 27 -7.172 2.577 0.346 1.00 0.00 N ATOM 389 CA GLU A 27 -7.477 3.766 -0.424 1.00 0.00 C ATOM 390 C GLU A 27 -8.742 3.526 -1.236 1.00 0.00 C ATOM 391 O GLU A 27 -8.684 3.290 -2.446 1.00 0.00 O ATOM 392 CB GLU A 27 -6.312 4.109 -1.352 1.00 0.00 C ATOM 393 CG GLU A 27 -5.117 4.721 -0.647 1.00 0.00 C ATOM 394 CD GLU A 27 -5.408 6.105 -0.106 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.504 7.050 -0.915 1.00 0.00 O ATOM 396 OE2 GLU A 27 -5.537 6.259 1.124 1.00 0.00 O ATOM 0 H GLU A 27 -6.939 1.764 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.635 4.605 0.254 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.992 3.202 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.663 4.802 -2.117 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.811 4.071 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.278 4.775 -1.341 1.00 0.00 H new ATOM 403 N GLY A 28 -9.880 3.567 -0.558 1.00 0.00 N ATOM 404 CA GLY A 28 -11.143 3.331 -1.222 1.00 0.00 C ATOM 405 C GLY A 28 -11.299 1.889 -1.662 1.00 0.00 C ATOM 406 O GLY A 28 -11.417 0.984 -0.831 1.00 0.00 O ATOM 0 H GLY A 28 -9.950 3.760 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.960 3.594 -0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.222 3.985 -2.091 1.00 0.00 H new ATOM 410 N LYS A 29 -11.281 1.679 -2.970 1.00 0.00 N ATOM 411 CA LYS A 29 -11.512 0.359 -3.548 1.00 0.00 C ATOM 412 C LYS A 29 -10.347 -0.597 -3.302 1.00 0.00 C ATOM 413 O LYS A 29 -10.551 -1.800 -3.145 1.00 0.00 O ATOM 414 CB LYS A 29 -11.766 0.476 -5.056 1.00 0.00 C ATOM 415 CG LYS A 29 -10.671 1.215 -5.808 1.00 0.00 C ATOM 416 CD LYS A 29 -10.885 1.166 -7.313 1.00 0.00 C ATOM 417 CE LYS A 29 -12.173 1.863 -7.734 1.00 0.00 C ATOM 418 NZ LYS A 29 -12.153 3.316 -7.419 1.00 0.00 N ATOM 0 H LYS A 29 -11.107 2.412 -3.658 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.391 -0.054 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.870 -0.524 -5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.714 0.990 -5.216 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.642 2.254 -5.479 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.703 0.776 -5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.039 1.636 -7.814 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.912 0.127 -7.641 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.325 1.727 -8.805 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.019 1.395 -7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.967 3.780 -7.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.205 3.449 -6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.272 3.737 -7.778 1.00 0.00 H new ATOM 432 N ARG A 30 -9.136 -0.066 -3.259 1.00 0.00 N ATOM 433 CA ARG A 30 -7.944 -0.897 -3.188 1.00 0.00 C ATOM 434 C ARG A 30 -7.059 -0.480 -2.029 1.00 0.00 C ATOM 435 O ARG A 30 -7.385 0.441 -1.286 1.00 0.00 O ATOM 436 CB ARG A 30 -7.157 -0.782 -4.493 1.00 0.00 C ATOM 437 CG ARG A 30 -7.876 -1.352 -5.700 1.00 0.00 C ATOM 438 CD ARG A 30 -7.186 -0.962 -7.004 1.00 0.00 C ATOM 439 NE ARG A 30 -7.848 -1.551 -8.164 1.00 0.00 N ATOM 440 CZ ARG A 30 -7.961 -0.951 -9.348 1.00 0.00 C ATOM 441 NH1 ARG A 30 -7.530 0.295 -9.517 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.536 -1.587 -10.358 1.00 0.00 N ATOM 0 H ARG A 30 -8.952 0.937 -3.272 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.257 -1.930 -3.033 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.933 0.269 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.202 -1.295 -4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.916 -2.438 -5.620 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.906 -0.995 -5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.180 0.124 -7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.146 -1.286 -6.976 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.250 -2.483 -8.061 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.109 0.799 -8.737 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.620 0.747 -10.427 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.891 -2.534 -10.228 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.624 -1.129 -11.265 1.00 0.00 H new ATOM 456 N PHE A 31 -5.945 -1.170 -1.885 1.00 0.00 N ATOM 457 CA PHE A 31 -4.942 -0.831 -0.891 1.00 0.00 C ATOM 458 C PHE A 31 -3.691 -0.333 -1.598 1.00 0.00 C ATOM 459 O PHE A 31 -3.380 -0.776 -2.705 1.00 0.00 O ATOM 460 CB PHE A 31 -4.601 -2.041 -0.016 1.00 0.00 C ATOM 461 CG PHE A 31 -5.726 -2.516 0.863 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.764 -3.273 0.342 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.739 -2.211 2.215 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.793 -3.714 1.153 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.766 -2.650 3.030 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.794 -3.402 2.497 1.00 0.00 C ATOM 0 H PHE A 31 -5.708 -1.983 -2.454 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.340 -0.050 -0.243 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.290 -2.863 -0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.748 -1.789 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.769 -3.521 -0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.937 -1.623 2.637 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.596 -4.303 0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.764 -2.405 4.082 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.598 -3.746 3.131 1.00 0.00 H new ATOM 476 N TYR A 32 -2.986 0.592 -0.970 1.00 0.00 N ATOM 477 CA TYR A 32 -1.793 1.176 -1.559 1.00 0.00 C ATOM 478 C TYR A 32 -0.684 1.285 -0.532 1.00 0.00 C ATOM 479 O TYR A 32 -0.937 1.555 0.644 1.00 0.00 O ATOM 480 CB TYR A 32 -2.090 2.565 -2.130 1.00 0.00 C ATOM 481 CG TYR A 32 -2.733 2.560 -3.496 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.073 2.242 -3.659 1.00 0.00 C ATOM 483 CD2 TYR A 32 -1.997 2.889 -4.625 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.661 2.247 -4.905 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.575 2.897 -5.874 1.00 0.00 C ATOM 486 CZ TYR A 32 -3.908 2.574 -6.012 1.00 0.00 C ATOM 487 OH TYR A 32 -4.486 2.573 -7.261 1.00 0.00 O ATOM 0 H TYR A 32 -3.221 0.957 -0.047 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.471 0.519 -2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.743 3.096 -1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.158 3.128 -2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.666 1.986 -2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.952 3.143 -4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.706 1.996 -5.014 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.987 3.155 -6.742 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.038 3.234 -7.829 1.00 0.00 H new ATOM 497 N CYS A 33 0.541 1.077 -0.980 1.00 0.00 N ATOM 498 CA CYS A 33 1.695 1.228 -0.118 1.00 0.00 C ATOM 499 C CYS A 33 1.994 2.705 0.076 1.00 0.00 C ATOM 500 O CYS A 33 2.515 3.370 -0.822 1.00 0.00 O ATOM 501 CB CYS A 33 2.915 0.519 -0.708 1.00 0.00 C ATOM 502 SG CYS A 33 2.730 -1.286 -0.910 1.00 0.00 S ATOM 0 H CYS A 33 0.761 0.803 -1.938 1.00 0.00 H new ATOM 0 HA CYS A 33 1.472 0.771 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.137 0.958 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.775 0.712 -0.067 1.00 0.00 H new ATOM 507 N ARG A 34 1.637 3.216 1.239 1.00 0.00 N ATOM 508 CA ARG A 34 1.830 4.619 1.561 1.00 0.00 C ATOM 509 C ARG A 34 2.750 4.741 2.763 1.00 0.00 C ATOM 510 O ARG A 34 2.977 3.767 3.480 1.00 0.00 O ATOM 511 CB ARG A 34 0.487 5.290 1.858 1.00 0.00 C ATOM 512 CG ARG A 34 -0.486 5.296 0.688 1.00 0.00 C ATOM 513 CD ARG A 34 0.069 6.054 -0.511 1.00 0.00 C ATOM 514 NE ARG A 34 -0.888 6.121 -1.623 1.00 0.00 N ATOM 515 CZ ARG A 34 -0.669 6.808 -2.746 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.445 7.514 -2.889 1.00 0.00 N ATOM 517 NH2 ARG A 34 -1.577 6.810 -3.717 1.00 0.00 N ATOM 0 H ARG A 34 1.206 2.672 1.987 1.00 0.00 H new ATOM 0 HA ARG A 34 2.283 5.120 0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.019 4.781 2.701 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.670 6.319 2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.709 4.270 0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.426 5.750 1.001 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.338 7.065 -0.205 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.984 5.570 -0.852 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.769 5.614 -1.532 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.137 7.533 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.610 8.038 -3.748 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.445 6.285 -3.605 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.406 7.336 -4.574 1.00 0.00 H new ATOM 531 N ASP A 35 3.288 5.924 2.978 1.00 0.00 N ATOM 532 CA ASP A 35 4.196 6.140 4.087 1.00 0.00 C ATOM 533 C ASP A 35 3.504 6.903 5.199 1.00 0.00 C ATOM 534 O ASP A 35 3.522 8.132 5.236 1.00 0.00 O ATOM 535 CB ASP A 35 5.447 6.887 3.635 1.00 0.00 C ATOM 536 CG ASP A 35 6.437 7.074 4.766 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.077 6.082 5.167 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.579 8.212 5.262 1.00 0.00 O ATOM 0 H ASP A 35 3.114 6.748 2.402 1.00 0.00 H new ATOM 0 HA ASP A 35 4.500 5.164 4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.924 6.337 2.823 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.163 7.861 3.237 1.00 0.00 H new ATOM 543 N GLN A 36 2.876 6.164 6.091 1.00 0.00 N ATOM 544 CA GLN A 36 2.202 6.758 7.231 1.00 0.00 C ATOM 545 C GLN A 36 2.989 6.473 8.500 1.00 0.00 C ATOM 546 O GLN A 36 3.869 7.290 8.846 1.00 0.00 O ATOM 547 CB GLN A 36 0.770 6.225 7.351 1.00 0.00 C ATOM 548 CG GLN A 36 -0.119 6.594 6.170 1.00 0.00 C ATOM 549 CD GLN A 36 -0.328 8.091 6.036 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.344 8.822 7.025 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.489 8.560 4.810 1.00 0.00 N ATOM 552 OXT GLN A 36 2.749 5.427 9.133 1.00 0.00 O ATOM 0 H GLN A 36 2.818 5.147 6.049 1.00 0.00 H new ATOM 0 HA GLN A 36 2.147 7.837 7.085 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.802 5.140 7.446 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.323 6.612 8.267 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.326 6.210 5.252 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.087 6.105 6.283 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.470 7.923 4.014 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.632 9.559 4.661 1.00 0.00 H new