USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 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= -1.53! C(o=-1.5!,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= -2.63! C(o=-2.6!,f=-3.8!) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc=-0.00596 (180deg=-0.182) USER MOD Single : A 29 LYS NZ :NH3+ -126:sc= -0.469 (180deg=-1.97!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0.439 USER MOD Single : A 36 GLN : amide:sc= -0.31! X(o=-0.31!,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 10.923 -4.057 -0.723 1.00 0.00 N ATOM 46 CA CYS A 4 9.490 -4.266 -0.605 1.00 0.00 C ATOM 47 C CYS A 4 8.795 -3.543 -1.759 1.00 0.00 C ATOM 48 O CYS A 4 9.470 -2.933 -2.593 1.00 0.00 O ATOM 49 CB CYS A 4 8.980 -3.765 0.756 1.00 0.00 C ATOM 50 SG CYS A 4 9.819 -4.525 2.192 1.00 0.00 S ATOM 0 HA CYS A 4 9.264 -5.331 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.108 -2.684 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.910 -3.963 0.827 1.00 0.00 H new ATOM 55 N ILE A 5 7.475 -3.624 -1.830 1.00 0.00 N ATOM 56 CA ILE A 5 6.722 -2.940 -2.877 1.00 0.00 C ATOM 57 C ILE A 5 6.912 -1.436 -2.735 1.00 0.00 C ATOM 58 O ILE A 5 6.767 -0.884 -1.642 1.00 0.00 O ATOM 59 CB ILE A 5 5.210 -3.279 -2.826 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.971 -4.788 -2.972 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.468 -2.533 -3.923 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.511 -5.185 -2.841 1.00 0.00 C ATOM 0 H ILE A 5 6.901 -4.156 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 5 7.104 -3.283 -3.839 1.00 0.00 H new ATOM 0 HB ILE A 5 4.831 -2.966 -1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.342 -5.114 -3.943 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.552 -5.315 -2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.407 -2.779 -3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.598 -1.460 -3.785 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.866 -2.825 -4.895 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.416 -6.265 -2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.140 -4.889 -1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.927 -4.686 -3.615 1.00 0.00 H new ATOM 74 N GLU A 6 7.249 -0.781 -3.839 1.00 0.00 N ATOM 75 CA GLU A 6 7.602 0.628 -3.815 1.00 0.00 C ATOM 76 C GLU A 6 6.403 1.503 -3.477 1.00 0.00 C ATOM 77 O GLU A 6 5.246 1.135 -3.701 1.00 0.00 O ATOM 78 CB GLU A 6 8.238 1.064 -5.141 1.00 0.00 C ATOM 79 CG GLU A 6 7.420 0.750 -6.370 1.00 0.00 C ATOM 80 CD GLU A 6 7.650 -0.653 -6.900 1.00 0.00 C ATOM 81 OE1 GLU A 6 6.983 -1.597 -6.426 1.00 0.00 O ATOM 82 OE2 GLU A 6 8.498 -0.818 -7.801 1.00 0.00 O ATOM 0 H GLU A 6 7.285 -1.208 -4.765 1.00 0.00 H new ATOM 0 HA GLU A 6 8.341 0.761 -3.025 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.417 2.139 -5.106 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.211 0.582 -5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.363 0.874 -6.136 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.660 1.470 -7.152 1.00 0.00 H new ATOM 89 N LEU A 7 6.709 2.668 -2.933 1.00 0.00 N ATOM 90 CA LEU A 7 5.710 3.589 -2.423 1.00 0.00 C ATOM 91 C LEU A 7 4.855 4.139 -3.562 1.00 0.00 C ATOM 92 O LEU A 7 5.367 4.761 -4.492 1.00 0.00 O ATOM 93 CB LEU A 7 6.426 4.723 -1.678 1.00 0.00 C ATOM 94 CG LEU A 7 5.674 5.375 -0.511 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.468 6.159 -0.993 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.251 4.326 0.503 1.00 0.00 C ATOM 0 H LEU A 7 7.667 3.004 -2.832 1.00 0.00 H new ATOM 0 HA LEU A 7 5.043 3.068 -1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.370 4.334 -1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.670 5.502 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 7 6.356 6.076 -0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.960 6.607 -0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.794 6.945 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.783 5.489 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.719 4.807 1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.596 3.599 0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.134 3.818 0.891 1.00 0.00 H new ATOM 108 N GLY A 8 3.557 3.896 -3.479 1.00 0.00 N ATOM 109 CA GLY A 8 2.642 4.371 -4.497 1.00 0.00 C ATOM 110 C GLY A 8 1.952 3.244 -5.237 1.00 0.00 C ATOM 111 O GLY A 8 0.950 3.463 -5.918 1.00 0.00 O ATOM 0 H GLY A 8 3.117 3.375 -2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.890 5.010 -4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.188 4.988 -5.211 1.00 0.00 H new ATOM 115 N GLU A 9 2.479 2.037 -5.101 1.00 0.00 N ATOM 116 CA GLU A 9 1.936 0.885 -5.802 1.00 0.00 C ATOM 117 C GLU A 9 0.775 0.261 -5.040 1.00 0.00 C ATOM 118 O GLU A 9 0.550 0.557 -3.866 1.00 0.00 O ATOM 119 CB GLU A 9 3.033 -0.150 -6.016 1.00 0.00 C ATOM 120 CG GLU A 9 4.129 0.317 -6.951 1.00 0.00 C ATOM 121 CD GLU A 9 3.678 0.420 -8.393 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.742 -0.597 -9.113 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.260 1.519 -8.819 1.00 0.00 O ATOM 0 H GLU A 9 3.284 1.830 -4.510 1.00 0.00 H new ATOM 0 HA GLU A 9 1.557 1.225 -6.766 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.473 -0.406 -5.052 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.589 -1.061 -6.416 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.490 1.290 -6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.970 -0.373 -6.888 1.00 0.00 H new ATOM 130 N ARG A 10 0.041 -0.599 -5.731 1.00 0.00 N ATOM 131 CA ARG A 10 -1.097 -1.296 -5.153 1.00 0.00 C ATOM 132 C ARG A 10 -0.615 -2.513 -4.380 1.00 0.00 C ATOM 133 O ARG A 10 0.316 -3.197 -4.807 1.00 0.00 O ATOM 134 CB ARG A 10 -2.075 -1.758 -6.245 1.00 0.00 C ATOM 135 CG ARG A 10 -2.822 -0.649 -6.983 1.00 0.00 C ATOM 136 CD ARG A 10 -1.895 0.227 -7.816 1.00 0.00 C ATOM 137 NE ARG A 10 -1.007 -0.567 -8.665 1.00 0.00 N ATOM 138 CZ ARG A 10 0.222 -0.188 -9.008 1.00 0.00 C ATOM 139 NH1 ARG A 10 0.649 1.034 -8.713 1.00 0.00 N ATOM 140 NH2 ARG A 10 1.009 -1.021 -9.673 1.00 0.00 N ATOM 0 H ARG A 10 0.218 -0.833 -6.708 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.612 -0.604 -4.486 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.521 -2.346 -6.977 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.809 -2.424 -5.791 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.576 -1.094 -7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.350 -0.028 -6.260 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.490 0.895 -8.439 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.298 0.855 -7.154 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.349 -1.462 -9.014 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.035 1.684 -8.223 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.591 1.323 -8.977 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.673 -1.951 -9.921 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.951 -0.732 -9.936 1.00 0.00 H new ATOM 154 N CYS A 11 -1.245 -2.789 -3.255 1.00 0.00 N ATOM 155 CA CYS A 11 -0.885 -3.946 -2.456 1.00 0.00 C ATOM 156 C CYS A 11 -2.109 -4.810 -2.174 1.00 0.00 C ATOM 157 O CYS A 11 -3.241 -4.323 -2.212 1.00 0.00 O ATOM 158 CB CYS A 11 -0.229 -3.505 -1.145 1.00 0.00 C ATOM 159 SG CYS A 11 -1.208 -2.326 -0.152 1.00 0.00 S ATOM 0 H CYS A 11 -2.008 -2.230 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.169 -4.543 -3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.030 -4.390 -0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.736 -3.052 -1.373 1.00 0.00 H new ATOM 164 N PRO A 12 -1.902 -6.119 -1.954 1.00 0.00 N ATOM 165 CA PRO A 12 -2.967 -7.020 -1.507 1.00 0.00 C ATOM 166 C PRO A 12 -3.361 -6.721 -0.068 1.00 0.00 C ATOM 167 O PRO A 12 -2.671 -5.968 0.613 1.00 0.00 O ATOM 168 CB PRO A 12 -2.332 -8.412 -1.617 1.00 0.00 C ATOM 169 CG PRO A 12 -0.867 -8.167 -1.504 1.00 0.00 C ATOM 170 CD PRO A 12 -0.620 -6.827 -2.138 1.00 0.00 C ATOM 0 HA PRO A 12 -3.879 -6.921 -2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.686 -9.073 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.582 -8.888 -2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.551 -8.169 -0.461 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.301 -8.948 -2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.203 -6.300 -1.655 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.362 -6.923 -3.193 1.00 0.00 H new ATOM 178 N ASN A 13 -4.461 -7.312 0.384 1.00 0.00 N ATOM 179 CA ASN A 13 -4.961 -7.086 1.738 1.00 0.00 C ATOM 180 C ASN A 13 -3.842 -7.273 2.770 1.00 0.00 C ATOM 181 O ASN A 13 -3.256 -8.352 2.871 1.00 0.00 O ATOM 182 CB ASN A 13 -6.130 -8.039 2.026 1.00 0.00 C ATOM 183 CG ASN A 13 -6.841 -7.743 3.338 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.231 -7.311 4.313 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.147 -7.959 3.368 1.00 0.00 N ATOM 0 H ASN A 13 -5.027 -7.955 -0.170 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.317 -6.058 1.814 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.849 -7.977 1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.758 -9.063 2.046 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.676 -7.766 4.218 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.624 -8.318 2.541 1.00 0.00 H new ATOM 192 N PRO A 14 -3.537 -6.210 3.545 1.00 0.00 N ATOM 193 CA PRO A 14 -2.429 -6.192 4.515 1.00 0.00 C ATOM 194 C PRO A 14 -2.499 -7.305 5.555 1.00 0.00 C ATOM 195 O PRO A 14 -1.509 -7.591 6.230 1.00 0.00 O ATOM 196 CB PRO A 14 -2.560 -4.831 5.205 1.00 0.00 C ATOM 197 CG PRO A 14 -3.916 -4.332 4.857 1.00 0.00 C ATOM 198 CD PRO A 14 -4.241 -4.919 3.518 1.00 0.00 C ATOM 0 HA PRO A 14 -1.478 -6.350 4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.443 -4.927 6.285 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.789 -4.142 4.861 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.648 -4.637 5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.933 -3.243 4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.315 -5.047 3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.891 -4.285 2.703 1.00 0.00 H new ATOM 206 N ARG A 15 -3.659 -7.932 5.687 1.00 0.00 N ATOM 207 CA ARG A 15 -3.815 -9.055 6.603 1.00 0.00 C ATOM 208 C ARG A 15 -2.934 -10.225 6.166 1.00 0.00 C ATOM 209 O ARG A 15 -2.590 -11.095 6.966 1.00 0.00 O ATOM 210 CB ARG A 15 -5.281 -9.494 6.672 1.00 0.00 C ATOM 211 CG ARG A 15 -6.236 -8.406 7.155 1.00 0.00 C ATOM 212 CD ARG A 15 -5.875 -7.885 8.541 1.00 0.00 C ATOM 213 NE ARG A 15 -6.606 -6.665 8.873 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.655 -6.140 10.096 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.005 -6.721 11.095 1.00 0.00 N ATOM 216 NH2 ARG A 15 -7.349 -5.034 10.317 1.00 0.00 N ATOM 0 H ARG A 15 -4.505 -7.684 5.173 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.502 -8.733 7.596 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.596 -9.826 5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.361 -10.354 7.337 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.227 -7.578 6.446 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.252 -8.800 7.172 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.092 -8.652 9.285 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.804 -7.690 8.588 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.108 -6.187 8.125 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.467 -7.571 10.927 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.043 -6.318 12.031 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.847 -4.583 9.550 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.385 -4.633 11.254 1.00 0.00 H new ATOM 230 N GLU A 16 -2.562 -10.227 4.889 1.00 0.00 N ATOM 231 CA GLU A 16 -1.671 -11.247 4.342 1.00 0.00 C ATOM 232 C GLU A 16 -0.214 -10.914 4.656 1.00 0.00 C ATOM 233 O GLU A 16 0.683 -11.739 4.461 1.00 0.00 O ATOM 234 CB GLU A 16 -1.863 -11.367 2.826 1.00 0.00 C ATOM 235 CG GLU A 16 -3.253 -11.813 2.419 1.00 0.00 C ATOM 236 CD GLU A 16 -3.566 -13.218 2.885 1.00 0.00 C ATOM 237 OE1 GLU A 16 -3.245 -14.175 2.148 1.00 0.00 O ATOM 238 OE2 GLU A 16 -4.127 -13.377 3.990 1.00 0.00 O ATOM 0 H GLU A 16 -2.866 -9.529 4.210 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.920 -12.201 4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.652 -10.402 2.365 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.134 -12.075 2.432 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.989 -11.123 2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.345 -11.764 1.334 1.00 0.00 H new ATOM 245 N GLY A 17 0.011 -9.707 5.153 1.00 0.00 N ATOM 246 CA GLY A 17 1.353 -9.255 5.449 1.00 0.00 C ATOM 247 C GLY A 17 1.707 -8.013 4.660 1.00 0.00 C ATOM 248 O GLY A 17 1.409 -7.929 3.467 1.00 0.00 O ATOM 0 H GLY A 17 -0.721 -9.027 5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.441 -9.047 6.515 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.064 -10.048 5.219 1.00 0.00 H new ATOM 252 N ASP A 18 2.325 -7.032 5.312 1.00 0.00 N ATOM 253 CA ASP A 18 2.720 -5.817 4.617 1.00 0.00 C ATOM 254 C ASP A 18 3.980 -6.061 3.801 1.00 0.00 C ATOM 255 O ASP A 18 5.081 -6.115 4.344 1.00 0.00 O ATOM 256 CB ASP A 18 2.971 -4.658 5.594 1.00 0.00 C ATOM 257 CG ASP A 18 1.700 -4.034 6.137 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.049 -4.652 7.001 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.361 -2.904 5.721 1.00 0.00 O ATOM 0 H ASP A 18 2.559 -7.055 6.305 1.00 0.00 H new ATOM 0 HA ASP A 18 1.897 -5.541 3.958 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.572 -5.021 6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.556 -3.889 5.090 1.00 0.00 H new ATOM 264 N TRP A 19 3.814 -6.192 2.492 1.00 0.00 N ATOM 265 CA TRP A 19 4.949 -6.268 1.578 1.00 0.00 C ATOM 266 C TRP A 19 5.247 -4.876 1.037 1.00 0.00 C ATOM 267 O TRP A 19 6.066 -4.688 0.156 1.00 0.00 O ATOM 268 CB TRP A 19 4.650 -7.249 0.437 1.00 0.00 C ATOM 269 CG TRP A 19 4.475 -8.661 0.913 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.403 -9.406 1.573 1.00 0.00 C ATOM 271 CD2 TRP A 19 3.317 -9.498 0.766 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.902 -10.651 1.848 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.624 -10.735 1.367 1.00 0.00 C ATOM 274 CE3 TRP A 19 2.052 -9.329 0.192 1.00 0.00 C ATOM 275 CZ2 TRP A 19 2.716 -11.792 1.408 1.00 0.00 C ATOM 276 CZ3 TRP A 19 1.154 -10.381 0.235 1.00 0.00 C ATOM 277 CH2 TRP A 19 1.490 -11.596 0.840 1.00 0.00 C ATOM 0 H TRP A 19 2.903 -6.248 2.037 1.00 0.00 H new ATOM 0 HA TRP A 19 5.825 -6.637 2.111 1.00 0.00 H new ATOM 0 HB2 TRP A 19 3.746 -6.931 -0.082 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.463 -7.213 -0.289 1.00 0.00 H new ATOM 0 HD1 TRP A 19 6.392 -9.065 1.841 1.00 0.00 H new ATOM 0 HE1 TRP A 19 5.402 -11.396 2.334 1.00 0.00 H new ATOM 0 HE3 TRP A 19 1.781 -8.394 -0.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.973 -12.732 1.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 0.176 -10.261 -0.207 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.765 -12.396 0.858 1.00 0.00 H new ATOM 288 N CYS A 20 4.562 -3.917 1.625 1.00 0.00 N ATOM 289 CA CYS A 20 4.659 -2.496 1.304 1.00 0.00 C ATOM 290 C CYS A 20 5.798 -1.825 2.035 1.00 0.00 C ATOM 291 O CYS A 20 6.123 -0.680 1.738 1.00 0.00 O ATOM 292 CB CYS A 20 3.367 -1.780 1.645 1.00 0.00 C ATOM 293 SG CYS A 20 2.031 -2.098 0.467 1.00 0.00 S ATOM 0 H CYS A 20 3.893 -4.108 2.371 1.00 0.00 H new ATOM 0 HA CYS A 20 4.849 -2.431 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.043 -2.086 2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.556 -0.707 1.687 1.00 0.00 H new ATOM 298 N CYS A 21 6.473 -2.607 2.864 1.00 0.00 N ATOM 299 CA CYS A 21 6.981 -2.281 4.221 1.00 0.00 C ATOM 300 C CYS A 21 7.119 -0.792 4.627 1.00 0.00 C ATOM 301 O CYS A 21 7.950 -0.446 5.466 1.00 0.00 O ATOM 302 CB CYS A 21 8.346 -2.947 4.345 1.00 0.00 C ATOM 303 SG CYS A 21 8.398 -4.632 3.643 1.00 0.00 S ATOM 0 H CYS A 21 6.707 -3.564 2.601 1.00 0.00 H new ATOM 0 HA CYS A 21 6.212 -2.645 4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.090 -2.329 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.626 -2.991 5.397 1.00 0.00 H new ATOM 308 N HIS A 22 6.300 0.069 4.053 1.00 0.00 N ATOM 309 CA HIS A 22 5.920 1.318 4.694 1.00 0.00 C ATOM 310 C HIS A 22 4.602 1.066 5.416 1.00 0.00 C ATOM 311 O HIS A 22 4.585 0.798 6.616 1.00 0.00 O ATOM 312 CB HIS A 22 5.759 2.464 3.689 1.00 0.00 C ATOM 313 CG HIS A 22 7.047 3.041 3.187 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.632 2.671 1.994 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.834 4.017 3.699 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.716 3.395 1.792 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.861 4.216 2.813 1.00 0.00 N ATOM 0 H HIS A 22 5.880 -0.074 3.134 1.00 0.00 H new ATOM 0 HA HIS A 22 6.706 1.625 5.384 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.181 2.104 2.838 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.178 3.259 4.155 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.681 4.541 4.631 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.372 3.327 0.937 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.617 4.892 2.926 1.00 0.00 H new ATOM 326 N LYS A 23 3.500 1.137 4.673 1.00 0.00 N ATOM 327 CA LYS A 23 2.222 0.622 5.140 1.00 0.00 C ATOM 328 C LYS A 23 1.332 0.271 3.955 1.00 0.00 C ATOM 329 O LYS A 23 1.198 1.060 3.023 1.00 0.00 O ATOM 330 CB LYS A 23 1.518 1.641 6.038 1.00 0.00 C ATOM 331 CG LYS A 23 0.198 1.135 6.614 1.00 0.00 C ATOM 332 CD LYS A 23 -0.394 2.097 7.633 1.00 0.00 C ATOM 333 CE LYS A 23 0.459 2.194 8.892 1.00 0.00 C ATOM 334 NZ LYS A 23 0.533 0.901 9.625 1.00 0.00 N ATOM 0 H LYS A 23 3.470 1.549 3.740 1.00 0.00 H new ATOM 0 HA LYS A 23 2.411 -0.279 5.724 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.183 1.912 6.858 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.331 2.550 5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.515 0.984 5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.357 0.164 7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.491 3.086 7.184 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.398 1.768 7.900 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.465 2.514 8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.046 2.959 9.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.930 1.061 10.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.421 0.497 9.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.142 0.240 9.102 1.00 0.00 H new ATOM 348 N CYS A 24 0.750 -0.919 3.976 1.00 0.00 N ATOM 349 CA CYS A 24 -0.280 -1.270 3.013 1.00 0.00 C ATOM 350 C CYS A 24 -1.600 -0.800 3.580 1.00 0.00 C ATOM 351 O CYS A 24 -2.171 -1.428 4.472 1.00 0.00 O ATOM 352 CB CYS A 24 -0.305 -2.776 2.746 1.00 0.00 C ATOM 353 SG CYS A 24 -1.600 -3.318 1.579 1.00 0.00 S ATOM 0 H CYS A 24 0.973 -1.654 4.647 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.079 -0.791 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.667 -3.079 2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.446 -3.298 3.693 1.00 0.00 H new ATOM 358 N VAL A 25 -2.049 0.333 3.094 1.00 0.00 N ATOM 359 CA VAL A 25 -3.132 1.046 3.719 1.00 0.00 C ATOM 360 C VAL A 25 -4.286 1.239 2.735 1.00 0.00 C ATOM 361 O VAL A 25 -4.068 1.484 1.545 1.00 0.00 O ATOM 362 CB VAL A 25 -2.603 2.400 4.246 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.419 3.403 3.124 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.478 2.959 5.345 1.00 0.00 C ATOM 0 H VAL A 25 -1.675 0.783 2.259 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.519 0.469 4.559 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.622 2.209 4.680 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.046 4.342 3.533 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.703 3.013 2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.375 3.576 2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.070 3.910 5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.487 3.113 4.964 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.508 2.257 6.179 1.00 0.00 H new ATOM 374 N PRO A 26 -5.530 1.071 3.206 1.00 0.00 N ATOM 375 CA PRO A 26 -6.715 1.274 2.376 1.00 0.00 C ATOM 376 C PRO A 26 -6.892 2.730 1.963 1.00 0.00 C ATOM 377 O PRO A 26 -7.033 3.622 2.803 1.00 0.00 O ATOM 378 CB PRO A 26 -7.874 0.825 3.270 1.00 0.00 C ATOM 379 CG PRO A 26 -7.352 0.906 4.659 1.00 0.00 C ATOM 380 CD PRO A 26 -5.876 0.641 4.569 1.00 0.00 C ATOM 0 HA PRO A 26 -6.649 0.718 1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.744 1.468 3.139 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.188 -0.190 3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.545 1.888 5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.840 0.173 5.302 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.321 1.204 5.320 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.648 -0.413 4.727 1.00 0.00 H new ATOM 388 N GLU A 27 -6.888 2.951 0.664 1.00 0.00 N ATOM 389 CA GLU A 27 -7.100 4.271 0.094 1.00 0.00 C ATOM 390 C GLU A 27 -8.333 4.228 -0.799 1.00 0.00 C ATOM 391 O GLU A 27 -8.222 4.038 -2.010 1.00 0.00 O ATOM 392 CB GLU A 27 -5.883 4.704 -0.730 1.00 0.00 C ATOM 393 CG GLU A 27 -4.614 4.915 0.072 1.00 0.00 C ATOM 394 CD GLU A 27 -4.631 6.199 0.877 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.291 7.260 0.307 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.971 6.160 2.074 1.00 0.00 O ATOM 0 H GLU A 27 -6.737 2.219 -0.030 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.244 4.991 0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.692 3.950 -1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.125 5.631 -1.250 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.472 4.071 0.747 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.760 4.928 -0.605 1.00 0.00 H new ATOM 403 N GLY A 28 -9.505 4.387 -0.203 1.00 0.00 N ATOM 404 CA GLY A 28 -10.733 4.247 -0.960 1.00 0.00 C ATOM 405 C GLY A 28 -11.179 2.801 -1.053 1.00 0.00 C ATOM 406 O GLY A 28 -11.587 2.207 -0.055 1.00 0.00 O ATOM 0 H GLY A 28 -9.629 4.609 0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.518 4.839 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.588 4.647 -1.963 1.00 0.00 H new ATOM 410 N LYS A 29 -11.107 2.223 -2.242 1.00 0.00 N ATOM 411 CA LYS A 29 -11.566 0.853 -2.447 1.00 0.00 C ATOM 412 C LYS A 29 -10.405 -0.117 -2.619 1.00 0.00 C ATOM 413 O LYS A 29 -10.600 -1.334 -2.653 1.00 0.00 O ATOM 414 CB LYS A 29 -12.497 0.775 -3.658 1.00 0.00 C ATOM 415 CG LYS A 29 -11.947 1.438 -4.906 1.00 0.00 C ATOM 416 CD LYS A 29 -12.876 1.281 -6.102 1.00 0.00 C ATOM 417 CE LYS A 29 -14.241 1.934 -5.879 1.00 0.00 C ATOM 418 NZ LYS A 29 -15.203 1.029 -5.186 1.00 0.00 N ATOM 0 H LYS A 29 -10.737 2.676 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.114 0.559 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.703 -0.273 -3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.449 1.241 -3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.786 2.498 -4.711 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.975 1.007 -5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.407 1.721 -6.982 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.015 0.221 -6.312 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.113 2.842 -5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.658 2.234 -6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.076 0.955 -5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.778 0.086 -5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.427 1.415 -4.246 1.00 0.00 H new ATOM 432 N ARG A 30 -9.202 0.412 -2.723 1.00 0.00 N ATOM 433 CA ARG A 30 -8.029 -0.416 -2.925 1.00 0.00 C ATOM 434 C ARG A 30 -7.051 -0.245 -1.778 1.00 0.00 C ATOM 435 O ARG A 30 -7.230 0.615 -0.914 1.00 0.00 O ATOM 436 CB ARG A 30 -7.325 -0.039 -4.225 1.00 0.00 C ATOM 437 CG ARG A 30 -8.203 -0.104 -5.460 1.00 0.00 C ATOM 438 CD ARG A 30 -7.501 0.533 -6.656 1.00 0.00 C ATOM 439 NE ARG A 30 -8.356 0.599 -7.836 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.123 1.397 -8.876 1.00 0.00 C ATOM 441 NH1 ARG A 30 -7.061 2.194 -8.880 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.950 1.399 -9.912 1.00 0.00 N ATOM 0 H ARG A 30 -9.011 1.413 -2.671 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.360 -1.453 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.930 0.972 -4.129 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.472 -0.702 -4.366 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.446 -1.142 -5.685 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.145 0.409 -5.270 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.177 1.539 -6.389 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.604 -0.039 -6.893 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.180 -0.001 -7.866 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.422 2.196 -8.085 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.885 2.804 -9.678 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.767 0.788 -9.914 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.769 2.011 -10.708 1.00 0.00 H new ATOM 456 N PHE A 31 -6.021 -1.067 -1.784 1.00 0.00 N ATOM 457 CA PHE A 31 -4.926 -0.934 -0.840 1.00 0.00 C ATOM 458 C PHE A 31 -3.690 -0.454 -1.582 1.00 0.00 C ATOM 459 O PHE A 31 -3.432 -0.879 -2.712 1.00 0.00 O ATOM 460 CB PHE A 31 -4.627 -2.265 -0.144 1.00 0.00 C ATOM 461 CG PHE A 31 -5.790 -2.856 0.605 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.107 -2.416 1.880 1.00 0.00 C ATOM 463 CD2 PHE A 31 -6.559 -3.858 0.036 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.172 -2.965 2.573 1.00 0.00 C ATOM 465 CE2 PHE A 31 -7.622 -4.411 0.723 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.929 -3.963 1.992 1.00 0.00 C ATOM 0 H PHE A 31 -5.918 -1.842 -2.439 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.211 -0.212 -0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.291 -2.983 -0.892 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.801 -2.118 0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.517 -1.636 2.338 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.324 -4.211 -0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.410 -2.614 3.566 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -8.212 -5.193 0.268 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.761 -4.393 2.530 1.00 0.00 H new ATOM 476 N TYR A 32 -2.938 0.432 -0.962 1.00 0.00 N ATOM 477 CA TYR A 32 -1.747 0.987 -1.579 1.00 0.00 C ATOM 478 C TYR A 32 -0.604 1.037 -0.584 1.00 0.00 C ATOM 479 O TYR A 32 -0.820 1.199 0.617 1.00 0.00 O ATOM 480 CB TYR A 32 -1.999 2.404 -2.094 1.00 0.00 C ATOM 481 CG TYR A 32 -2.845 2.503 -3.338 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.222 2.593 -3.250 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.263 2.546 -4.595 1.00 0.00 C ATOM 484 CE1 TYR A 32 -5.003 2.716 -4.377 1.00 0.00 C ATOM 485 CE2 TYR A 32 -3.035 2.674 -5.730 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.405 2.759 -5.618 1.00 0.00 C ATOM 487 OH TYR A 32 -5.180 2.891 -6.748 1.00 0.00 O ATOM 0 H TYR A 32 -3.131 0.786 -0.025 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.487 0.338 -2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.480 2.979 -1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.037 2.876 -2.292 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.694 2.566 -2.279 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.189 2.478 -4.687 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.078 2.778 -4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.567 2.707 -6.703 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.603 2.906 -7.540 1.00 0.00 H new ATOM 497 N CYS A 33 0.605 0.909 -1.093 1.00 0.00 N ATOM 498 CA CYS A 33 1.791 1.071 -0.283 1.00 0.00 C ATOM 499 C CYS A 33 2.052 2.551 -0.079 1.00 0.00 C ATOM 500 O CYS A 33 2.631 3.216 -0.936 1.00 0.00 O ATOM 501 CB CYS A 33 2.990 0.405 -0.956 1.00 0.00 C ATOM 502 SG CYS A 33 2.749 -1.370 -1.285 1.00 0.00 S ATOM 0 H CYS A 33 0.790 0.691 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 33 1.639 0.593 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.198 0.915 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.868 0.533 -0.323 1.00 0.00 H new ATOM 507 N ARG A 34 1.595 3.065 1.048 1.00 0.00 N ATOM 508 CA ARG A 34 1.694 4.482 1.340 1.00 0.00 C ATOM 509 C ARG A 34 2.524 4.700 2.584 1.00 0.00 C ATOM 510 O ARG A 34 2.791 3.766 3.340 1.00 0.00 O ATOM 511 CB ARG A 34 0.307 5.088 1.567 1.00 0.00 C ATOM 512 CG ARG A 34 -0.641 4.951 0.394 1.00 0.00 C ATOM 513 CD ARG A 34 -0.122 5.677 -0.839 1.00 0.00 C ATOM 514 NE ARG A 34 -1.060 5.616 -1.965 1.00 0.00 N ATOM 515 CZ ARG A 34 -0.763 6.029 -3.197 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.410 6.600 -3.445 1.00 0.00 N ATOM 517 NH2 ARG A 34 -1.654 5.912 -4.172 1.00 0.00 N ATOM 0 H ARG A 34 1.148 2.516 1.782 1.00 0.00 H new ATOM 0 HA ARG A 34 2.166 4.967 0.485 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.144 4.614 2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.421 6.146 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.782 3.895 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.618 5.351 0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.071 6.720 -0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.830 5.240 -1.140 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.991 5.236 -1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.087 6.724 -2.692 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.634 6.915 -4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.569 5.505 -3.980 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.424 6.229 -5.114 1.00 0.00 H new ATOM 531 N ASP A 35 2.937 5.934 2.782 1.00 0.00 N ATOM 532 CA ASP A 35 3.565 6.329 4.020 1.00 0.00 C ATOM 533 C ASP A 35 2.532 7.096 4.827 1.00 0.00 C ATOM 534 O ASP A 35 2.431 8.320 4.740 1.00 0.00 O ATOM 535 CB ASP A 35 4.799 7.190 3.740 1.00 0.00 C ATOM 536 CG ASP A 35 5.603 7.494 4.990 1.00 0.00 C ATOM 537 OD1 ASP A 35 5.209 8.398 5.760 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.641 6.835 5.206 1.00 0.00 O ATOM 0 H ASP A 35 2.847 6.683 2.096 1.00 0.00 H new ATOM 0 HA ASP A 35 3.904 5.457 4.579 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.437 6.678 3.019 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.485 8.127 3.279 1.00 0.00 H new ATOM 543 N GLN A 36 1.747 6.355 5.587 1.00 0.00 N ATOM 544 CA GLN A 36 0.591 6.905 6.264 1.00 0.00 C ATOM 545 C GLN A 36 0.498 6.333 7.670 1.00 0.00 C ATOM 546 O GLN A 36 0.743 7.078 8.638 1.00 0.00 O ATOM 547 CB GLN A 36 -0.675 6.581 5.453 1.00 0.00 C ATOM 548 CG GLN A 36 -1.977 7.008 6.117 1.00 0.00 C ATOM 549 CD GLN A 36 -3.189 6.866 5.206 1.00 0.00 C ATOM 550 OE1 GLN A 36 -4.300 6.603 5.671 1.00 0.00 O ATOM 551 NE2 GLN A 36 -2.995 7.055 3.909 1.00 0.00 N ATOM 552 OXT GLN A 36 0.228 5.128 7.799 1.00 0.00 O ATOM 0 H GLN A 36 1.893 5.359 5.751 1.00 0.00 H new ATOM 0 HA GLN A 36 0.687 7.988 6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.602 7.067 4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.710 5.507 5.271 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.133 6.410 7.015 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.891 8.046 6.437 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.062 7.271 3.559 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.779 6.984 3.260 1.00 0.00 H new