USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 261 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 Set 1.1: A 17 CYS SG : rot -71:sc= -0.698! USER MOD Set 1.2: A 34 CYS SG : rot -134:sc= 1.32! USER MOD Set 2.1: A 12 THR OG1 : rot -170:sc= 0.932 USER MOD Set 2.2: A 14 LYS NZ :NH3+ -177:sc= 1.01! (180deg=-0.00833!) USER MOD Set 3.1: A 6 CYS SG : rot 54:sc= 0.319! USER MOD Set 3.2: A 13 CYS SG : rot -4:sc= 1.13 USER MOD Set 3.3: A 27 CYS SG : rot -159:sc= -1.06! USER MOD Set 3.4: A 33 CYS SG : rot 86:sc= -2.74! USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0573 (180deg=-0.336) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= 0.446 (180deg=0.276) USER MOD Single : A 15 ASN : amide:sc= -0.167 K(o=-0.17,f=-1.6!) USER MOD Single : A 16 ASN : amide:sc= -0.0276 X(o=-0.028,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0246 F(o=-1.9!,f=-0.025) USER MOD Single : A 28 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.21) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 9:sc= 1.06 USER MOD Single : A 32 LYS NZ :NH3+ -151:sc= 0.888 (180deg=0.434) USER MOD Single : A 36 THR OG1 : rot -51:sc= 0.253 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 1.947 -9.021 -1.431 1.00 0.00 N ATOM 91 CA CYS A 6 1.428 -7.926 -2.245 1.00 0.00 C ATOM 92 C CYS A 6 0.816 -8.470 -3.532 1.00 0.00 C ATOM 93 O CYS A 6 -0.244 -8.020 -3.970 1.00 0.00 O ATOM 94 CB CYS A 6 2.556 -6.941 -2.581 1.00 0.00 C ATOM 95 SG CYS A 6 2.008 -5.405 -3.358 1.00 0.00 S ATOM 0 HA CYS A 6 0.656 -7.405 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.093 -6.697 -1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.266 -7.435 -3.244 1.00 0.00 H new ATOM 0 HG CYS A 6 1.096 -4.846 -2.619 1.00 0.00 H new ATOM 101 N ASN A 7 1.494 -9.453 -4.116 1.00 0.00 N ATOM 102 CA ASN A 7 1.045 -10.096 -5.346 1.00 0.00 C ATOM 103 C ASN A 7 -0.310 -10.754 -5.143 1.00 0.00 C ATOM 104 O ASN A 7 -1.216 -10.607 -5.961 1.00 0.00 O ATOM 105 CB ASN A 7 2.065 -11.148 -5.780 1.00 0.00 C ATOM 106 CG ASN A 7 1.727 -11.778 -7.119 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.132 -11.142 -7.990 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.113 -13.031 -7.295 1.00 0.00 N ATOM 0 H ASN A 7 2.370 -9.826 -3.750 1.00 0.00 H new ATOM 0 HA ASN A 7 0.951 -9.335 -6.121 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.052 -10.688 -5.839 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.121 -11.928 -5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.920 -13.505 -8.177 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.604 -13.523 -6.548 1.00 0.00 H new ATOM 115 N LYS A 8 -0.430 -11.473 -4.034 1.00 0.00 N ATOM 116 CA LYS A 8 -1.670 -12.156 -3.672 1.00 0.00 C ATOM 117 C LYS A 8 -2.864 -11.197 -3.670 1.00 0.00 C ATOM 118 O LYS A 8 -3.930 -11.516 -4.198 1.00 0.00 O ATOM 119 CB LYS A 8 -1.519 -12.801 -2.292 1.00 0.00 C ATOM 120 CG LYS A 8 -2.784 -13.469 -1.775 1.00 0.00 C ATOM 121 CD LYS A 8 -3.202 -14.644 -2.643 1.00 0.00 C ATOM 122 CE LYS A 8 -4.410 -15.362 -2.061 1.00 0.00 C ATOM 123 NZ LYS A 8 -4.136 -15.907 -0.705 1.00 0.00 N ATOM 0 H LYS A 8 0.326 -11.600 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.862 -12.925 -4.421 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.721 -13.543 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.207 -12.038 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.621 -13.813 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.592 -12.738 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.436 -14.291 -3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.371 -15.343 -2.736 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.252 -14.672 -2.011 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.703 -16.175 -2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.865 -16.606 -0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.202 -16.364 -0.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.149 -15.133 -0.011 1.00 0.00 H new ATOM 137 N LEU A 9 -2.676 -10.023 -3.084 1.00 0.00 N ATOM 138 CA LEU A 9 -3.750 -9.045 -2.970 1.00 0.00 C ATOM 139 C LEU A 9 -3.832 -8.159 -4.210 1.00 0.00 C ATOM 140 O LEU A 9 -4.791 -7.404 -4.384 1.00 0.00 O ATOM 141 CB LEU A 9 -3.563 -8.164 -1.726 1.00 0.00 C ATOM 142 CG LEU A 9 -3.848 -8.824 -0.367 1.00 0.00 C ATOM 143 CD1 LEU A 9 -5.225 -9.469 -0.355 1.00 0.00 C ATOM 144 CD2 LEU A 9 -2.776 -9.840 -0.012 1.00 0.00 C ATOM 0 H LEU A 9 -1.789 -9.724 -2.679 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.681 -9.604 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.536 -7.798 -1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.211 -7.293 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.831 -8.041 0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.403 -9.929 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.984 -8.709 -0.541 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.276 -10.232 -1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.006 -10.289 0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.745 -10.618 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.807 -9.343 0.040 1.00 0.00 H new ATOM 156 N LYS A 10 -2.820 -8.275 -5.069 1.00 0.00 N ATOM 157 CA LYS A 10 -2.674 -7.412 -6.241 1.00 0.00 C ATOM 158 C LYS A 10 -2.612 -5.955 -5.808 1.00 0.00 C ATOM 159 O LYS A 10 -3.296 -5.095 -6.361 1.00 0.00 O ATOM 160 CB LYS A 10 -3.809 -7.619 -7.257 1.00 0.00 C ATOM 161 CG LYS A 10 -3.792 -8.973 -7.955 1.00 0.00 C ATOM 162 CD LYS A 10 -4.361 -10.073 -7.074 1.00 0.00 C ATOM 163 CE LYS A 10 -4.232 -11.437 -7.728 1.00 0.00 C ATOM 164 NZ LYS A 10 -4.872 -12.502 -6.911 1.00 0.00 N ATOM 0 H LYS A 10 -2.079 -8.969 -4.972 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.743 -7.684 -6.737 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.764 -7.500 -6.745 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.752 -6.835 -8.012 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.369 -8.913 -8.878 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.769 -9.225 -8.234 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.841 -10.078 -6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.411 -9.867 -6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.691 -11.411 -8.716 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.178 -11.673 -7.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.515 -13.431 -7.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.647 -12.352 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.903 -12.469 -7.043 1.00 0.00 H new ATOM 178 N GLY A 11 -1.795 -5.691 -4.801 1.00 0.00 N ATOM 179 CA GLY A 11 -1.663 -4.346 -4.286 1.00 0.00 C ATOM 180 C GLY A 11 -0.457 -3.637 -4.858 1.00 0.00 C ATOM 181 O GLY A 11 0.320 -4.228 -5.614 1.00 0.00 O ATOM 0 H GLY A 11 -1.219 -6.388 -4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.563 -3.778 -4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.582 -4.380 -3.200 1.00 0.00 H new ATOM 185 N THR A 12 -0.294 -2.378 -4.500 1.00 0.00 N ATOM 186 CA THR A 12 0.832 -1.594 -4.966 1.00 0.00 C ATOM 187 C THR A 12 1.571 -0.955 -3.799 1.00 0.00 C ATOM 188 O THR A 12 0.955 -0.344 -2.917 1.00 0.00 O ATOM 189 CB THR A 12 0.375 -0.505 -5.953 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.923 -0.013 -5.582 1.00 0.00 O ATOM 191 CG2 THR A 12 0.336 -1.046 -7.372 1.00 0.00 C ATOM 0 H THR A 12 -0.932 -1.874 -3.884 1.00 0.00 H new ATOM 0 HA THR A 12 1.512 -2.271 -5.483 1.00 0.00 H new ATOM 0 HB THR A 12 1.093 0.314 -5.914 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.272 0.560 -6.297 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.010 -0.259 -8.053 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.331 -1.385 -7.659 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.362 -1.882 -7.424 1.00 0.00 H new ATOM 199 N CYS A 13 2.887 -1.117 -3.782 1.00 0.00 N ATOM 200 CA CYS A 13 3.708 -0.541 -2.731 1.00 0.00 C ATOM 201 C CYS A 13 3.850 0.958 -2.952 1.00 0.00 C ATOM 202 O CYS A 13 4.535 1.400 -3.877 1.00 0.00 O ATOM 203 CB CYS A 13 5.088 -1.201 -2.696 1.00 0.00 C ATOM 204 SG CYS A 13 5.050 -2.991 -2.959 1.00 0.00 S ATOM 0 H CYS A 13 3.407 -1.643 -4.485 1.00 0.00 H new ATOM 0 HA CYS A 13 3.221 -0.719 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.718 -0.745 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.555 -0.995 -1.733 1.00 0.00 H new ATOM 0 HG CYS A 13 3.816 -3.389 -3.056 1.00 0.00 H new ATOM 210 N LYS A 14 3.182 1.727 -2.115 1.00 0.00 N ATOM 211 CA LYS A 14 3.224 3.173 -2.201 1.00 0.00 C ATOM 212 C LYS A 14 3.474 3.753 -0.818 1.00 0.00 C ATOM 213 O LYS A 14 3.522 3.009 0.161 1.00 0.00 O ATOM 214 CB LYS A 14 1.926 3.718 -2.801 1.00 0.00 C ATOM 215 CG LYS A 14 0.682 3.371 -2.001 1.00 0.00 C ATOM 216 CD LYS A 14 -0.572 3.920 -2.661 1.00 0.00 C ATOM 217 CE LYS A 14 -0.940 3.151 -3.921 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.378 1.765 -3.609 1.00 0.00 N ATOM 0 H LYS A 14 2.597 1.369 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 14 4.039 3.471 -2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.003 4.802 -2.882 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.815 3.330 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.600 2.288 -1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.771 3.775 -0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.401 3.876 -1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.420 4.970 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.737 3.675 -4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.082 3.119 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.572 1.255 -4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.627 1.274 -3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.242 1.796 -3.031 1.00 0.00 H new ATOM 232 N ASN A 15 3.653 5.053 -0.726 1.00 0.00 N ATOM 233 CA ASN A 15 3.948 5.676 0.551 1.00 0.00 C ATOM 234 C ASN A 15 2.678 5.882 1.368 1.00 0.00 C ATOM 235 O ASN A 15 2.603 5.477 2.529 1.00 0.00 O ATOM 236 CB ASN A 15 4.682 6.997 0.340 1.00 0.00 C ATOM 237 CG ASN A 15 6.172 6.806 0.148 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.761 5.867 0.683 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.794 7.699 -0.607 1.00 0.00 N ATOM 0 H ASN A 15 3.600 5.698 -1.514 1.00 0.00 H new ATOM 0 HA ASN A 15 4.598 5.007 1.115 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.268 7.504 -0.532 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.509 7.646 1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.799 7.623 -0.763 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.268 8.462 -1.032 1.00 0.00 H new ATOM 246 N ASN A 16 1.679 6.501 0.757 1.00 0.00 N ATOM 247 CA ASN A 16 0.395 6.712 1.413 1.00 0.00 C ATOM 248 C ASN A 16 -0.696 5.997 0.633 1.00 0.00 C ATOM 249 O ASN A 16 -0.725 6.051 -0.595 1.00 0.00 O ATOM 250 CB ASN A 16 0.088 8.211 1.536 1.00 0.00 C ATOM 251 CG ASN A 16 0.047 8.924 0.199 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.017 9.105 -0.394 1.00 0.00 O ATOM 253 ND2 ASN A 16 1.208 9.325 -0.290 1.00 0.00 N ATOM 0 H ASN A 16 1.732 6.867 -0.194 1.00 0.00 H new ATOM 0 HA ASN A 16 0.437 6.300 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.871 8.339 2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.843 8.679 2.167 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.244 9.804 -1.190 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.067 9.156 0.233 1.00 0.00 H new ATOM 260 N CYS A 17 -1.602 5.343 1.350 1.00 0.00 N ATOM 261 CA CYS A 17 -2.589 4.469 0.730 1.00 0.00 C ATOM 262 C CYS A 17 -3.597 5.277 -0.077 1.00 0.00 C ATOM 263 O CYS A 17 -4.006 6.368 0.325 1.00 0.00 O ATOM 264 CB CYS A 17 -3.313 3.658 1.806 1.00 0.00 C ATOM 265 SG CYS A 17 -2.205 2.796 2.945 1.00 0.00 S ATOM 0 H CYS A 17 -1.673 5.402 2.366 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.071 3.790 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.958 4.326 2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.960 2.927 1.322 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.624 1.812 2.324 1.00 0.00 H new ATOM 271 N GLY A 18 -3.980 4.731 -1.224 1.00 0.00 N ATOM 272 CA GLY A 18 -4.898 5.410 -2.111 1.00 0.00 C ATOM 273 C GLY A 18 -6.340 5.198 -1.710 1.00 0.00 C ATOM 274 O GLY A 18 -6.622 4.840 -0.564 1.00 0.00 O ATOM 0 H GLY A 18 -3.666 3.819 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.676 6.477 -2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.749 5.051 -3.129 1.00 0.00 H new ATOM 278 N LYS A 19 -7.250 5.409 -2.649 1.00 0.00 N ATOM 279 CA LYS A 19 -8.673 5.297 -2.369 1.00 0.00 C ATOM 280 C LYS A 19 -9.035 3.885 -1.919 1.00 0.00 C ATOM 281 O LYS A 19 -8.808 2.907 -2.634 1.00 0.00 O ATOM 282 CB LYS A 19 -9.506 5.737 -3.587 1.00 0.00 C ATOM 283 CG LYS A 19 -9.200 4.995 -4.884 1.00 0.00 C ATOM 284 CD LYS A 19 -10.159 3.835 -5.109 1.00 0.00 C ATOM 285 CE LYS A 19 -9.859 3.111 -6.409 1.00 0.00 C ATOM 286 NZ LYS A 19 -10.833 2.020 -6.676 1.00 0.00 N ATOM 0 H LYS A 19 -7.028 5.659 -3.613 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.912 5.970 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.562 5.605 -3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.347 6.803 -3.750 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.264 5.688 -5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.177 4.621 -4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.087 3.135 -4.276 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.184 4.206 -5.126 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.878 3.824 -7.234 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.852 2.696 -6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.592 1.551 -7.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.798 1.326 -5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.792 2.418 -6.740 1.00 0.00 H new ATOM 300 N ASN A 20 -9.552 3.800 -0.696 1.00 0.00 N ATOM 301 CA ASN A 20 -10.010 2.538 -0.118 1.00 0.00 C ATOM 302 C ASN A 20 -8.888 1.508 -0.081 1.00 0.00 C ATOM 303 O ASN A 20 -9.037 0.395 -0.581 1.00 0.00 O ATOM 304 CB ASN A 20 -11.216 1.986 -0.888 1.00 0.00 C ATOM 305 CG ASN A 20 -12.508 2.731 -0.584 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.408 4.010 -0.259 1.00 0.00 O flip ATOM 307 ND2 ASN A 20 -13.593 2.158 -0.642 1.00 0.00 N flip ATOM 0 H ASN A 20 -9.666 4.603 -0.077 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.319 2.741 0.907 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.014 2.042 -1.958 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.345 0.932 -0.643 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.636 1.171 -0.896 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -14.451 2.669 -0.436 1.00 0.00 H new ATOM 314 N GLU A 21 -7.763 1.891 0.504 1.00 0.00 N ATOM 315 CA GLU A 21 -6.637 0.983 0.659 1.00 0.00 C ATOM 316 C GLU A 21 -6.217 0.891 2.117 1.00 0.00 C ATOM 317 O GLU A 21 -6.428 1.824 2.895 1.00 0.00 O ATOM 318 CB GLU A 21 -5.445 1.435 -0.190 1.00 0.00 C ATOM 319 CG GLU A 21 -5.658 1.288 -1.685 1.00 0.00 C ATOM 320 CD GLU A 21 -4.398 1.533 -2.489 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.470 2.195 -1.980 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.327 1.060 -3.639 1.00 0.00 O ATOM 0 H GLU A 21 -7.606 2.826 0.880 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.958 -0.001 0.317 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.228 2.479 0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.567 0.858 0.100 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.028 0.285 -1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.430 1.987 -2.007 1.00 0.00 H new ATOM 329 N GLU A 22 -5.630 -0.237 2.480 1.00 0.00 N ATOM 330 CA GLU A 22 -5.135 -0.440 3.833 1.00 0.00 C ATOM 331 C GLU A 22 -3.681 -0.893 3.789 1.00 0.00 C ATOM 332 O GLU A 22 -3.197 -1.352 2.748 1.00 0.00 O ATOM 333 CB GLU A 22 -5.986 -1.484 4.564 1.00 0.00 C ATOM 334 CG GLU A 22 -5.757 -2.910 4.086 1.00 0.00 C ATOM 335 CD GLU A 22 -6.606 -3.915 4.834 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.486 -3.989 6.072 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.395 -4.639 4.189 1.00 0.00 O ATOM 0 H GLU A 22 -5.484 -1.029 1.855 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.201 0.503 4.375 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.772 -1.430 5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.039 -1.233 4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.979 -2.973 3.021 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.705 -3.166 4.208 1.00 0.00 H new ATOM 344 N LEU A 23 -2.992 -0.764 4.914 1.00 0.00 N ATOM 345 CA LEU A 23 -1.606 -1.179 5.011 1.00 0.00 C ATOM 346 C LEU A 23 -1.535 -2.664 5.291 1.00 0.00 C ATOM 347 O LEU A 23 -1.929 -3.124 6.362 1.00 0.00 O ATOM 348 CB LEU A 23 -0.892 -0.396 6.116 1.00 0.00 C ATOM 349 CG LEU A 23 0.419 0.273 5.698 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.282 0.828 4.297 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.783 1.378 6.678 1.00 0.00 C ATOM 0 H LEU A 23 -3.375 -0.373 5.774 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.107 -0.972 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.569 0.371 6.491 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.687 -1.073 6.945 1.00 0.00 H new ATOM 0 HG LEU A 23 1.219 -0.468 5.708 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.217 1.304 4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.053 0.017 3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.523 1.563 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.718 1.845 6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.009 2.126 6.693 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.902 0.955 7.676 1.00 0.00 H new ATOM 363 N ILE A 24 -1.053 -3.412 4.321 1.00 0.00 N ATOM 364 CA ILE A 24 -1.012 -4.855 4.427 1.00 0.00 C ATOM 365 C ILE A 24 0.378 -5.319 4.850 1.00 0.00 C ATOM 366 O ILE A 24 0.520 -6.282 5.597 1.00 0.00 O ATOM 367 CB ILE A 24 -1.414 -5.529 3.093 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.195 -6.121 2.406 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.081 -4.517 2.178 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.531 -7.156 1.382 1.00 0.00 C ATOM 0 H ILE A 24 -0.682 -3.042 3.446 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.733 -5.153 5.188 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.117 -6.333 3.311 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.368 -5.319 1.929 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.457 -6.564 3.159 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.360 -5.001 1.242 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.974 -4.122 2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.388 -3.701 1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.387 -7.535 0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.068 -7.977 1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.158 -6.712 0.608 1.00 0.00 H new ATOM 382 N ALA A 25 1.404 -4.620 4.379 1.00 0.00 N ATOM 383 CA ALA A 25 2.774 -5.055 4.609 1.00 0.00 C ATOM 384 C ALA A 25 3.752 -3.908 4.467 1.00 0.00 C ATOM 385 O ALA A 25 3.452 -2.890 3.840 1.00 0.00 O ATOM 386 CB ALA A 25 3.133 -6.180 3.642 1.00 0.00 C ATOM 0 H ALA A 25 1.314 -3.758 3.841 1.00 0.00 H new ATOM 0 HA ALA A 25 2.843 -5.424 5.632 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.160 -6.500 3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.459 -7.022 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.038 -5.823 2.617 1.00 0.00 H new ATOM 392 N LEU A 26 4.912 -4.081 5.069 1.00 0.00 N ATOM 393 CA LEU A 26 5.976 -3.100 4.997 1.00 0.00 C ATOM 394 C LEU A 26 7.005 -3.543 3.968 1.00 0.00 C ATOM 395 O LEU A 26 7.671 -4.563 4.139 1.00 0.00 O ATOM 396 CB LEU A 26 6.630 -2.930 6.373 1.00 0.00 C ATOM 397 CG LEU A 26 5.845 -2.095 7.397 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.495 -0.731 6.827 1.00 0.00 C ATOM 399 CD2 LEU A 26 4.588 -2.821 7.857 1.00 0.00 C ATOM 0 H LEU A 26 5.143 -4.906 5.622 1.00 0.00 H new ATOM 0 HA LEU A 26 5.562 -2.138 4.693 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.801 -3.920 6.796 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.608 -2.470 6.233 1.00 0.00 H new ATOM 0 HG LEU A 26 6.486 -1.951 8.267 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.940 -0.158 7.570 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.410 -0.199 6.568 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.883 -0.856 5.934 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.056 -2.204 8.581 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.943 -3.012 6.999 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.864 -3.768 8.321 1.00 0.00 H new ATOM 411 N CYS A 27 7.134 -2.768 2.906 1.00 0.00 N ATOM 412 CA CYS A 27 7.965 -3.148 1.776 1.00 0.00 C ATOM 413 C CYS A 27 9.346 -2.508 1.863 1.00 0.00 C ATOM 414 O CYS A 27 9.623 -1.717 2.770 1.00 0.00 O ATOM 415 CB CYS A 27 7.271 -2.744 0.475 1.00 0.00 C ATOM 416 SG CYS A 27 5.733 -3.642 0.166 1.00 0.00 S ATOM 0 H CYS A 27 6.671 -1.865 2.802 1.00 0.00 H new ATOM 0 HA CYS A 27 8.102 -4.229 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.059 -1.675 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.953 -2.912 -0.358 1.00 0.00 H new ATOM 0 HG CYS A 27 5.449 -3.593 -1.102 1.00 0.00 H new ATOM 422 N GLN A 28 10.212 -2.862 0.923 1.00 0.00 N ATOM 423 CA GLN A 28 11.544 -2.282 0.867 1.00 0.00 C ATOM 424 C GLN A 28 11.469 -0.853 0.362 1.00 0.00 C ATOM 425 O GLN A 28 10.408 -0.398 -0.074 1.00 0.00 O ATOM 426 CB GLN A 28 12.465 -3.104 -0.027 1.00 0.00 C ATOM 427 CG GLN A 28 12.638 -4.539 0.442 1.00 0.00 C ATOM 428 CD GLN A 28 13.210 -4.619 1.842 1.00 0.00 C ATOM 429 OE1 GLN A 28 12.475 -4.659 2.829 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.529 -4.638 1.938 1.00 0.00 N ATOM 0 H GLN A 28 10.016 -3.546 0.192 1.00 0.00 H new ATOM 0 HA GLN A 28 11.958 -2.286 1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.067 -3.107 -1.042 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.442 -2.623 -0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 28 11.674 -5.047 0.416 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.295 -5.068 -0.248 1.00 0.00 H new ATOM 0 HE21 GLN A 28 15.102 -4.603 1.095 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.973 -4.687 2.855 1.00 0.00 H new ATOM 439 N LYS A 29 12.595 -0.147 0.437 1.00 0.00 N ATOM 440 CA LYS A 29 12.657 1.266 0.057 1.00 0.00 C ATOM 441 C LYS A 29 11.719 2.090 0.936 1.00 0.00 C ATOM 442 O LYS A 29 11.337 3.204 0.587 1.00 0.00 O ATOM 443 CB LYS A 29 12.279 1.426 -1.412 1.00 0.00 C ATOM 444 CG LYS A 29 13.207 0.691 -2.363 1.00 0.00 C ATOM 445 CD LYS A 29 12.639 0.626 -3.773 1.00 0.00 C ATOM 446 CE LYS A 29 11.340 -0.164 -3.815 1.00 0.00 C ATOM 447 NZ LYS A 29 10.827 -0.322 -5.200 1.00 0.00 N ATOM 0 H LYS A 29 13.483 -0.532 0.759 1.00 0.00 H new ATOM 0 HA LYS A 29 13.675 1.627 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.262 1.063 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.279 2.486 -1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.175 1.191 -2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.379 -0.320 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.464 1.636 -4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.368 0.165 -4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.500 -1.148 -3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.590 0.340 -3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.941 -0.866 -5.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.649 0.616 -5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.531 -0.826 -5.776 1.00 0.00 H new ATOM 461 N SER A 30 11.360 1.492 2.070 1.00 0.00 N ATOM 462 CA SER A 30 10.421 2.042 3.054 1.00 0.00 C ATOM 463 C SER A 30 9.028 2.295 2.463 1.00 0.00 C ATOM 464 O SER A 30 8.248 3.078 3.010 1.00 0.00 O ATOM 465 CB SER A 30 10.974 3.300 3.753 1.00 0.00 C ATOM 466 OG SER A 30 11.305 4.339 2.845 1.00 0.00 O ATOM 0 H SER A 30 11.726 0.579 2.341 1.00 0.00 H new ATOM 0 HA SER A 30 10.306 1.273 3.818 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.235 3.668 4.464 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.861 3.030 4.326 1.00 0.00 H new ATOM 0 HG SER A 30 10.979 4.108 1.950 1.00 0.00 H new ATOM 472 N LEU A 31 8.709 1.618 1.358 1.00 0.00 N ATOM 473 CA LEU A 31 7.370 1.663 0.794 1.00 0.00 C ATOM 474 C LEU A 31 6.408 0.821 1.621 1.00 0.00 C ATOM 475 O LEU A 31 6.821 -0.063 2.372 1.00 0.00 O ATOM 476 CB LEU A 31 7.384 1.158 -0.651 1.00 0.00 C ATOM 477 CG LEU A 31 7.768 2.186 -1.718 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.632 3.165 -1.948 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.024 2.946 -1.345 1.00 0.00 C ATOM 0 H LEU A 31 9.365 1.033 0.840 1.00 0.00 H new ATOM 0 HA LEU A 31 7.032 2.699 0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.079 0.320 -0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.394 0.770 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 31 7.966 1.634 -2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.923 3.888 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.747 2.623 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.408 3.688 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.261 3.665 -2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.864 3.474 -0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.852 2.247 -1.232 1.00 0.00 H new ATOM 491 N LYS A 32 5.126 1.105 1.487 1.00 0.00 N ATOM 492 CA LYS A 32 4.094 0.360 2.187 1.00 0.00 C ATOM 493 C LYS A 32 3.215 -0.376 1.192 1.00 0.00 C ATOM 494 O LYS A 32 2.794 0.197 0.187 1.00 0.00 O ATOM 495 CB LYS A 32 3.217 1.296 3.018 1.00 0.00 C ATOM 496 CG LYS A 32 3.779 1.679 4.380 1.00 0.00 C ATOM 497 CD LYS A 32 5.095 2.431 4.254 1.00 0.00 C ATOM 498 CE LYS A 32 5.654 2.840 5.602 1.00 0.00 C ATOM 499 NZ LYS A 32 6.816 3.757 5.457 1.00 0.00 N ATOM 0 H LYS A 32 4.771 1.855 0.893 1.00 0.00 H new ATOM 0 HA LYS A 32 4.587 -0.353 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.044 2.207 2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.246 0.822 3.164 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.056 2.298 4.911 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.929 0.780 4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.821 1.804 3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.946 3.319 3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.875 3.329 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.958 1.951 6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.456 3.637 6.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.326 3.535 4.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.480 4.741 5.424 1.00 0.00 H new ATOM 513 N CYS A 33 2.919 -1.632 1.465 1.00 0.00 N ATOM 514 CA CYS A 33 2.053 -2.382 0.589 1.00 0.00 C ATOM 515 C CYS A 33 0.608 -2.038 0.899 1.00 0.00 C ATOM 516 O CYS A 33 0.118 -2.301 1.999 1.00 0.00 O ATOM 517 CB CYS A 33 2.286 -3.882 0.732 1.00 0.00 C ATOM 518 SG CYS A 33 1.312 -4.873 -0.421 1.00 0.00 S ATOM 0 H CYS A 33 3.262 -2.146 2.277 1.00 0.00 H new ATOM 0 HA CYS A 33 2.280 -2.112 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.344 -4.094 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.046 -4.184 1.751 1.00 0.00 H new ATOM 0 HG CYS A 33 1.948 -4.975 -1.550 1.00 0.00 H new ATOM 524 N CYS A 34 -0.055 -1.415 -0.059 1.00 0.00 N ATOM 525 CA CYS A 34 -1.429 -0.995 0.119 1.00 0.00 C ATOM 526 C CYS A 34 -2.337 -1.761 -0.831 1.00 0.00 C ATOM 527 O CYS A 34 -2.113 -1.770 -2.045 1.00 0.00 O ATOM 528 CB CYS A 34 -1.546 0.508 -0.127 1.00 0.00 C ATOM 529 SG CYS A 34 -0.362 1.499 0.816 1.00 0.00 S ATOM 0 H CYS A 34 0.340 -1.189 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.739 -1.209 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.404 0.704 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.556 0.830 0.125 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.974 2.513 1.351 1.00 0.00 H new ATOM 535 N ARG A 35 -3.343 -2.423 -0.277 1.00 0.00 N ATOM 536 CA ARG A 35 -4.282 -3.184 -1.089 1.00 0.00 C ATOM 537 C ARG A 35 -5.615 -2.461 -1.171 1.00 0.00 C ATOM 538 O ARG A 35 -6.140 -1.990 -0.159 1.00 0.00 O ATOM 539 CB ARG A 35 -4.469 -4.606 -0.535 1.00 0.00 C ATOM 540 CG ARG A 35 -5.140 -4.681 0.832 1.00 0.00 C ATOM 541 CD ARG A 35 -4.965 -6.061 1.453 1.00 0.00 C ATOM 542 NE ARG A 35 -5.634 -6.193 2.747 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.429 -7.205 3.593 1.00 0.00 C ATOM 544 NH1 ARG A 35 -4.581 -8.177 3.280 1.00 0.00 N ATOM 545 NH2 ARG A 35 -6.067 -7.240 4.755 1.00 0.00 N ATOM 0 H ARG A 35 -3.529 -2.449 0.725 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.870 -3.270 -2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.061 -5.182 -1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.493 -5.086 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.714 -3.925 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.202 -4.455 0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.357 -6.814 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.902 -6.266 1.577 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.297 -5.468 3.019 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.083 -8.152 2.390 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.427 -8.948 3.929 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.716 -6.493 5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.909 -8.014 5.400 1.00 0.00 H new ATOM 559 N THR A 36 -6.140 -2.352 -2.379 1.00 0.00 N ATOM 560 CA THR A 36 -7.420 -1.708 -2.596 1.00 0.00 C ATOM 561 C THR A 36 -8.544 -2.654 -2.201 1.00 0.00 C ATOM 562 O THR A 36 -8.633 -3.777 -2.702 1.00 0.00 O ATOM 563 CB THR A 36 -7.588 -1.277 -4.062 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.360 -0.712 -4.550 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.701 -0.248 -4.195 1.00 0.00 C ATOM 0 H THR A 36 -5.696 -2.704 -3.227 1.00 0.00 H new ATOM 0 HA THR A 36 -7.460 -0.813 -1.976 1.00 0.00 H new ATOM 0 HB THR A 36 -7.847 -2.158 -4.650 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.050 -0.019 -3.930 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.804 0.044 -5.240 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.639 -0.679 -3.845 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.459 0.629 -3.595 1.00 0.00 H new ATOM 573 N ILE A 37 -9.384 -2.201 -1.288 1.00 0.00 N ATOM 574 CA ILE A 37 -10.421 -3.039 -0.724 1.00 0.00 C ATOM 575 C ILE A 37 -11.504 -3.352 -1.744 1.00 0.00 C ATOM 576 O ILE A 37 -12.172 -2.458 -2.269 1.00 0.00 O ATOM 577 CB ILE A 37 -11.041 -2.387 0.520 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.926 -1.927 1.467 1.00 0.00 C ATOM 579 CG2 ILE A 37 -11.970 -3.369 1.220 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.056 -3.057 1.969 1.00 0.00 C ATOM 0 H ILE A 37 -9.366 -1.250 -0.920 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.951 -3.977 -0.430 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.628 -1.519 0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.300 -1.199 0.952 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.373 -1.416 2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.404 -2.895 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.767 -3.665 0.538 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.406 -4.251 1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.289 -2.658 2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.670 -3.775 2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.581 -3.554 1.123 1.00 0.00 H new