USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=15 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 -16:sc= -0.969! USER MOD Set 1.2: A 34 CYS SG : rot -89:sc= -2.04! USER MOD Set 2.1: A 6 CYS SG : rot 109:sc= -1.59! USER MOD Set 2.2: A 13 CYS SG : rot -120:sc= 1.05 USER MOD Set 2.3: A 27 CYS SG : rot 90:sc= 0.995 USER MOD Set 2.4: A 33 CYS SG : rot -103:sc= -3.64! USER MOD Single : A 7 ASN : amide:sc=-2.34e-05 K(o=-2.3e-05,f=-0.75) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= -0.0155 (180deg=-0.179) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.0315 (180deg=-0.23) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= 1.22 (180deg=0.791) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0386 X(o=-0.039,f=-0.039) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0636) USER MOD Single : A 20 ASN : amide:sc= -0.7 K(o=-0.7,f=-1.5!) USER MOD Single : A 28 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.0015) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc=-0.00195 (180deg=-0.0832) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.114 (180deg=-0.345) USER MOD Single : A 36 THR OG1 : rot -46:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 2.568 -9.611 -0.974 1.00 0.00 N ATOM 91 CA CYS A 6 1.897 -8.512 -1.660 1.00 0.00 C ATOM 92 C CYS A 6 1.349 -8.977 -3.006 1.00 0.00 C ATOM 93 O CYS A 6 0.233 -8.627 -3.386 1.00 0.00 O ATOM 94 CB CYS A 6 2.871 -7.349 -1.874 1.00 0.00 C ATOM 95 SG CYS A 6 2.101 -5.825 -2.463 1.00 0.00 S ATOM 0 HA CYS A 6 1.067 -8.175 -1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.383 -7.143 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.633 -7.657 -2.591 1.00 0.00 H new ATOM 0 HG CYS A 6 2.104 -4.941 -1.510 1.00 0.00 H new ATOM 101 N ASN A 7 2.146 -9.771 -3.715 1.00 0.00 N ATOM 102 CA ASN A 7 1.748 -10.315 -5.009 1.00 0.00 C ATOM 103 C ASN A 7 0.494 -11.161 -4.867 1.00 0.00 C ATOM 104 O ASN A 7 -0.434 -11.054 -5.662 1.00 0.00 O ATOM 105 CB ASN A 7 2.868 -11.172 -5.594 1.00 0.00 C ATOM 106 CG ASN A 7 2.599 -11.575 -7.033 1.00 0.00 C ATOM 107 OD1 ASN A 7 2.004 -10.817 -7.801 1.00 0.00 O ATOM 108 ND2 ASN A 7 3.029 -12.768 -7.407 1.00 0.00 N ATOM 0 H ASN A 7 3.078 -10.053 -3.412 1.00 0.00 H new ATOM 0 HA ASN A 7 1.545 -9.479 -5.679 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.807 -10.621 -5.544 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.991 -12.068 -4.986 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.872 -13.090 -8.362 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.518 -13.366 -6.741 1.00 0.00 H new ATOM 115 N LYS A 8 0.480 -11.999 -3.838 1.00 0.00 N ATOM 116 CA LYS A 8 -0.667 -12.860 -3.563 1.00 0.00 C ATOM 117 C LYS A 8 -1.938 -12.036 -3.340 1.00 0.00 C ATOM 118 O LYS A 8 -3.005 -12.377 -3.851 1.00 0.00 O ATOM 119 CB LYS A 8 -0.393 -13.742 -2.341 1.00 0.00 C ATOM 120 CG LYS A 8 -1.569 -14.623 -1.941 1.00 0.00 C ATOM 121 CD LYS A 8 -1.963 -15.576 -3.059 1.00 0.00 C ATOM 122 CE LYS A 8 -3.191 -16.392 -2.689 1.00 0.00 C ATOM 123 NZ LYS A 8 -2.975 -17.204 -1.462 1.00 0.00 N ATOM 0 H LYS A 8 1.251 -12.102 -3.178 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.822 -13.497 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.469 -14.376 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.125 -13.105 -1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.309 -15.195 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.421 -13.996 -1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.162 -15.009 -3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.132 -16.246 -3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.038 -15.723 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.451 -17.051 -3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.766 -17.868 -1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.086 -17.737 -1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.921 -16.576 -0.635 1.00 0.00 H new ATOM 137 N LEU A 9 -1.821 -10.950 -2.584 1.00 0.00 N ATOM 138 CA LEU A 9 -2.972 -10.102 -2.296 1.00 0.00 C ATOM 139 C LEU A 9 -3.211 -9.090 -3.410 1.00 0.00 C ATOM 140 O LEU A 9 -4.152 -8.299 -3.351 1.00 0.00 O ATOM 141 CB LEU A 9 -2.808 -9.362 -0.961 1.00 0.00 C ATOM 142 CG LEU A 9 -3.022 -10.195 0.311 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.324 -10.982 0.236 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.847 -11.123 0.560 1.00 0.00 C ATOM 0 H LEU A 9 -0.947 -10.637 -2.162 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.836 -10.762 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.805 -8.937 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.508 -8.527 -0.945 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.091 -9.505 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.451 -11.563 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.160 -10.292 0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.294 -11.655 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.025 -11.701 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.733 -11.801 -0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.937 -10.534 0.678 1.00 0.00 H new ATOM 156 N LYS A 10 -2.337 -9.122 -4.415 1.00 0.00 N ATOM 157 CA LYS A 10 -2.448 -8.259 -5.588 1.00 0.00 C ATOM 158 C LYS A 10 -2.394 -6.789 -5.190 1.00 0.00 C ATOM 159 O LYS A 10 -3.116 -5.956 -5.740 1.00 0.00 O ATOM 160 CB LYS A 10 -3.738 -8.559 -6.357 1.00 0.00 C ATOM 161 CG LYS A 10 -3.844 -10.002 -6.825 1.00 0.00 C ATOM 162 CD LYS A 10 -2.725 -10.364 -7.786 1.00 0.00 C ATOM 163 CE LYS A 10 -2.830 -11.808 -8.247 1.00 0.00 C ATOM 164 NZ LYS A 10 -4.102 -12.071 -8.971 1.00 0.00 N ATOM 0 H LYS A 10 -1.532 -9.748 -4.438 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.600 -8.465 -6.241 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.593 -8.328 -5.721 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.797 -7.899 -7.223 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.813 -10.668 -5.962 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.807 -10.157 -7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.759 -9.702 -8.651 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.762 -10.205 -7.301 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.987 -12.043 -8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.761 -12.470 -7.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.042 -12.990 -9.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.890 -12.087 -8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.264 -11.320 -9.672 1.00 0.00 H new ATOM 178 N GLY A 11 -1.532 -6.479 -4.235 1.00 0.00 N ATOM 179 CA GLY A 11 -1.418 -5.119 -3.753 1.00 0.00 C ATOM 180 C GLY A 11 -0.272 -4.375 -4.403 1.00 0.00 C ATOM 181 O GLY A 11 0.503 -4.956 -5.168 1.00 0.00 O ATOM 0 H GLY A 11 -0.907 -7.147 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.350 -4.588 -3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.276 -5.129 -2.672 1.00 0.00 H new ATOM 185 N THR A 12 -0.162 -3.092 -4.100 1.00 0.00 N ATOM 186 CA THR A 12 0.899 -2.264 -4.644 1.00 0.00 C ATOM 187 C THR A 12 1.622 -1.514 -3.532 1.00 0.00 C ATOM 188 O THR A 12 0.987 -0.953 -2.638 1.00 0.00 O ATOM 189 CB THR A 12 0.341 -1.261 -5.668 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.962 -0.816 -5.261 1.00 0.00 O ATOM 191 CG2 THR A 12 0.266 -1.881 -7.055 1.00 0.00 C ATOM 0 H THR A 12 -0.800 -2.599 -3.475 1.00 0.00 H new ATOM 0 HA THR A 12 1.608 -2.921 -5.147 1.00 0.00 H new ATOM 0 HB THR A 12 1.017 -0.407 -5.711 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.309 -0.177 -5.917 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.132 -1.150 -7.759 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.264 -2.185 -7.372 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.388 -2.753 -7.029 1.00 0.00 H new ATOM 199 N CYS A 13 2.947 -1.517 -3.579 1.00 0.00 N ATOM 200 CA CYS A 13 3.739 -0.839 -2.565 1.00 0.00 C ATOM 201 C CYS A 13 3.781 0.658 -2.845 1.00 0.00 C ATOM 202 O CYS A 13 4.417 1.105 -3.803 1.00 0.00 O ATOM 203 CB CYS A 13 5.162 -1.402 -2.523 1.00 0.00 C ATOM 204 SG CYS A 13 5.265 -3.158 -2.938 1.00 0.00 S ATOM 0 H CYS A 13 3.493 -1.980 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 13 3.270 -1.008 -1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.787 -0.837 -3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.574 -1.249 -1.525 1.00 0.00 H new ATOM 0 HG CYS A 13 5.761 -3.814 -1.931 1.00 0.00 H new ATOM 210 N LYS A 14 3.087 1.421 -2.018 1.00 0.00 N ATOM 211 CA LYS A 14 3.072 2.868 -2.142 1.00 0.00 C ATOM 212 C LYS A 14 3.286 3.498 -0.771 1.00 0.00 C ATOM 213 O LYS A 14 3.349 2.792 0.238 1.00 0.00 O ATOM 214 CB LYS A 14 1.760 3.355 -2.762 1.00 0.00 C ATOM 215 CG LYS A 14 0.538 3.043 -1.922 1.00 0.00 C ATOM 216 CD LYS A 14 -0.739 3.553 -2.567 1.00 0.00 C ATOM 217 CE LYS A 14 -1.066 2.801 -3.847 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.333 3.278 -4.454 1.00 0.00 N ATOM 0 H LYS A 14 2.523 1.059 -1.249 1.00 0.00 H new ATOM 0 HA LYS A 14 3.881 3.171 -2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.819 4.432 -2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.641 2.899 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.465 1.966 -1.774 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.651 3.493 -0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.566 3.451 -1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.636 4.616 -2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.251 2.925 -4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.143 1.735 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.762 2.511 -5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.990 3.570 -3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.137 4.088 -5.076 1.00 0.00 H new ATOM 232 N ASN A 15 3.416 4.811 -0.729 1.00 0.00 N ATOM 233 CA ASN A 15 3.674 5.498 0.519 1.00 0.00 C ATOM 234 C ASN A 15 2.372 5.877 1.209 1.00 0.00 C ATOM 235 O ASN A 15 2.158 5.535 2.373 1.00 0.00 O ATOM 236 CB ASN A 15 4.526 6.739 0.264 1.00 0.00 C ATOM 237 CG ASN A 15 5.929 6.406 -0.203 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.179 6.282 -1.401 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.854 6.262 0.734 1.00 0.00 N ATOM 0 H ASN A 15 3.347 5.421 -1.544 1.00 0.00 H new ATOM 0 HA ASN A 15 4.220 4.824 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.037 7.361 -0.486 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.583 7.328 1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.815 6.040 0.472 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.606 6.373 1.717 1.00 0.00 H new ATOM 246 N ASN A 16 1.492 6.566 0.491 1.00 0.00 N ATOM 247 CA ASN A 16 0.215 6.985 1.061 1.00 0.00 C ATOM 248 C ASN A 16 -0.932 6.218 0.411 1.00 0.00 C ATOM 249 O ASN A 16 -1.016 6.121 -0.815 1.00 0.00 O ATOM 250 CB ASN A 16 0.017 8.505 0.912 1.00 0.00 C ATOM 251 CG ASN A 16 -0.183 8.960 -0.524 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.311 9.085 -0.998 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.909 9.216 -1.224 1.00 0.00 N ATOM 0 H ASN A 16 1.637 6.845 -0.479 1.00 0.00 H new ATOM 0 HA ASN A 16 0.222 6.755 2.126 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.847 8.809 1.503 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.884 9.017 1.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.833 9.529 -2.192 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.828 9.101 -0.796 1.00 0.00 H new ATOM 260 N CYS A 17 -1.800 5.657 1.243 1.00 0.00 N ATOM 261 CA CYS A 17 -2.906 4.837 0.765 1.00 0.00 C ATOM 262 C CYS A 17 -3.968 5.693 0.088 1.00 0.00 C ATOM 263 O CYS A 17 -4.344 6.753 0.592 1.00 0.00 O ATOM 264 CB CYS A 17 -3.526 4.065 1.931 1.00 0.00 C ATOM 265 SG CYS A 17 -2.336 3.097 2.887 1.00 0.00 S ATOM 0 H CYS A 17 -1.759 5.756 2.257 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.515 4.132 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.023 4.770 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.295 3.396 1.543 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.233 2.973 2.210 1.00 0.00 H new ATOM 271 N GLY A 18 -4.445 5.224 -1.054 1.00 0.00 N ATOM 272 CA GLY A 18 -5.457 5.941 -1.797 1.00 0.00 C ATOM 273 C GLY A 18 -6.857 5.563 -1.364 1.00 0.00 C ATOM 274 O GLY A 18 -7.054 5.075 -0.249 1.00 0.00 O ATOM 0 H GLY A 18 -4.144 4.349 -1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.314 7.013 -1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.339 5.735 -2.861 1.00 0.00 H new ATOM 278 N LYS A 19 -7.825 5.799 -2.244 1.00 0.00 N ATOM 279 CA LYS A 19 -9.233 5.547 -1.937 1.00 0.00 C ATOM 280 C LYS A 19 -9.488 4.118 -1.441 1.00 0.00 C ATOM 281 O LYS A 19 -9.355 3.143 -2.182 1.00 0.00 O ATOM 282 CB LYS A 19 -10.135 5.893 -3.141 1.00 0.00 C ATOM 283 CG LYS A 19 -9.527 5.643 -4.523 1.00 0.00 C ATOM 284 CD LYS A 19 -9.454 4.166 -4.877 1.00 0.00 C ATOM 285 CE LYS A 19 -9.017 3.955 -6.317 1.00 0.00 C ATOM 286 NZ LYS A 19 -7.668 4.519 -6.582 1.00 0.00 N ATOM 0 H LYS A 19 -7.661 6.167 -3.181 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.495 6.209 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.055 5.314 -3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.413 6.945 -3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.120 6.163 -5.275 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.525 6.070 -4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.755 3.665 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.430 3.706 -4.721 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.014 2.888 -6.541 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.741 4.419 -6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.361 4.250 -7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.705 5.556 -6.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.993 4.146 -5.884 1.00 0.00 H new ATOM 300 N ASN A 20 -9.843 4.026 -0.160 1.00 0.00 N ATOM 301 CA ASN A 20 -10.175 2.757 0.492 1.00 0.00 C ATOM 302 C ASN A 20 -9.037 1.745 0.336 1.00 0.00 C ATOM 303 O ASN A 20 -9.237 0.623 -0.133 1.00 0.00 O ATOM 304 CB ASN A 20 -11.489 2.191 -0.067 1.00 0.00 C ATOM 305 CG ASN A 20 -12.117 1.149 0.845 1.00 0.00 C ATOM 306 OD1 ASN A 20 -11.961 1.194 2.065 1.00 0.00 O ATOM 307 ND2 ASN A 20 -12.840 0.209 0.260 1.00 0.00 N ATOM 0 H ASN A 20 -9.909 4.834 0.459 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.309 2.948 1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -12.195 3.007 -0.219 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.301 1.746 -1.044 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.291 -0.512 0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.946 0.205 -0.754 1.00 0.00 H new ATOM 314 N GLU A 21 -7.837 2.161 0.713 1.00 0.00 N ATOM 315 CA GLU A 21 -6.670 1.289 0.674 1.00 0.00 C ATOM 316 C GLU A 21 -6.079 1.129 2.063 1.00 0.00 C ATOM 317 O GLU A 21 -6.065 2.073 2.854 1.00 0.00 O ATOM 318 CB GLU A 21 -5.604 1.839 -0.277 1.00 0.00 C ATOM 319 CG GLU A 21 -5.831 1.453 -1.725 1.00 0.00 C ATOM 320 CD GLU A 21 -4.698 1.856 -2.640 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.311 3.041 -2.638 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.201 0.992 -3.388 1.00 0.00 O ATOM 0 H GLU A 21 -7.644 3.104 1.052 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.996 0.315 0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.583 2.926 -0.198 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.625 1.477 0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.972 0.374 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.753 1.916 -2.076 1.00 0.00 H new ATOM 329 N GLU A 22 -5.595 -0.064 2.357 1.00 0.00 N ATOM 330 CA GLU A 22 -5.022 -0.343 3.669 1.00 0.00 C ATOM 331 C GLU A 22 -3.554 -0.744 3.559 1.00 0.00 C ATOM 332 O GLU A 22 -3.115 -1.236 2.520 1.00 0.00 O ATOM 333 CB GLU A 22 -5.816 -1.447 4.363 1.00 0.00 C ATOM 334 CG GLU A 22 -5.931 -2.720 3.547 1.00 0.00 C ATOM 335 CD GLU A 22 -6.634 -3.822 4.300 1.00 0.00 C ATOM 336 OE1 GLU A 22 -7.823 -3.664 4.623 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.002 -4.861 4.565 1.00 0.00 O ATOM 0 H GLU A 22 -5.585 -0.854 1.712 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.079 0.569 4.263 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.342 -1.679 5.317 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.817 -1.077 4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.473 -2.510 2.625 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.935 -3.057 3.261 1.00 0.00 H new ATOM 344 N LEU A 23 -2.805 -0.530 4.639 1.00 0.00 N ATOM 345 CA LEU A 23 -1.394 -0.883 4.684 1.00 0.00 C ATOM 346 C LEU A 23 -1.243 -2.296 5.230 1.00 0.00 C ATOM 347 O LEU A 23 -1.444 -2.543 6.420 1.00 0.00 O ATOM 348 CB LEU A 23 -0.630 0.125 5.550 1.00 0.00 C ATOM 349 CG LEU A 23 0.600 0.769 4.897 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.392 0.908 3.401 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.875 2.127 5.522 1.00 0.00 C ATOM 0 H LEU A 23 -3.158 -0.110 5.499 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.975 -0.851 3.678 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.318 0.917 5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.312 -0.377 6.464 1.00 0.00 H new ATOM 0 HG LEU A 23 1.463 0.125 5.067 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.273 1.366 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.232 -0.077 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.479 1.535 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.750 2.574 5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.012 2.777 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.060 2.006 6.589 1.00 0.00 H new ATOM 363 N ILE A 24 -0.893 -3.214 4.347 1.00 0.00 N ATOM 364 CA ILE A 24 -0.987 -4.642 4.628 1.00 0.00 C ATOM 365 C ILE A 24 0.392 -5.275 4.804 1.00 0.00 C ATOM 366 O ILE A 24 0.523 -6.329 5.423 1.00 0.00 O ATOM 367 CB ILE A 24 -1.785 -5.336 3.486 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.899 -5.631 2.273 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.918 -4.417 3.083 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.449 -7.074 2.180 1.00 0.00 C ATOM 0 H ILE A 24 -0.536 -2.995 3.417 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.516 -4.780 5.571 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.166 -6.291 3.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.444 -5.371 1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.020 -4.988 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.495 -4.880 2.282 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.566 -4.240 3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.510 -3.468 2.735 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.174 -7.204 1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.124 -7.334 3.070 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.322 -7.723 2.108 1.00 0.00 H new ATOM 382 N ALA A 25 1.424 -4.625 4.283 1.00 0.00 N ATOM 383 CA ALA A 25 2.781 -5.155 4.397 1.00 0.00 C ATOM 384 C ALA A 25 3.799 -4.055 4.219 1.00 0.00 C ATOM 385 O ALA A 25 3.472 -2.975 3.739 1.00 0.00 O ATOM 386 CB ALA A 25 3.016 -6.266 3.380 1.00 0.00 C ATOM 0 H ALA A 25 1.352 -3.739 3.782 1.00 0.00 H new ATOM 0 HA ALA A 25 2.897 -5.575 5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.033 -6.645 3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.307 -7.075 3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.876 -5.873 2.373 1.00 0.00 H new ATOM 392 N LEU A 26 5.027 -4.332 4.612 1.00 0.00 N ATOM 393 CA LEU A 26 6.094 -3.355 4.539 1.00 0.00 C ATOM 394 C LEU A 26 7.152 -3.812 3.554 1.00 0.00 C ATOM 395 O LEU A 26 7.581 -4.962 3.559 1.00 0.00 O ATOM 396 CB LEU A 26 6.651 -3.118 5.950 1.00 0.00 C ATOM 397 CG LEU A 26 7.868 -2.181 6.131 1.00 0.00 C ATOM 398 CD1 LEU A 26 9.166 -2.847 5.698 1.00 0.00 C ATOM 399 CD2 LEU A 26 7.669 -0.860 5.392 1.00 0.00 C ATOM 0 H LEU A 26 5.312 -5.236 4.989 1.00 0.00 H new ATOM 0 HA LEU A 26 5.718 -2.402 4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.839 -2.724 6.562 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.920 -4.090 6.364 1.00 0.00 H new ATOM 0 HG LEU A 26 7.945 -1.966 7.197 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.996 -2.155 5.841 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.333 -3.742 6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.100 -3.122 4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.543 -0.225 5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.538 -1.055 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.784 -0.356 5.780 1.00 0.00 H new ATOM 411 N CYS A 27 7.547 -2.890 2.712 1.00 0.00 N ATOM 412 CA CYS A 27 8.495 -3.158 1.646 1.00 0.00 C ATOM 413 C CYS A 27 9.744 -2.303 1.807 1.00 0.00 C ATOM 414 O CYS A 27 9.855 -1.517 2.751 1.00 0.00 O ATOM 415 CB CYS A 27 7.837 -2.891 0.292 1.00 0.00 C ATOM 416 SG CYS A 27 6.618 -4.138 -0.179 1.00 0.00 S ATOM 0 H CYS A 27 7.221 -1.924 2.743 1.00 0.00 H new ATOM 0 HA CYS A 27 8.794 -4.205 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.353 -1.914 0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.610 -2.843 -0.475 1.00 0.00 H new ATOM 0 HG CYS A 27 5.446 -3.788 0.262 1.00 0.00 H new ATOM 422 N GLN A 28 10.682 -2.455 0.888 1.00 0.00 N ATOM 423 CA GLN A 28 11.915 -1.688 0.933 1.00 0.00 C ATOM 424 C GLN A 28 11.651 -0.254 0.492 1.00 0.00 C ATOM 425 O GLN A 28 10.567 0.057 -0.009 1.00 0.00 O ATOM 426 CB GLN A 28 12.977 -2.334 0.051 1.00 0.00 C ATOM 427 CG GLN A 28 13.191 -3.808 0.359 1.00 0.00 C ATOM 428 CD GLN A 28 14.125 -4.501 -0.616 1.00 0.00 C ATOM 429 OE1 GLN A 28 14.823 -5.448 -0.255 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.136 -4.049 -1.860 1.00 0.00 N ATOM 0 H GLN A 28 10.614 -3.102 0.102 1.00 0.00 H new ATOM 0 HA GLN A 28 12.286 -1.676 1.958 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.688 -2.225 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.920 -1.802 0.178 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.594 -3.906 1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.227 -4.317 0.350 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.543 -3.261 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.737 -4.488 -2.557 1.00 0.00 H new ATOM 439 N LYS A 29 12.642 0.613 0.692 1.00 0.00 N ATOM 440 CA LYS A 29 12.519 2.043 0.380 1.00 0.00 C ATOM 441 C LYS A 29 11.478 2.709 1.281 1.00 0.00 C ATOM 442 O LYS A 29 11.048 3.833 1.022 1.00 0.00 O ATOM 443 CB LYS A 29 12.132 2.248 -1.085 1.00 0.00 C ATOM 444 CG LYS A 29 13.103 1.637 -2.082 1.00 0.00 C ATOM 445 CD LYS A 29 12.594 1.781 -3.510 1.00 0.00 C ATOM 446 CE LYS A 29 11.236 1.112 -3.701 1.00 0.00 C ATOM 447 NZ LYS A 29 11.281 -0.347 -3.410 1.00 0.00 N ATOM 0 H LYS A 29 13.551 0.349 1.073 1.00 0.00 H new ATOM 0 HA LYS A 29 13.490 2.505 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.143 1.820 -1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.053 3.317 -1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.075 2.121 -1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.249 0.582 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.516 2.838 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.315 1.341 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.504 1.588 -3.049 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.898 1.266 -4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.377 -0.783 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.053 -0.785 -3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.444 -0.493 -2.393 1.00 0.00 H new ATOM 461 N SER A 30 11.079 1.987 2.326 1.00 0.00 N ATOM 462 CA SER A 30 10.080 2.448 3.297 1.00 0.00 C ATOM 463 C SER A 30 8.661 2.401 2.717 1.00 0.00 C ATOM 464 O SER A 30 7.725 2.956 3.298 1.00 0.00 O ATOM 465 CB SER A 30 10.406 3.861 3.799 1.00 0.00 C ATOM 466 OG SER A 30 11.743 3.938 4.269 1.00 0.00 O ATOM 0 H SER A 30 11.442 1.055 2.528 1.00 0.00 H new ATOM 0 HA SER A 30 10.118 1.763 4.144 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.258 4.580 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.719 4.134 4.600 1.00 0.00 H new ATOM 0 HG SER A 30 11.928 4.848 4.582 1.00 0.00 H new ATOM 472 N LEU A 31 8.504 1.738 1.574 1.00 0.00 N ATOM 473 CA LEU A 31 7.194 1.555 0.962 1.00 0.00 C ATOM 474 C LEU A 31 6.385 0.518 1.731 1.00 0.00 C ATOM 475 O LEU A 31 6.950 -0.342 2.397 1.00 0.00 O ATOM 476 CB LEU A 31 7.359 1.106 -0.499 1.00 0.00 C ATOM 477 CG LEU A 31 7.645 2.216 -1.518 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.382 2.993 -1.825 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.717 3.170 -1.030 1.00 0.00 C ATOM 0 H LEU A 31 9.273 1.317 1.052 1.00 0.00 H new ATOM 0 HA LEU A 31 6.661 2.505 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.171 0.380 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.450 0.587 -0.803 1.00 0.00 H new ATOM 0 HG LEU A 31 8.007 1.731 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.604 3.776 -2.550 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.631 2.319 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.000 3.444 -0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.888 3.940 -1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.393 3.637 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.642 2.620 -0.857 1.00 0.00 H new ATOM 491 N LYS A 32 5.067 0.608 1.653 1.00 0.00 N ATOM 492 CA LYS A 32 4.198 -0.408 2.236 1.00 0.00 C ATOM 493 C LYS A 32 3.154 -0.840 1.218 1.00 0.00 C ATOM 494 O LYS A 32 2.786 -0.076 0.325 1.00 0.00 O ATOM 495 CB LYS A 32 3.499 0.094 3.505 1.00 0.00 C ATOM 496 CG LYS A 32 4.379 0.163 4.744 1.00 0.00 C ATOM 497 CD LYS A 32 3.792 -0.623 5.911 1.00 0.00 C ATOM 498 CE LYS A 32 4.618 -0.459 7.178 1.00 0.00 C ATOM 499 NZ LYS A 32 4.781 0.967 7.568 1.00 0.00 N ATOM 0 H LYS A 32 4.573 1.373 1.193 1.00 0.00 H new ATOM 0 HA LYS A 32 4.824 -1.256 2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.095 1.087 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.652 -0.558 3.716 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.369 -0.227 4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.509 1.205 5.038 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.771 -0.289 6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.738 -1.679 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.141 -1.003 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.601 -0.907 7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.105 1.022 8.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.483 1.419 6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.869 1.459 7.475 1.00 0.00 H new ATOM 513 N CYS A 33 2.680 -2.063 1.358 1.00 0.00 N ATOM 514 CA CYS A 33 1.730 -2.626 0.425 1.00 0.00 C ATOM 515 C CYS A 33 0.323 -2.148 0.730 1.00 0.00 C ATOM 516 O CYS A 33 -0.200 -2.394 1.813 1.00 0.00 O ATOM 517 CB CYS A 33 1.784 -4.143 0.505 1.00 0.00 C ATOM 518 SG CYS A 33 3.414 -4.832 0.154 1.00 0.00 S ATOM 0 H CYS A 33 2.943 -2.690 2.119 1.00 0.00 H new ATOM 0 HA CYS A 33 1.993 -2.298 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.474 -4.456 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.064 -4.561 -0.199 1.00 0.00 H new ATOM 0 HG CYS A 33 3.426 -5.328 -1.048 1.00 0.00 H new ATOM 524 N CYS A 34 -0.277 -1.457 -0.219 1.00 0.00 N ATOM 525 CA CYS A 34 -1.658 -1.040 -0.092 1.00 0.00 C ATOM 526 C CYS A 34 -2.552 -1.937 -0.931 1.00 0.00 C ATOM 527 O CYS A 34 -2.272 -2.186 -2.107 1.00 0.00 O ATOM 528 CB CYS A 34 -1.826 0.417 -0.521 1.00 0.00 C ATOM 529 SG CYS A 34 -0.973 1.601 0.542 1.00 0.00 S ATOM 0 H CYS A 34 0.173 -1.172 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.948 -1.125 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.457 0.529 -1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.889 0.660 -0.538 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.764 1.966 1.507 1.00 0.00 H new ATOM 535 N ARG A 35 -3.602 -2.451 -0.317 1.00 0.00 N ATOM 536 CA ARG A 35 -4.593 -3.227 -1.041 1.00 0.00 C ATOM 537 C ARG A 35 -5.798 -2.349 -1.323 1.00 0.00 C ATOM 538 O ARG A 35 -6.367 -1.748 -0.403 1.00 0.00 O ATOM 539 CB ARG A 35 -4.999 -4.478 -0.253 1.00 0.00 C ATOM 540 CG ARG A 35 -3.812 -5.361 0.098 1.00 0.00 C ATOM 541 CD ARG A 35 -4.192 -6.567 0.958 1.00 0.00 C ATOM 542 NE ARG A 35 -5.263 -6.292 1.918 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.175 -7.194 2.284 1.00 0.00 C ATOM 544 NH1 ARG A 35 -6.207 -8.390 1.712 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.063 -6.897 3.219 1.00 0.00 N ATOM 0 H ARG A 35 -3.791 -2.346 0.680 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.164 -3.566 -1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.506 -4.176 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.715 -5.055 -0.838 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.344 -5.712 -0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.068 -4.765 0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.502 -7.384 0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.310 -6.908 1.499 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.314 -5.360 2.329 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.531 -8.626 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.908 -9.074 1.998 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.051 -5.978 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.760 -7.587 3.498 1.00 0.00 H new ATOM 559 N THR A 36 -6.144 -2.250 -2.596 1.00 0.00 N ATOM 560 CA THR A 36 -7.258 -1.430 -3.036 1.00 0.00 C ATOM 561 C THR A 36 -8.569 -2.158 -2.785 1.00 0.00 C ATOM 562 O THR A 36 -9.027 -2.952 -3.607 1.00 0.00 O ATOM 563 CB THR A 36 -7.116 -1.086 -4.531 1.00 0.00 C ATOM 564 OG1 THR A 36 -5.754 -0.722 -4.821 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.038 0.061 -4.917 1.00 0.00 C ATOM 0 H THR A 36 -5.661 -2.736 -3.352 1.00 0.00 H new ATOM 0 HA THR A 36 -7.255 -0.500 -2.467 1.00 0.00 H new ATOM 0 HB THR A 36 -7.395 -1.966 -5.110 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.429 -0.100 -4.137 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.918 0.283 -5.977 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.072 -0.222 -4.721 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.785 0.944 -4.330 1.00 0.00 H new ATOM 573 N ILE A 37 -9.149 -1.894 -1.629 1.00 0.00 N ATOM 574 CA ILE A 37 -10.340 -2.582 -1.188 1.00 0.00 C ATOM 575 C ILE A 37 -11.549 -2.224 -2.045 1.00 0.00 C ATOM 576 O ILE A 37 -11.907 -1.051 -2.185 1.00 0.00 O ATOM 577 CB ILE A 37 -10.617 -2.253 0.286 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.372 -2.579 1.130 1.00 0.00 C ATOM 579 CG2 ILE A 37 -11.847 -2.992 0.786 1.00 0.00 C ATOM 580 CD1 ILE A 37 -8.810 -3.971 0.907 1.00 0.00 C ATOM 0 H ILE A 37 -8.804 -1.195 -0.971 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.168 -3.653 -1.295 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.827 -1.188 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.596 -1.847 0.908 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.623 -2.467 2.185 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.021 -2.742 1.832 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.714 -2.699 0.193 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.690 -4.066 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.935 -4.116 1.541 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.567 -4.714 1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.523 -4.084 -0.138 1.00 0.00 H new