USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=12 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 -93:sc= -0.324! USER MOD Set 1.2: A 34 CYS SG : rot -145:sc= -0.467! USER MOD Set 2.1: A 6 CYS SG : rot -68:sc= 2.49 USER MOD Set 2.2: A 13 CYS SG : rot -0:sc= 2.06 USER MOD Set 2.3: A 27 CYS SG : rot -169:sc= 1.43 USER MOD Set 2.4: A 33 CYS SG : rot 71:sc= -1.48! USER MOD Single : A 7 ASN : amide:sc= -0.0745 K(o=-0.075,f=-0.69!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.029 (180deg=-0.258) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= 1.15 (180deg=-0.643!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0996 X(o=-0.1,f=-0.027) USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0239) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -32:sc= 0.371 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 2.666 -8.743 -1.719 1.00 0.00 N ATOM 91 CA CYS A 6 2.009 -7.655 -2.442 1.00 0.00 C ATOM 92 C CYS A 6 1.271 -8.188 -3.675 1.00 0.00 C ATOM 93 O CYS A 6 0.097 -7.873 -3.899 1.00 0.00 O ATOM 94 CB CYS A 6 3.048 -6.604 -2.868 1.00 0.00 C ATOM 95 SG CYS A 6 2.356 -4.975 -3.232 1.00 0.00 S ATOM 0 HA CYS A 6 1.280 -7.192 -1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.789 -6.502 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.574 -6.968 -3.751 1.00 0.00 H new ATOM 0 HG CYS A 6 1.632 -5.042 -4.310 1.00 0.00 H new ATOM 101 N ASN A 7 1.968 -9.007 -4.457 1.00 0.00 N ATOM 102 CA ASN A 7 1.413 -9.623 -5.663 1.00 0.00 C ATOM 103 C ASN A 7 0.180 -10.445 -5.319 1.00 0.00 C ATOM 104 O ASN A 7 -0.831 -10.409 -6.020 1.00 0.00 O ATOM 105 CB ASN A 7 2.473 -10.534 -6.294 1.00 0.00 C ATOM 106 CG ASN A 7 2.159 -10.948 -7.724 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.003 -11.046 -8.132 1.00 0.00 O ATOM 108 ND2 ASN A 7 3.204 -11.198 -8.497 1.00 0.00 N ATOM 0 H ASN A 7 2.938 -9.265 -4.273 1.00 0.00 H new ATOM 0 HA ASN A 7 1.127 -8.839 -6.365 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.435 -10.021 -6.278 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.579 -11.430 -5.682 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.065 -11.483 -9.467 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.149 -11.106 -8.123 1.00 0.00 H new ATOM 115 N LYS A 8 0.276 -11.159 -4.211 1.00 0.00 N ATOM 116 CA LYS A 8 -0.766 -12.077 -3.776 1.00 0.00 C ATOM 117 C LYS A 8 -2.043 -11.331 -3.375 1.00 0.00 C ATOM 118 O LYS A 8 -3.143 -11.879 -3.464 1.00 0.00 O ATOM 119 CB LYS A 8 -0.232 -12.909 -2.611 1.00 0.00 C ATOM 120 CG LYS A 8 -1.029 -14.167 -2.324 1.00 0.00 C ATOM 121 CD LYS A 8 -0.110 -15.295 -1.887 1.00 0.00 C ATOM 122 CE LYS A 8 0.677 -14.930 -0.639 1.00 0.00 C ATOM 123 NZ LYS A 8 1.785 -15.887 -0.381 1.00 0.00 N ATOM 0 H LYS A 8 1.080 -11.119 -3.585 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.032 -12.732 -4.605 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.800 -13.188 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.218 -12.290 -1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.765 -13.968 -1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.581 -14.465 -3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.700 -16.191 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.581 -15.535 -2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.084 -13.925 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.006 -14.911 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.297 -15.602 0.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.395 -16.843 -0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.439 -15.887 -1.189 1.00 0.00 H new ATOM 137 N LEU A 9 -1.900 -10.085 -2.937 1.00 0.00 N ATOM 138 CA LEU A 9 -3.057 -9.269 -2.577 1.00 0.00 C ATOM 139 C LEU A 9 -3.450 -8.344 -3.719 1.00 0.00 C ATOM 140 O LEU A 9 -4.450 -7.628 -3.630 1.00 0.00 O ATOM 141 CB LEU A 9 -2.789 -8.424 -1.326 1.00 0.00 C ATOM 142 CG LEU A 9 -2.860 -9.159 0.016 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.167 -9.920 0.153 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.674 -10.087 0.184 1.00 0.00 C ATOM 0 H LEU A 9 -1.000 -9.619 -2.823 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.873 -9.961 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.799 -7.978 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.507 -7.605 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.823 -8.413 0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.191 -10.432 1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.002 -9.222 0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.248 -10.652 -0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.745 -10.598 1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.671 -10.823 -0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.751 -9.508 0.149 1.00 0.00 H new ATOM 156 N LYS A 10 -2.645 -8.356 -4.780 1.00 0.00 N ATOM 157 CA LYS A 10 -2.874 -7.509 -5.949 1.00 0.00 C ATOM 158 C LYS A 10 -2.733 -6.044 -5.567 1.00 0.00 C ATOM 159 O LYS A 10 -3.331 -5.162 -6.184 1.00 0.00 O ATOM 160 CB LYS A 10 -4.255 -7.757 -6.583 1.00 0.00 C ATOM 161 CG LYS A 10 -4.408 -9.114 -7.257 1.00 0.00 C ATOM 162 CD LYS A 10 -4.554 -10.243 -6.250 1.00 0.00 C ATOM 163 CE LYS A 10 -4.707 -11.588 -6.937 1.00 0.00 C ATOM 164 NZ LYS A 10 -5.914 -11.637 -7.805 1.00 0.00 N ATOM 0 H LYS A 10 -1.819 -8.950 -4.854 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.121 -7.768 -6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.018 -7.662 -5.810 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.448 -6.976 -7.319 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.281 -9.097 -7.910 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.541 -9.303 -7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.681 -10.264 -5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.421 -10.057 -5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.820 -11.791 -7.537 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.769 -12.374 -6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.115 -12.624 -8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.727 -11.241 -7.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.745 -11.080 -8.667 1.00 0.00 H new ATOM 178 N GLY A 11 -1.934 -5.796 -4.542 1.00 0.00 N ATOM 179 CA GLY A 11 -1.733 -4.449 -4.068 1.00 0.00 C ATOM 180 C GLY A 11 -0.466 -3.848 -4.621 1.00 0.00 C ATOM 181 O GLY A 11 0.268 -4.507 -5.360 1.00 0.00 O ATOM 0 H GLY A 11 -1.419 -6.511 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.584 -3.831 -4.354 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.691 -4.449 -2.979 1.00 0.00 H new ATOM 185 N THR A 12 -0.194 -2.612 -4.260 1.00 0.00 N ATOM 186 CA THR A 12 0.986 -1.922 -4.746 1.00 0.00 C ATOM 187 C THR A 12 1.804 -1.399 -3.573 1.00 0.00 C ATOM 188 O THR A 12 1.250 -1.073 -2.520 1.00 0.00 O ATOM 189 CB THR A 12 0.591 -0.742 -5.653 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.514 -1.123 -6.486 1.00 0.00 O ATOM 191 CG2 THR A 12 1.756 -0.307 -6.530 1.00 0.00 C ATOM 0 H THR A 12 -0.776 -2.061 -3.629 1.00 0.00 H new ATOM 0 HA THR A 12 1.581 -2.630 -5.323 1.00 0.00 H new ATOM 0 HB THR A 12 0.308 0.096 -5.016 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.765 -0.370 -7.061 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.446 0.528 -7.159 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.590 0.003 -5.900 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.068 -1.140 -7.160 1.00 0.00 H new ATOM 199 N CYS A 13 3.116 -1.333 -3.743 1.00 0.00 N ATOM 200 CA CYS A 13 3.972 -0.764 -2.719 1.00 0.00 C ATOM 201 C CYS A 13 4.037 0.740 -2.918 1.00 0.00 C ATOM 202 O CYS A 13 4.742 1.230 -3.802 1.00 0.00 O ATOM 203 CB CYS A 13 5.380 -1.364 -2.762 1.00 0.00 C ATOM 204 SG CYS A 13 5.413 -3.162 -2.968 1.00 0.00 S ATOM 0 H CYS A 13 3.606 -1.664 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 13 3.551 -0.997 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.934 -0.905 -3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.902 -1.105 -1.841 1.00 0.00 H new ATOM 0 HG CYS A 13 4.196 -3.613 -3.040 1.00 0.00 H new ATOM 210 N LYS A 14 3.268 1.462 -2.127 1.00 0.00 N ATOM 211 CA LYS A 14 3.210 2.906 -2.234 1.00 0.00 C ATOM 212 C LYS A 14 3.546 3.542 -0.894 1.00 0.00 C ATOM 213 O LYS A 14 3.700 2.840 0.107 1.00 0.00 O ATOM 214 CB LYS A 14 1.828 3.359 -2.717 1.00 0.00 C ATOM 215 CG LYS A 14 0.687 2.872 -1.839 1.00 0.00 C ATOM 216 CD LYS A 14 -0.661 3.385 -2.321 1.00 0.00 C ATOM 217 CE LYS A 14 -1.017 2.851 -3.698 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.340 3.346 -4.155 1.00 0.00 N ATOM 0 H LYS A 14 2.671 1.069 -1.399 1.00 0.00 H new ATOM 0 HA LYS A 14 3.946 3.231 -2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.805 4.448 -2.757 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.672 2.999 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.677 1.782 -1.828 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.854 3.199 -0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.434 3.095 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.645 4.475 -2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.250 3.149 -4.413 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.025 1.761 -3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.808 2.612 -4.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.930 3.572 -3.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.210 4.201 -4.732 1.00 0.00 H new ATOM 232 N ASN A 15 3.674 4.855 -0.878 1.00 0.00 N ATOM 233 CA ASN A 15 3.993 5.561 0.345 1.00 0.00 C ATOM 234 C ASN A 15 2.720 5.916 1.102 1.00 0.00 C ATOM 235 O ASN A 15 2.579 5.601 2.281 1.00 0.00 O ATOM 236 CB ASN A 15 4.796 6.824 0.039 1.00 0.00 C ATOM 237 CG ASN A 15 6.246 6.531 -0.296 1.00 0.00 C ATOM 238 OD1 ASN A 15 7.099 6.456 0.589 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.541 6.381 -1.577 1.00 0.00 N ATOM 0 H ASN A 15 3.562 5.452 -1.697 1.00 0.00 H new ATOM 0 HA ASN A 15 4.599 4.907 0.971 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.334 7.350 -0.797 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.754 7.493 0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.503 6.196 -1.861 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.806 6.450 -2.281 1.00 0.00 H new ATOM 246 N ASN A 16 1.792 6.566 0.413 1.00 0.00 N ATOM 247 CA ASN A 16 0.525 6.960 1.017 1.00 0.00 C ATOM 248 C ASN A 16 -0.639 6.210 0.372 1.00 0.00 C ATOM 249 O ASN A 16 -0.762 6.175 -0.854 1.00 0.00 O ATOM 250 CB ASN A 16 0.325 8.478 0.893 1.00 0.00 C ATOM 251 CG ASN A 16 0.398 8.980 -0.539 1.00 0.00 C ATOM 252 OD1 ASN A 16 -0.617 9.114 -1.221 1.00 0.00 O ATOM 253 ND2 ASN A 16 1.606 9.252 -1.007 1.00 0.00 N ATOM 0 H ASN A 16 1.892 6.832 -0.566 1.00 0.00 H new ATOM 0 HA ASN A 16 0.552 6.698 2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.644 8.745 1.315 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.083 8.987 1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.719 9.585 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.424 9.128 -0.410 1.00 0.00 H new ATOM 260 N CYS A 17 -1.481 5.606 1.204 1.00 0.00 N ATOM 261 CA CYS A 17 -2.616 4.823 0.722 1.00 0.00 C ATOM 262 C CYS A 17 -3.716 5.743 0.206 1.00 0.00 C ATOM 263 O CYS A 17 -3.890 6.860 0.700 1.00 0.00 O ATOM 264 CB CYS A 17 -3.167 3.939 1.844 1.00 0.00 C ATOM 265 SG CYS A 17 -1.895 3.111 2.826 1.00 0.00 S ATOM 0 H CYS A 17 -1.399 5.643 2.220 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.272 4.189 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.780 4.551 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.823 3.185 1.409 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.665 1.931 2.332 1.00 0.00 H new ATOM 271 N GLY A 18 -4.441 5.277 -0.796 1.00 0.00 N ATOM 272 CA GLY A 18 -5.507 6.059 -1.382 1.00 0.00 C ATOM 273 C GLY A 18 -6.877 5.513 -1.043 1.00 0.00 C ATOM 274 O GLY A 18 -7.045 4.817 -0.036 1.00 0.00 O ATOM 0 H GLY A 18 -4.308 4.359 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.433 7.089 -1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.385 6.080 -2.465 1.00 0.00 H new ATOM 278 N LYS A 19 -7.852 5.854 -1.876 1.00 0.00 N ATOM 279 CA LYS A 19 -9.236 5.437 -1.685 1.00 0.00 C ATOM 280 C LYS A 19 -9.360 3.928 -1.483 1.00 0.00 C ATOM 281 O LYS A 19 -8.784 3.135 -2.233 1.00 0.00 O ATOM 282 CB LYS A 19 -10.096 5.896 -2.879 1.00 0.00 C ATOM 283 CG LYS A 19 -9.557 5.484 -4.249 1.00 0.00 C ATOM 284 CD LYS A 19 -10.083 4.124 -4.695 1.00 0.00 C ATOM 285 CE LYS A 19 -9.354 3.612 -5.930 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.491 4.527 -7.092 1.00 0.00 N ATOM 0 H LYS A 19 -7.705 6.429 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.601 5.913 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.101 5.491 -2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.184 6.982 -2.850 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.833 6.237 -4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.468 5.456 -4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.969 3.406 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.149 4.199 -4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.297 3.482 -5.696 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.744 2.630 -6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.035 4.102 -7.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.499 4.685 -7.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.035 5.436 -6.874 1.00 0.00 H new ATOM 300 N ASN A 20 -10.089 3.558 -0.431 1.00 0.00 N ATOM 301 CA ASN A 20 -10.454 2.167 -0.158 1.00 0.00 C ATOM 302 C ASN A 20 -9.237 1.263 -0.003 1.00 0.00 C ATOM 303 O ASN A 20 -9.309 0.073 -0.283 1.00 0.00 O ATOM 304 CB ASN A 20 -11.362 1.624 -1.267 1.00 0.00 C ATOM 305 CG ASN A 20 -12.689 2.353 -1.349 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.823 3.350 -2.063 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.681 1.865 -0.625 1.00 0.00 N ATOM 0 H ASN A 20 -10.445 4.218 0.260 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.989 2.164 0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.848 1.706 -2.224 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.545 0.564 -1.094 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.596 2.315 -0.645 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.532 1.038 -0.047 1.00 0.00 H new ATOM 314 N GLU A 21 -8.123 1.811 0.445 1.00 0.00 N ATOM 315 CA GLU A 21 -6.926 1.006 0.627 1.00 0.00 C ATOM 316 C GLU A 21 -6.595 0.825 2.095 1.00 0.00 C ATOM 317 O GLU A 21 -6.940 1.658 2.935 1.00 0.00 O ATOM 318 CB GLU A 21 -5.730 1.630 -0.090 1.00 0.00 C ATOM 319 CG GLU A 21 -5.786 1.504 -1.600 1.00 0.00 C ATOM 320 CD GLU A 21 -4.533 2.023 -2.265 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.447 3.239 -2.513 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.621 1.223 -2.539 1.00 0.00 O ATOM 0 H GLU A 21 -8.020 2.796 0.687 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.133 0.028 0.193 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.670 2.686 0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.816 1.158 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.931 0.458 -1.870 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.649 2.053 -1.977 1.00 0.00 H new ATOM 329 N GLU A 22 -5.933 -0.279 2.388 1.00 0.00 N ATOM 330 CA GLU A 22 -5.445 -0.558 3.727 1.00 0.00 C ATOM 331 C GLU A 22 -3.965 -0.902 3.667 1.00 0.00 C ATOM 332 O GLU A 22 -3.466 -1.335 2.621 1.00 0.00 O ATOM 333 CB GLU A 22 -6.218 -1.721 4.351 1.00 0.00 C ATOM 334 CG GLU A 22 -6.083 -3.018 3.572 1.00 0.00 C ATOM 335 CD GLU A 22 -6.664 -4.209 4.301 1.00 0.00 C ATOM 336 OE1 GLU A 22 -7.779 -4.092 4.853 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.008 -5.272 4.324 1.00 0.00 O ATOM 0 H GLU A 22 -5.718 -1.007 1.706 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.592 0.328 4.344 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.864 -1.879 5.370 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.272 -1.453 4.418 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.581 -2.910 2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.029 -3.204 3.366 1.00 0.00 H new ATOM 344 N LEU A 23 -3.271 -0.707 4.780 1.00 0.00 N ATOM 345 CA LEU A 23 -1.865 -1.058 4.864 1.00 0.00 C ATOM 346 C LEU A 23 -1.737 -2.474 5.394 1.00 0.00 C ATOM 347 O LEU A 23 -2.155 -2.769 6.512 1.00 0.00 O ATOM 348 CB LEU A 23 -1.119 -0.081 5.770 1.00 0.00 C ATOM 349 CG LEU A 23 0.345 0.163 5.402 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.450 0.565 3.942 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.937 1.238 6.299 1.00 0.00 C ATOM 0 H LEU A 23 -3.660 -0.308 5.634 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.421 -1.000 3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.644 0.874 5.757 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.162 -0.454 6.793 1.00 0.00 H new ATOM 0 HG LEU A 23 0.910 -0.757 5.550 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.495 0.737 3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.050 -0.232 3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.120 1.479 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.980 1.404 6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.378 2.165 6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.879 0.917 7.339 1.00 0.00 H new ATOM 363 N ILE A 24 -1.167 -3.348 4.586 1.00 0.00 N ATOM 364 CA ILE A 24 -1.208 -4.778 4.866 1.00 0.00 C ATOM 365 C ILE A 24 0.181 -5.341 5.145 1.00 0.00 C ATOM 366 O ILE A 24 0.320 -6.399 5.750 1.00 0.00 O ATOM 367 CB ILE A 24 -1.860 -5.536 3.684 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.832 -5.916 2.618 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.930 -4.670 3.063 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.660 -7.410 2.463 1.00 0.00 C ATOM 0 H ILE A 24 -0.670 -3.097 3.731 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.810 -4.920 5.764 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.295 -6.456 4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.136 -5.490 1.662 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.129 -5.471 2.874 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.391 -5.202 2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.689 -4.438 3.810 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.484 -3.744 2.700 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.083 -7.613 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.327 -7.838 3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.612 -7.858 2.177 1.00 0.00 H new ATOM 382 N ALA A 25 1.207 -4.638 4.696 1.00 0.00 N ATOM 383 CA ALA A 25 2.575 -5.090 4.883 1.00 0.00 C ATOM 384 C ALA A 25 3.540 -3.946 4.674 1.00 0.00 C ATOM 385 O ALA A 25 3.221 -2.975 3.995 1.00 0.00 O ATOM 386 CB ALA A 25 2.894 -6.235 3.933 1.00 0.00 C ATOM 0 H ALA A 25 1.118 -3.752 4.199 1.00 0.00 H new ATOM 0 HA ALA A 25 2.682 -5.452 5.906 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.923 -6.560 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.217 -7.067 4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.771 -5.899 2.904 1.00 0.00 H new ATOM 392 N LEU A 26 4.709 -4.065 5.269 1.00 0.00 N ATOM 393 CA LEU A 26 5.715 -3.024 5.194 1.00 0.00 C ATOM 394 C LEU A 26 6.878 -3.485 4.322 1.00 0.00 C ATOM 395 O LEU A 26 7.535 -4.483 4.623 1.00 0.00 O ATOM 396 CB LEU A 26 6.204 -2.662 6.601 1.00 0.00 C ATOM 397 CG LEU A 26 5.235 -1.842 7.476 1.00 0.00 C ATOM 398 CD1 LEU A 26 4.817 -0.558 6.779 1.00 0.00 C ATOM 399 CD2 LEU A 26 4.010 -2.660 7.864 1.00 0.00 C ATOM 0 H LEU A 26 4.988 -4.880 5.815 1.00 0.00 H new ATOM 0 HA LEU A 26 5.275 -2.134 4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.441 -3.586 7.128 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.134 -2.102 6.505 1.00 0.00 H new ATOM 0 HG LEU A 26 5.768 -1.577 8.389 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.134 -0.001 7.421 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.699 0.049 6.575 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.318 -0.799 5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.347 -2.053 8.480 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.482 -2.974 6.964 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.323 -3.540 8.426 1.00 0.00 H new ATOM 411 N CYS A 27 7.126 -2.748 3.251 1.00 0.00 N ATOM 412 CA CYS A 27 8.140 -3.110 2.268 1.00 0.00 C ATOM 413 C CYS A 27 9.444 -2.358 2.532 1.00 0.00 C ATOM 414 O CYS A 27 9.568 -1.641 3.529 1.00 0.00 O ATOM 415 CB CYS A 27 7.616 -2.793 0.860 1.00 0.00 C ATOM 416 SG CYS A 27 6.241 -3.843 0.331 1.00 0.00 S ATOM 0 H CYS A 27 6.631 -1.882 3.037 1.00 0.00 H new ATOM 0 HA CYS A 27 8.347 -4.177 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.297 -1.751 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.434 -2.897 0.147 1.00 0.00 H new ATOM 0 HG CYS A 27 6.024 -3.667 -0.939 1.00 0.00 H new ATOM 422 N GLN A 28 10.417 -2.539 1.652 1.00 0.00 N ATOM 423 CA GLN A 28 11.672 -1.809 1.745 1.00 0.00 C ATOM 424 C GLN A 28 11.583 -0.511 0.960 1.00 0.00 C ATOM 425 O GLN A 28 10.586 -0.256 0.279 1.00 0.00 O ATOM 426 CB GLN A 28 12.844 -2.638 1.225 1.00 0.00 C ATOM 427 CG GLN A 28 13.044 -3.951 1.959 1.00 0.00 C ATOM 428 CD GLN A 28 14.278 -4.690 1.485 1.00 0.00 C ATOM 429 OE1 GLN A 28 15.248 -4.079 1.034 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.257 -6.006 1.591 1.00 0.00 N ATOM 0 H GLN A 28 10.362 -3.185 0.865 1.00 0.00 H new ATOM 0 HA GLN A 28 11.848 -1.591 2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.688 -2.845 0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.757 -2.047 1.303 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.127 -3.758 3.029 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.167 -4.582 1.816 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.434 -6.474 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 28 15.064 -6.555 1.294 1.00 0.00 H new ATOM 439 N LYS A 29 12.622 0.312 1.083 1.00 0.00 N ATOM 440 CA LYS A 29 12.702 1.595 0.378 1.00 0.00 C ATOM 441 C LYS A 29 11.653 2.571 0.897 1.00 0.00 C ATOM 442 O LYS A 29 11.352 3.573 0.249 1.00 0.00 O ATOM 443 CB LYS A 29 12.522 1.392 -1.124 1.00 0.00 C ATOM 444 CG LYS A 29 13.601 0.536 -1.767 1.00 0.00 C ATOM 445 CD LYS A 29 13.304 0.268 -3.234 1.00 0.00 C ATOM 446 CE LYS A 29 12.016 -0.525 -3.412 1.00 0.00 C ATOM 447 NZ LYS A 29 11.743 -0.831 -4.840 1.00 0.00 N ATOM 0 H LYS A 29 13.431 0.112 1.671 1.00 0.00 H new ATOM 0 HA LYS A 29 13.690 2.017 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.551 0.930 -1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.507 2.366 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.565 1.036 -1.676 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.681 -0.411 -1.233 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.225 1.215 -3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.134 -0.281 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.082 -1.456 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.182 0.040 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.858 -1.371 -4.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.654 0.057 -5.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.526 -1.393 -5.231 1.00 0.00 H new ATOM 461 N SER A 30 11.099 2.238 2.060 1.00 0.00 N ATOM 462 CA SER A 30 10.087 3.046 2.743 1.00 0.00 C ATOM 463 C SER A 30 8.691 2.810 2.155 1.00 0.00 C ATOM 464 O SER A 30 7.701 3.349 2.655 1.00 0.00 O ATOM 465 CB SER A 30 10.449 4.541 2.720 1.00 0.00 C ATOM 466 OG SER A 30 9.550 5.308 3.506 1.00 0.00 O ATOM 0 H SER A 30 11.343 1.386 2.564 1.00 0.00 H new ATOM 0 HA SER A 30 10.068 2.726 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.465 4.676 3.092 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.435 4.904 1.692 1.00 0.00 H new ATOM 0 HG SER A 30 8.662 4.895 3.484 1.00 0.00 H new ATOM 472 N LEU A 31 8.611 2.008 1.095 1.00 0.00 N ATOM 473 CA LEU A 31 7.331 1.615 0.538 1.00 0.00 C ATOM 474 C LEU A 31 6.666 0.576 1.424 1.00 0.00 C ATOM 475 O LEU A 31 7.338 -0.133 2.163 1.00 0.00 O ATOM 476 CB LEU A 31 7.510 1.036 -0.870 1.00 0.00 C ATOM 477 CG LEU A 31 7.836 2.047 -1.974 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.728 3.076 -2.099 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.170 2.734 -1.743 1.00 0.00 C ATOM 0 H LEU A 31 9.420 1.621 0.609 1.00 0.00 H new ATOM 0 HA LEU A 31 6.701 2.503 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.307 0.293 -0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.595 0.510 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 31 7.912 1.491 -2.908 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.978 3.785 -2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.792 2.575 -2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.618 3.608 -1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.359 3.442 -2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.145 3.266 -0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.964 1.988 -1.721 1.00 0.00 H new ATOM 491 N LYS A 32 5.348 0.520 1.385 1.00 0.00 N ATOM 492 CA LYS A 32 4.616 -0.540 2.028 1.00 0.00 C ATOM 493 C LYS A 32 3.379 -0.917 1.220 1.00 0.00 C ATOM 494 O LYS A 32 2.911 -0.146 0.380 1.00 0.00 O ATOM 495 CB LYS A 32 4.273 -0.138 3.453 1.00 0.00 C ATOM 496 CG LYS A 32 3.604 1.211 3.625 1.00 0.00 C ATOM 497 CD LYS A 32 4.625 2.323 3.811 1.00 0.00 C ATOM 498 CE LYS A 32 3.955 3.641 4.154 1.00 0.00 C ATOM 499 NZ LYS A 32 4.947 4.704 4.456 1.00 0.00 N ATOM 0 H LYS A 32 4.763 1.206 0.908 1.00 0.00 H new ATOM 0 HA LYS A 32 5.241 -1.432 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.620 -0.901 3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.191 -0.143 4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.987 1.425 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.938 1.180 4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.321 2.050 4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.210 2.438 2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.327 3.957 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.299 3.502 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.450 5.588 4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.530 4.414 5.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.557 4.855 3.627 1.00 0.00 H new ATOM 513 N CYS A 33 2.860 -2.112 1.474 1.00 0.00 N ATOM 514 CA CYS A 33 1.851 -2.703 0.614 1.00 0.00 C ATOM 515 C CYS A 33 0.465 -2.180 0.945 1.00 0.00 C ATOM 516 O CYS A 33 -0.030 -2.350 2.065 1.00 0.00 O ATOM 517 CB CYS A 33 1.867 -4.226 0.741 1.00 0.00 C ATOM 518 SG CYS A 33 0.872 -5.076 -0.509 1.00 0.00 S ATOM 0 H CYS A 33 3.124 -2.690 2.272 1.00 0.00 H new ATOM 0 HA CYS A 33 2.089 -2.422 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.897 -4.576 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.503 -4.502 1.731 1.00 0.00 H new ATOM 0 HG CYS A 33 1.456 -4.981 -1.667 1.00 0.00 H new ATOM 524 N CYS A 34 -0.151 -1.546 -0.038 1.00 0.00 N ATOM 525 CA CYS A 34 -1.517 -1.082 0.084 1.00 0.00 C ATOM 526 C CYS A 34 -2.388 -1.800 -0.938 1.00 0.00 C ATOM 527 O CYS A 34 -2.032 -1.887 -2.117 1.00 0.00 O ATOM 528 CB CYS A 34 -1.579 0.427 -0.138 1.00 0.00 C ATOM 529 SG CYS A 34 -0.389 1.358 0.852 1.00 0.00 S ATOM 0 H CYS A 34 0.282 -1.340 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.885 -1.301 1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.403 0.637 -1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.584 0.778 0.094 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.913 2.494 1.205 1.00 0.00 H new ATOM 535 N ARG A 35 -3.507 -2.339 -0.488 1.00 0.00 N ATOM 536 CA ARG A 35 -4.414 -3.051 -1.380 1.00 0.00 C ATOM 537 C ARG A 35 -5.758 -2.344 -1.440 1.00 0.00 C ATOM 538 O ARG A 35 -6.284 -1.905 -0.413 1.00 0.00 O ATOM 539 CB ARG A 35 -4.583 -4.509 -0.931 1.00 0.00 C ATOM 540 CG ARG A 35 -5.060 -4.663 0.504 1.00 0.00 C ATOM 541 CD ARG A 35 -4.975 -6.111 0.970 1.00 0.00 C ATOM 542 NE ARG A 35 -6.130 -6.904 0.556 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.946 -7.534 1.402 1.00 0.00 C ATOM 544 NH1 ARG A 35 -6.840 -7.346 2.714 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.898 -8.323 0.928 1.00 0.00 N ATOM 0 H ARG A 35 -3.811 -2.300 0.485 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.983 -3.055 -2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.294 -5.002 -1.594 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.630 -5.026 -1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.457 -4.033 1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.089 -4.314 0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.067 -6.564 0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.894 -6.135 2.057 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.324 -6.981 -0.442 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.129 -6.714 3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.470 -7.833 3.352 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.004 -8.446 -0.079 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.525 -8.808 1.570 1.00 0.00 H new ATOM 559 N THR A 36 -6.293 -2.215 -2.646 1.00 0.00 N ATOM 560 CA THR A 36 -7.582 -1.580 -2.841 1.00 0.00 C ATOM 561 C THR A 36 -8.696 -2.564 -2.515 1.00 0.00 C ATOM 562 O THR A 36 -8.914 -3.547 -3.230 1.00 0.00 O ATOM 563 CB THR A 36 -7.747 -1.059 -4.279 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.594 -0.294 -4.656 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.993 -0.191 -4.399 1.00 0.00 C ATOM 0 H THR A 36 -5.850 -2.544 -3.504 1.00 0.00 H new ATOM 0 HA THR A 36 -7.639 -0.724 -2.168 1.00 0.00 H new ATOM 0 HB THR A 36 -7.852 -1.916 -4.944 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.704 0.034 -5.573 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.090 0.167 -5.424 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.872 -0.778 -4.135 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.909 0.661 -3.724 1.00 0.00 H new ATOM 573 N ILE A 37 -9.373 -2.296 -1.420 1.00 0.00 N ATOM 574 CA ILE A 37 -10.394 -3.169 -0.890 1.00 0.00 C ATOM 575 C ILE A 37 -11.674 -3.121 -1.711 1.00 0.00 C ATOM 576 O ILE A 37 -12.234 -2.051 -1.972 1.00 0.00 O ATOM 577 CB ILE A 37 -10.671 -2.778 0.567 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.358 -2.835 1.349 1.00 0.00 C ATOM 579 CG2 ILE A 37 -11.725 -3.674 1.189 1.00 0.00 C ATOM 580 CD1 ILE A 37 -8.619 -4.149 1.197 1.00 0.00 C ATOM 0 H ILE A 37 -9.226 -1.453 -0.865 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.031 -4.196 -0.940 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.067 -1.763 0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.711 -2.023 1.017 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.566 -2.665 2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.898 -3.370 2.221 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.654 -3.588 0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.382 -4.708 1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.698 -4.118 1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.248 -4.964 1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.379 -4.312 0.146 1.00 0.00 H new