USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=13 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 6 CYS SG : rot -68:sc= 0.539! USER MOD Set 1.2: A 13 CYS SG : rot -13:sc= 1.97 USER MOD Set 1.3: A 27 CYS SG : rot -178:sc= 1.48 USER MOD Set 1.4: A 33 CYS SG : rot 80:sc= -0.337! USER MOD Set 2.1: A 17 CYS SG : rot -63:sc= 0.202! USER MOD Set 2.2: A 34 CYS SG : rot -117:sc= 1.59 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 1.22 (180deg=1.11) USER MOD Single : A 15 ASN : amide:sc= -0.0472 K(o=-0.047,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -0.0763 (180deg=-0.501) USER MOD Single : A 20 ASN : amide:sc= -0.0522 K(o=-0.052,f=-1.9!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0512) USER MOD Single : A 30 SER OG : rot -39:sc= 0.527 USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= 0.0179 (180deg=0.00302) USER MOD Single : A 36 THR OG1 : rot -43:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 3.243 -8.929 -1.760 1.00 0.00 N ATOM 91 CA CYS A 6 2.407 -7.811 -2.190 1.00 0.00 C ATOM 92 C CYS A 6 1.751 -8.146 -3.531 1.00 0.00 C ATOM 93 O CYS A 6 0.563 -7.892 -3.743 1.00 0.00 O ATOM 94 CB CYS A 6 3.257 -6.541 -2.320 1.00 0.00 C ATOM 95 SG CYS A 6 2.328 -5.045 -2.708 1.00 0.00 S ATOM 0 HA CYS A 6 1.629 -7.637 -1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.796 -6.385 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.005 -6.699 -3.097 1.00 0.00 H new ATOM 0 HG CYS A 6 1.854 -5.130 -3.915 1.00 0.00 H new ATOM 101 N ASN A 7 2.546 -8.732 -4.420 1.00 0.00 N ATOM 102 CA ASN A 7 2.071 -9.187 -5.723 1.00 0.00 C ATOM 103 C ASN A 7 0.958 -10.211 -5.565 1.00 0.00 C ATOM 104 O ASN A 7 -0.106 -10.089 -6.171 1.00 0.00 O ATOM 105 CB ASN A 7 3.228 -9.816 -6.500 1.00 0.00 C ATOM 106 CG ASN A 7 2.812 -10.347 -7.859 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.928 -9.798 -8.518 1.00 0.00 O ATOM 108 ND2 ASN A 7 3.447 -11.428 -8.281 1.00 0.00 N ATOM 0 H ASN A 7 3.538 -8.905 -4.258 1.00 0.00 H new ATOM 0 HA ASN A 7 1.681 -8.326 -6.267 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.015 -9.074 -6.632 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.652 -10.630 -5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.210 -11.838 -9.184 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.173 -11.851 -7.703 1.00 0.00 H new ATOM 115 N LYS A 8 1.217 -11.222 -4.747 1.00 0.00 N ATOM 116 CA LYS A 8 0.247 -12.284 -4.489 1.00 0.00 C ATOM 117 C LYS A 8 -1.054 -11.718 -3.929 1.00 0.00 C ATOM 118 O LYS A 8 -2.142 -12.105 -4.351 1.00 0.00 O ATOM 119 CB LYS A 8 0.820 -13.308 -3.506 1.00 0.00 C ATOM 120 CG LYS A 8 -0.096 -14.493 -3.247 1.00 0.00 C ATOM 121 CD LYS A 8 -0.335 -15.300 -4.512 1.00 0.00 C ATOM 122 CE LYS A 8 -1.299 -16.447 -4.268 1.00 0.00 C ATOM 123 NZ LYS A 8 -1.544 -17.235 -5.503 1.00 0.00 N ATOM 0 H LYS A 8 2.098 -11.331 -4.245 1.00 0.00 H new ATOM 0 HA LYS A 8 0.036 -12.774 -5.440 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.771 -13.674 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.030 -12.810 -2.559 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.344 -15.134 -2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.049 -14.138 -2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.733 -14.649 -5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.613 -15.693 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.897 -17.101 -3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.244 -16.054 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.207 -18.009 -5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.951 -16.617 -6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.646 -17.632 -5.846 1.00 0.00 H new ATOM 137 N LEU A 9 -0.933 -10.797 -2.982 1.00 0.00 N ATOM 138 CA LEU A 9 -2.097 -10.205 -2.339 1.00 0.00 C ATOM 139 C LEU A 9 -2.700 -9.100 -3.202 1.00 0.00 C ATOM 140 O LEU A 9 -3.692 -8.471 -2.826 1.00 0.00 O ATOM 141 CB LEU A 9 -1.715 -9.669 -0.961 1.00 0.00 C ATOM 142 CG LEU A 9 -1.223 -10.733 0.026 1.00 0.00 C ATOM 143 CD1 LEU A 9 -0.746 -10.086 1.313 1.00 0.00 C ATOM 144 CD2 LEU A 9 -2.320 -11.747 0.317 1.00 0.00 C ATOM 0 H LEU A 9 -0.039 -10.444 -2.642 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.855 -10.979 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.935 -8.917 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.580 -9.165 -0.530 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.383 -11.257 -0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.400 -10.857 2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.073 -9.401 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.568 -9.534 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.949 -12.493 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.181 -11.237 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.617 -12.238 -0.610 1.00 0.00 H new ATOM 156 N LYS A 10 -2.071 -8.865 -4.353 1.00 0.00 N ATOM 157 CA LYS A 10 -2.605 -7.980 -5.386 1.00 0.00 C ATOM 158 C LYS A 10 -2.652 -6.534 -4.916 1.00 0.00 C ATOM 159 O LYS A 10 -3.610 -5.809 -5.185 1.00 0.00 O ATOM 160 CB LYS A 10 -3.991 -8.442 -5.825 1.00 0.00 C ATOM 161 CG LYS A 10 -3.995 -9.848 -6.390 1.00 0.00 C ATOM 162 CD LYS A 10 -5.334 -10.178 -7.004 1.00 0.00 C ATOM 163 CE LYS A 10 -5.360 -11.585 -7.574 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.674 -11.909 -8.189 1.00 0.00 N ATOM 0 H LYS A 10 -1.174 -9.285 -4.595 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.931 -8.029 -6.241 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.670 -8.397 -4.973 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.376 -7.753 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.212 -9.944 -7.142 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.767 -10.563 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.115 -10.076 -6.250 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.558 -9.461 -7.794 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.574 -11.688 -8.322 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.143 -12.302 -6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.651 -12.878 -8.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.422 -11.835 -7.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.870 -11.241 -8.962 1.00 0.00 H new ATOM 178 N GLY A 11 -1.613 -6.119 -4.215 1.00 0.00 N ATOM 179 CA GLY A 11 -1.523 -4.747 -3.766 1.00 0.00 C ATOM 180 C GLY A 11 -0.333 -4.046 -4.380 1.00 0.00 C ATOM 181 O GLY A 11 0.513 -4.689 -5.004 1.00 0.00 O ATOM 0 H GLY A 11 -0.826 -6.710 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.437 -4.215 -4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.442 -4.722 -2.679 1.00 0.00 H new ATOM 185 N THR A 12 -0.264 -2.738 -4.222 1.00 0.00 N ATOM 186 CA THR A 12 0.867 -1.974 -4.720 1.00 0.00 C ATOM 187 C THR A 12 1.605 -1.329 -3.552 1.00 0.00 C ATOM 188 O THR A 12 0.991 -0.982 -2.540 1.00 0.00 O ATOM 189 CB THR A 12 0.408 -0.882 -5.705 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.572 -1.418 -6.608 1.00 0.00 O ATOM 191 CG2 THR A 12 1.583 -0.338 -6.506 1.00 0.00 C ATOM 0 H THR A 12 -0.978 -2.181 -3.753 1.00 0.00 H new ATOM 0 HA THR A 12 1.534 -2.656 -5.248 1.00 0.00 H new ATOM 0 HB THR A 12 -0.027 -0.068 -5.126 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.861 -0.718 -7.230 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.230 0.431 -7.193 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.318 0.092 -5.826 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.043 -1.148 -7.073 1.00 0.00 H new ATOM 199 N CYS A 13 2.912 -1.179 -3.681 1.00 0.00 N ATOM 200 CA CYS A 13 3.709 -0.586 -2.620 1.00 0.00 C ATOM 201 C CYS A 13 3.757 0.924 -2.795 1.00 0.00 C ATOM 202 O CYS A 13 4.419 1.435 -3.699 1.00 0.00 O ATOM 203 CB CYS A 13 5.128 -1.161 -2.611 1.00 0.00 C ATOM 204 SG CYS A 13 5.198 -2.945 -2.898 1.00 0.00 S ATOM 0 H CYS A 13 3.443 -1.458 -4.506 1.00 0.00 H new ATOM 0 HA CYS A 13 3.242 -0.824 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.719 -0.657 -3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.593 -0.939 -1.651 1.00 0.00 H new ATOM 0 HG CYS A 13 4.006 -3.450 -2.783 1.00 0.00 H new ATOM 210 N LYS A 14 3.035 1.631 -1.944 1.00 0.00 N ATOM 211 CA LYS A 14 2.995 3.083 -2.002 1.00 0.00 C ATOM 212 C LYS A 14 3.520 3.672 -0.717 1.00 0.00 C ATOM 213 O LYS A 14 3.825 2.954 0.237 1.00 0.00 O ATOM 214 CB LYS A 14 1.572 3.596 -2.213 1.00 0.00 C ATOM 215 CG LYS A 14 0.878 3.014 -3.404 1.00 0.00 C ATOM 216 CD LYS A 14 -0.500 3.613 -3.566 1.00 0.00 C ATOM 217 CE LYS A 14 -1.355 2.761 -4.473 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.733 3.299 -4.604 1.00 0.00 N ATOM 0 H LYS A 14 2.467 1.223 -1.202 1.00 0.00 H new ATOM 0 HA LYS A 14 3.616 3.387 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.984 3.378 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.601 4.681 -2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.468 3.199 -4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.799 1.933 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.978 3.705 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.417 4.619 -3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.893 2.704 -5.459 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.398 1.745 -4.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.297 2.667 -5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.172 3.362 -3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.697 4.246 -5.033 1.00 0.00 H new ATOM 232 N ASN A 15 3.626 4.983 -0.705 1.00 0.00 N ATOM 233 CA ASN A 15 3.933 5.710 0.505 1.00 0.00 C ATOM 234 C ASN A 15 2.652 5.970 1.278 1.00 0.00 C ATOM 235 O ASN A 15 2.669 6.166 2.492 1.00 0.00 O ATOM 236 CB ASN A 15 4.608 7.036 0.170 1.00 0.00 C ATOM 237 CG ASN A 15 6.105 7.010 0.409 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.741 5.957 0.358 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.686 8.172 0.659 1.00 0.00 N ATOM 0 H ASN A 15 3.502 5.571 -1.529 1.00 0.00 H new ATOM 0 HA ASN A 15 4.613 5.114 1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.416 7.283 -0.874 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.162 7.828 0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.693 8.215 0.817 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.127 9.025 0.694 1.00 0.00 H new ATOM 246 N ASN A 16 1.535 5.960 0.562 1.00 0.00 N ATOM 247 CA ASN A 16 0.244 6.274 1.165 1.00 0.00 C ATOM 248 C ASN A 16 -0.861 5.450 0.523 1.00 0.00 C ATOM 249 O ASN A 16 -0.790 5.114 -0.659 1.00 0.00 O ATOM 250 CB ASN A 16 -0.061 7.768 1.008 1.00 0.00 C ATOM 251 CG ASN A 16 -0.348 8.157 -0.430 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.505 8.306 -0.832 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.701 8.277 -1.227 1.00 0.00 N ATOM 0 H ASN A 16 1.495 5.739 -0.433 1.00 0.00 H new ATOM 0 HA ASN A 16 0.290 6.028 2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.919 8.027 1.629 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.785 8.348 1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.569 8.501 -2.213 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.642 8.146 -0.855 1.00 0.00 H new ATOM 260 N CYS A 17 -1.874 5.126 1.306 1.00 0.00 N ATOM 261 CA CYS A 17 -3.000 4.351 0.819 1.00 0.00 C ATOM 262 C CYS A 17 -4.043 5.271 0.201 1.00 0.00 C ATOM 263 O CYS A 17 -4.426 6.286 0.791 1.00 0.00 O ATOM 264 CB CYS A 17 -3.612 3.545 1.962 1.00 0.00 C ATOM 265 SG CYS A 17 -2.414 2.533 2.858 1.00 0.00 S ATOM 0 H CYS A 17 -1.939 5.390 2.289 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.649 3.660 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.092 4.230 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.393 2.899 1.562 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.907 1.646 2.054 1.00 0.00 H new ATOM 271 N GLY A 18 -4.483 4.913 -0.991 1.00 0.00 N ATOM 272 CA GLY A 18 -5.455 5.701 -1.709 1.00 0.00 C ATOM 273 C GLY A 18 -6.875 5.343 -1.335 1.00 0.00 C ATOM 274 O GLY A 18 -7.121 4.793 -0.257 1.00 0.00 O ATOM 0 H GLY A 18 -4.177 4.073 -1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.284 6.758 -1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.317 5.556 -2.780 1.00 0.00 H new ATOM 278 N LYS A 19 -7.804 5.665 -2.225 1.00 0.00 N ATOM 279 CA LYS A 19 -9.227 5.433 -1.997 1.00 0.00 C ATOM 280 C LYS A 19 -9.510 3.986 -1.585 1.00 0.00 C ATOM 281 O LYS A 19 -9.173 3.038 -2.297 1.00 0.00 O ATOM 282 CB LYS A 19 -10.044 5.817 -3.247 1.00 0.00 C ATOM 283 CG LYS A 19 -9.995 4.827 -4.414 1.00 0.00 C ATOM 284 CD LYS A 19 -8.583 4.583 -4.928 1.00 0.00 C ATOM 285 CE LYS A 19 -8.590 3.784 -6.220 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.284 4.512 -7.317 1.00 0.00 N ATOM 0 H LYS A 19 -7.594 6.095 -3.126 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.536 6.071 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.085 5.946 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.692 6.785 -3.603 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.429 3.879 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.612 5.204 -5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.085 5.538 -5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.007 4.049 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.564 3.568 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.082 2.826 -6.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.988 4.121 -8.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.313 4.403 -7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.037 5.521 -7.275 1.00 0.00 H new ATOM 300 N ASN A 20 -10.096 3.840 -0.401 1.00 0.00 N ATOM 301 CA ASN A 20 -10.504 2.540 0.129 1.00 0.00 C ATOM 302 C ASN A 20 -9.332 1.564 0.208 1.00 0.00 C ATOM 303 O ASN A 20 -9.505 0.358 0.047 1.00 0.00 O ATOM 304 CB ASN A 20 -11.637 1.937 -0.713 1.00 0.00 C ATOM 305 CG ASN A 20 -12.944 2.703 -0.585 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.960 3.918 -0.369 1.00 0.00 O ATOM 307 ND2 ASN A 20 -14.056 1.998 -0.712 1.00 0.00 N ATOM 0 H ASN A 20 -10.303 4.621 0.221 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.868 2.708 1.143 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.334 1.918 -1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.797 0.903 -0.409 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.963 2.457 -0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -14.006 0.995 -0.890 1.00 0.00 H new ATOM 314 N GLU A 21 -8.138 2.086 0.451 1.00 0.00 N ATOM 315 CA GLU A 21 -6.964 1.243 0.616 1.00 0.00 C ATOM 316 C GLU A 21 -6.520 1.228 2.072 1.00 0.00 C ATOM 317 O GLU A 21 -6.824 2.151 2.831 1.00 0.00 O ATOM 318 CB GLU A 21 -5.809 1.724 -0.270 1.00 0.00 C ATOM 319 CG GLU A 21 -6.112 1.672 -1.758 1.00 0.00 C ATOM 320 CD GLU A 21 -4.878 1.824 -2.623 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.084 2.755 -2.388 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.707 1.016 -3.559 1.00 0.00 O ATOM 0 H GLU A 21 -7.958 3.086 0.538 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.236 0.232 0.313 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.556 2.748 0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.929 1.113 -0.067 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.597 0.724 -1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.821 2.462 -2.006 1.00 0.00 H new ATOM 329 N GLU A 22 -5.814 0.177 2.459 1.00 0.00 N ATOM 330 CA GLU A 22 -5.273 0.077 3.807 1.00 0.00 C ATOM 331 C GLU A 22 -3.848 -0.465 3.771 1.00 0.00 C ATOM 332 O GLU A 22 -3.439 -1.097 2.792 1.00 0.00 O ATOM 333 CB GLU A 22 -6.155 -0.820 4.682 1.00 0.00 C ATOM 334 CG GLU A 22 -6.177 -2.279 4.257 1.00 0.00 C ATOM 335 CD GLU A 22 -6.957 -3.146 5.224 1.00 0.00 C ATOM 336 OE1 GLU A 22 -8.187 -3.247 5.074 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.339 -3.724 6.147 1.00 0.00 O ATOM 0 H GLU A 22 -5.602 -0.620 1.859 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.258 1.077 4.241 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.806 -0.759 5.713 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.174 -0.434 4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.618 -2.359 3.263 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.155 -2.649 4.183 1.00 0.00 H new ATOM 344 N LEU A 23 -3.100 -0.209 4.840 1.00 0.00 N ATOM 345 CA LEU A 23 -1.725 -0.676 4.947 1.00 0.00 C ATOM 346 C LEU A 23 -1.719 -2.103 5.468 1.00 0.00 C ATOM 347 O LEU A 23 -2.199 -2.370 6.572 1.00 0.00 O ATOM 348 CB LEU A 23 -0.926 0.238 5.885 1.00 0.00 C ATOM 349 CG LEU A 23 0.495 0.577 5.421 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.475 0.998 3.965 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.083 1.682 6.285 1.00 0.00 C ATOM 0 H LEU A 23 -3.427 0.322 5.647 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.256 -0.650 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.479 1.168 6.016 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.866 -0.238 6.864 1.00 0.00 H new ATOM 0 HG LEU A 23 1.122 -0.309 5.523 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.488 1.238 3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.083 0.183 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.160 1.876 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.092 1.912 5.944 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.461 2.574 6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.117 1.353 7.323 1.00 0.00 H new ATOM 363 N ILE A 24 -1.203 -3.019 4.668 1.00 0.00 N ATOM 364 CA ILE A 24 -1.294 -4.436 4.992 1.00 0.00 C ATOM 365 C ILE A 24 0.080 -5.035 5.284 1.00 0.00 C ATOM 366 O ILE A 24 0.182 -6.072 5.934 1.00 0.00 O ATOM 367 CB ILE A 24 -1.996 -5.215 3.847 1.00 0.00 C ATOM 368 CG1 ILE A 24 -1.046 -5.479 2.684 1.00 0.00 C ATOM 369 CG2 ILE A 24 -3.194 -4.426 3.357 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.484 -6.884 2.661 1.00 0.00 C ATOM 0 H ILE A 24 -0.719 -2.812 3.794 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.894 -4.529 5.897 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.319 -6.178 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.572 -5.293 1.748 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.221 -4.768 2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.686 -4.974 2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.895 -4.280 4.179 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.864 -3.456 2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.182 -6.995 1.806 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.072 -7.069 3.580 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.301 -7.601 2.580 1.00 0.00 H new ATOM 382 N ALA A 25 1.134 -4.377 4.819 1.00 0.00 N ATOM 383 CA ALA A 25 2.488 -4.893 4.996 1.00 0.00 C ATOM 384 C ALA A 25 3.512 -3.831 4.674 1.00 0.00 C ATOM 385 O ALA A 25 3.223 -2.867 3.969 1.00 0.00 O ATOM 386 CB ALA A 25 2.717 -6.118 4.122 1.00 0.00 C ATOM 0 H ALA A 25 1.080 -3.490 4.319 1.00 0.00 H new ATOM 0 HA ALA A 25 2.602 -5.183 6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.732 -6.486 4.270 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.005 -6.897 4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.577 -5.849 3.075 1.00 0.00 H new ATOM 392 N LEU A 26 4.707 -4.022 5.195 1.00 0.00 N ATOM 393 CA LEU A 26 5.793 -3.093 4.979 1.00 0.00 C ATOM 394 C LEU A 26 6.801 -3.673 4.005 1.00 0.00 C ATOM 395 O LEU A 26 7.169 -4.848 4.084 1.00 0.00 O ATOM 396 CB LEU A 26 6.451 -2.753 6.311 1.00 0.00 C ATOM 397 CG LEU A 26 7.744 -1.939 6.236 1.00 0.00 C ATOM 398 CD1 LEU A 26 7.470 -0.556 5.668 1.00 0.00 C ATOM 399 CD2 LEU A 26 8.385 -1.831 7.609 1.00 0.00 C ATOM 0 H LEU A 26 4.950 -4.823 5.778 1.00 0.00 H new ATOM 0 HA LEU A 26 5.398 -2.175 4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.733 -2.201 6.917 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.662 -3.684 6.837 1.00 0.00 H new ATOM 0 HG LEU A 26 8.437 -2.454 5.571 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.401 0.009 5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.053 -0.651 4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.760 -0.034 6.309 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.304 -1.249 7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.696 -1.338 8.295 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.616 -2.829 7.982 1.00 0.00 H new ATOM 411 N CYS A 27 7.241 -2.831 3.100 1.00 0.00 N ATOM 412 CA CYS A 27 8.119 -3.235 2.015 1.00 0.00 C ATOM 413 C CYS A 27 9.473 -2.549 2.142 1.00 0.00 C ATOM 414 O CYS A 27 9.669 -1.707 3.022 1.00 0.00 O ATOM 415 CB CYS A 27 7.463 -2.881 0.675 1.00 0.00 C ATOM 416 SG CYS A 27 5.957 -3.820 0.328 1.00 0.00 S ATOM 0 H CYS A 27 7.001 -1.840 3.091 1.00 0.00 H new ATOM 0 HA CYS A 27 8.280 -4.312 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.226 -1.817 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.181 -3.054 -0.127 1.00 0.00 H new ATOM 0 HG CYS A 27 5.500 -3.491 -0.844 1.00 0.00 H new ATOM 422 N GLN A 28 10.406 -2.907 1.272 1.00 0.00 N ATOM 423 CA GLN A 28 11.710 -2.264 1.258 1.00 0.00 C ATOM 424 C GLN A 28 11.593 -0.873 0.654 1.00 0.00 C ATOM 425 O GLN A 28 10.529 -0.492 0.155 1.00 0.00 O ATOM 426 CB GLN A 28 12.731 -3.089 0.478 1.00 0.00 C ATOM 427 CG GLN A 28 12.867 -4.518 0.973 1.00 0.00 C ATOM 428 CD GLN A 28 13.967 -5.274 0.261 1.00 0.00 C ATOM 429 OE1 GLN A 28 15.116 -5.289 0.703 1.00 0.00 O ATOM 430 NE2 GLN A 28 13.626 -5.896 -0.854 1.00 0.00 N ATOM 0 H GLN A 28 10.284 -3.636 0.569 1.00 0.00 H new ATOM 0 HA GLN A 28 12.060 -2.186 2.287 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.446 -3.104 -0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.703 -2.599 0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.070 -4.511 2.044 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.921 -5.040 0.831 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.662 -5.858 -1.185 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.327 -6.414 -1.384 1.00 0.00 H new ATOM 439 N LYS A 29 12.679 -0.112 0.726 1.00 0.00 N ATOM 440 CA LYS A 29 12.701 1.275 0.256 1.00 0.00 C ATOM 441 C LYS A 29 11.752 2.141 1.082 1.00 0.00 C ATOM 442 O LYS A 29 11.463 3.279 0.719 1.00 0.00 O ATOM 443 CB LYS A 29 12.320 1.358 -1.224 1.00 0.00 C ATOM 444 CG LYS A 29 13.296 0.665 -2.162 1.00 0.00 C ATOM 445 CD LYS A 29 12.875 0.824 -3.618 1.00 0.00 C ATOM 446 CE LYS A 29 11.602 0.050 -3.936 1.00 0.00 C ATOM 447 NZ LYS A 29 11.824 -1.422 -3.927 1.00 0.00 N ATOM 0 H LYS A 29 13.568 -0.434 1.110 1.00 0.00 H new ATOM 0 HA LYS A 29 13.718 1.649 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.332 0.918 -1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.243 2.407 -1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.294 1.080 -2.023 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.354 -0.394 -1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.720 1.881 -3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.680 0.479 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.832 0.304 -3.208 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.228 0.354 -4.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.978 -1.903 -4.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.642 -1.653 -4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.007 -1.740 -2.954 1.00 0.00 H new ATOM 461 N SER A 30 11.264 1.567 2.182 1.00 0.00 N ATOM 462 CA SER A 30 10.342 2.230 3.104 1.00 0.00 C ATOM 463 C SER A 30 8.916 2.277 2.540 1.00 0.00 C ATOM 464 O SER A 30 8.037 2.916 3.120 1.00 0.00 O ATOM 465 CB SER A 30 10.836 3.640 3.462 1.00 0.00 C ATOM 466 OG SER A 30 10.079 4.197 4.524 1.00 0.00 O ATOM 0 H SER A 30 11.501 0.615 2.461 1.00 0.00 H new ATOM 0 HA SER A 30 10.315 1.638 4.019 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.888 3.598 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.767 4.285 2.586 1.00 0.00 H new ATOM 0 HG SER A 30 9.135 3.958 4.413 1.00 0.00 H new ATOM 472 N LEU A 31 8.690 1.600 1.414 1.00 0.00 N ATOM 473 CA LEU A 31 7.356 1.490 0.838 1.00 0.00 C ATOM 474 C LEU A 31 6.493 0.537 1.659 1.00 0.00 C ATOM 475 O LEU A 31 7.008 -0.235 2.462 1.00 0.00 O ATOM 476 CB LEU A 31 7.451 0.995 -0.612 1.00 0.00 C ATOM 477 CG LEU A 31 7.805 2.057 -1.659 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.645 3.012 -1.863 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.052 2.835 -1.277 1.00 0.00 C ATOM 0 H LEU A 31 9.417 1.120 0.884 1.00 0.00 H new ATOM 0 HA LEU A 31 6.891 2.476 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.200 0.204 -0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.496 0.546 -0.886 1.00 0.00 H new ATOM 0 HG LEU A 31 8.009 1.533 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.915 3.759 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.772 2.456 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.413 3.509 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.268 3.577 -2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.890 3.337 -0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.895 2.150 -1.188 1.00 0.00 H new ATOM 491 N LYS A 32 5.183 0.604 1.472 1.00 0.00 N ATOM 492 CA LYS A 32 4.266 -0.301 2.160 1.00 0.00 C ATOM 493 C LYS A 32 3.196 -0.803 1.204 1.00 0.00 C ATOM 494 O LYS A 32 2.871 -0.141 0.220 1.00 0.00 O ATOM 495 CB LYS A 32 3.593 0.388 3.344 1.00 0.00 C ATOM 496 CG LYS A 32 4.523 0.744 4.488 1.00 0.00 C ATOM 497 CD LYS A 32 4.935 2.205 4.430 1.00 0.00 C ATOM 498 CE LYS A 32 5.880 2.564 5.563 1.00 0.00 C ATOM 499 NZ LYS A 32 6.268 3.998 5.530 1.00 0.00 N ATOM 0 H LYS A 32 4.729 1.274 0.851 1.00 0.00 H new ATOM 0 HA LYS A 32 4.853 -1.142 2.528 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.111 1.299 2.990 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.805 -0.262 3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.029 0.541 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.410 0.112 4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.417 2.410 3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.048 2.836 4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.404 2.339 6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.775 1.945 5.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.711 4.259 6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.943 4.157 4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.422 4.583 5.378 1.00 0.00 H new ATOM 513 N CYS A 33 2.634 -1.964 1.509 1.00 0.00 N ATOM 514 CA CYS A 33 1.637 -2.572 0.648 1.00 0.00 C ATOM 515 C CYS A 33 0.261 -1.994 0.934 1.00 0.00 C ATOM 516 O CYS A 33 -0.268 -2.139 2.041 1.00 0.00 O ATOM 517 CB CYS A 33 1.606 -4.085 0.849 1.00 0.00 C ATOM 518 SG CYS A 33 0.520 -4.957 -0.305 1.00 0.00 S ATOM 0 H CYS A 33 2.854 -2.502 2.347 1.00 0.00 H new ATOM 0 HA CYS A 33 1.907 -2.355 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.618 -4.476 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.284 -4.300 1.868 1.00 0.00 H new ATOM 0 HG CYS A 33 1.126 -5.103 -1.446 1.00 0.00 H new ATOM 524 N CYS A 34 -0.305 -1.331 -0.059 1.00 0.00 N ATOM 525 CA CYS A 34 -1.649 -0.800 0.042 1.00 0.00 C ATOM 526 C CYS A 34 -2.586 -1.611 -0.843 1.00 0.00 C ATOM 527 O CYS A 34 -2.362 -1.734 -2.049 1.00 0.00 O ATOM 528 CB CYS A 34 -1.666 0.672 -0.374 1.00 0.00 C ATOM 529 SG CYS A 34 -0.478 1.699 0.525 1.00 0.00 S ATOM 0 H CYS A 34 0.152 -1.147 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.987 -0.871 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.457 0.741 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.668 1.072 -0.219 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.116 2.597 1.216 1.00 0.00 H new ATOM 535 N ARG A 35 -3.611 -2.193 -0.241 1.00 0.00 N ATOM 536 CA ARG A 35 -4.585 -2.978 -0.989 1.00 0.00 C ATOM 537 C ARG A 35 -5.892 -2.210 -1.100 1.00 0.00 C ATOM 538 O ARG A 35 -6.397 -1.693 -0.100 1.00 0.00 O ATOM 539 CB ARG A 35 -4.839 -4.330 -0.313 1.00 0.00 C ATOM 540 CG ARG A 35 -3.581 -5.143 -0.056 1.00 0.00 C ATOM 541 CD ARG A 35 -3.901 -6.461 0.638 1.00 0.00 C ATOM 542 NE ARG A 35 -4.417 -7.463 -0.298 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.169 -8.504 0.061 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.454 -8.717 1.338 1.00 0.00 N ATOM 545 NH2 ARG A 35 -5.614 -9.348 -0.859 1.00 0.00 N ATOM 0 H ARG A 35 -3.791 -2.138 0.761 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.181 -3.161 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.348 -4.160 0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.515 -4.915 -0.937 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.075 -5.341 -1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.892 -4.564 0.559 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.002 -6.844 1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.635 -6.288 1.425 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.187 -7.358 -1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.098 -8.083 2.053 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.030 -9.515 1.606 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.381 -9.201 -1.841 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.189 -10.144 -0.585 1.00 0.00 H new ATOM 559 N THR A 36 -6.421 -2.121 -2.311 1.00 0.00 N ATOM 560 CA THR A 36 -7.695 -1.462 -2.538 1.00 0.00 C ATOM 561 C THR A 36 -8.832 -2.422 -2.224 1.00 0.00 C ATOM 562 O THR A 36 -9.015 -3.430 -2.910 1.00 0.00 O ATOM 563 CB THR A 36 -7.826 -0.973 -3.993 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.529 -0.653 -4.521 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.725 0.255 -4.082 1.00 0.00 C ATOM 0 H THR A 36 -5.985 -2.498 -3.153 1.00 0.00 H new ATOM 0 HA THR A 36 -7.745 -0.594 -1.880 1.00 0.00 H new ATOM 0 HB THR A 36 -8.275 -1.775 -4.578 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.017 -0.154 -3.851 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.799 0.577 -5.121 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.718 0.007 -3.708 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.302 1.060 -3.481 1.00 0.00 H new ATOM 573 N ILE A 37 -9.573 -2.110 -1.173 1.00 0.00 N ATOM 574 CA ILE A 37 -10.652 -2.955 -0.700 1.00 0.00 C ATOM 575 C ILE A 37 -11.659 -3.278 -1.801 1.00 0.00 C ATOM 576 O ILE A 37 -12.276 -2.388 -2.389 1.00 0.00 O ATOM 577 CB ILE A 37 -11.338 -2.294 0.501 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.352 -2.261 1.678 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.625 -3.022 0.872 1.00 0.00 C ATOM 580 CD1 ILE A 37 -10.449 -3.450 2.606 1.00 0.00 C ATOM 0 H ILE A 37 -9.441 -1.261 -0.624 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.222 -3.906 -0.387 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.620 -1.274 0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.337 -2.204 1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.522 -1.351 2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.088 -2.530 1.727 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.312 -3.001 0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.397 -4.056 1.129 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.718 -3.346 3.408 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.451 -3.498 3.032 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.248 -4.364 2.048 1.00 0.00 H new