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 -62:sc= 0.425 USER MOD Set 1.2: A 34 CYS SG : rot -149:sc= 0.601 USER MOD Set 2.1: A 6 CYS SG : rot 141:sc= -1.96 USER MOD Set 2.2: A 13 CYS SG : rot -117:sc= 2.44 USER MOD Set 2.3: A 27 CYS SG : rot 94:sc= 1.52 USER MOD Set 2.4: A 33 CYS SG : rot -35:sc= -0.986! USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.0293 (180deg=-0.263) 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+ 165:sc= 0.353 (180deg=-0.0401!) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.626 F(o=-1.6!,f=-0.63) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= -0.0305 (180deg=-0.246) USER MOD Single : A 20 ASN :FLIP amide:sc= -3.3! C(o=-4!,f=-3.3!) USER MOD Single : A 28 GLN : amide:sc= -0.218 K(o=-0.22,f=-0.94) USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0331) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -48:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 6 1.680 -8.826 -1.599 1.00 0.00 N ATOM 91 CA CYS A 6 1.144 -7.617 -2.213 1.00 0.00 C ATOM 92 C CYS A 6 0.588 -7.918 -3.604 1.00 0.00 C ATOM 93 O CYS A 6 -0.528 -7.514 -3.939 1.00 0.00 O ATOM 94 CB CYS A 6 2.243 -6.552 -2.298 1.00 0.00 C ATOM 95 SG CYS A 6 1.672 -4.897 -2.730 1.00 0.00 S ATOM 0 HA CYS A 6 0.328 -7.242 -1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.756 -6.503 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.979 -6.870 -3.036 1.00 0.00 H new ATOM 0 HG CYS A 6 2.337 -4.016 -2.044 1.00 0.00 H new ATOM 101 N ASN A 7 1.368 -8.645 -4.398 1.00 0.00 N ATOM 102 CA ASN A 7 0.960 -9.040 -5.742 1.00 0.00 C ATOM 103 C ASN A 7 -0.312 -9.872 -5.695 1.00 0.00 C ATOM 104 O ASN A 7 -1.218 -9.703 -6.511 1.00 0.00 O ATOM 105 CB ASN A 7 2.066 -9.855 -6.404 1.00 0.00 C ATOM 106 CG ASN A 7 1.782 -10.153 -7.866 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.110 -9.386 -8.552 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.290 -11.273 -8.349 1.00 0.00 N ATOM 0 H ASN A 7 2.295 -8.975 -4.130 1.00 0.00 H new ATOM 0 HA ASN A 7 0.772 -8.135 -6.320 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.008 -9.312 -6.325 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.192 -10.794 -5.864 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.129 -11.527 -9.324 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.843 -11.883 -7.747 1.00 0.00 H new ATOM 115 N LYS A 8 -0.363 -10.776 -4.728 1.00 0.00 N ATOM 116 CA LYS A 8 -1.520 -11.643 -4.533 1.00 0.00 C ATOM 117 C LYS A 8 -2.788 -10.819 -4.299 1.00 0.00 C ATOM 118 O LYS A 8 -3.845 -11.113 -4.863 1.00 0.00 O ATOM 119 CB LYS A 8 -1.281 -12.588 -3.352 1.00 0.00 C ATOM 120 CG LYS A 8 -2.412 -13.576 -3.116 1.00 0.00 C ATOM 121 CD LYS A 8 -2.564 -14.539 -4.282 1.00 0.00 C ATOM 122 CE LYS A 8 -3.719 -15.500 -4.062 1.00 0.00 C ATOM 123 NZ LYS A 8 -3.555 -16.296 -2.818 1.00 0.00 N ATOM 0 H LYS A 8 0.391 -10.930 -4.059 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.658 -12.234 -5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.358 -13.142 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.135 -11.996 -2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.221 -14.138 -2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.345 -13.033 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.727 -13.976 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.640 -15.102 -4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.652 -14.939 -4.012 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.797 -16.174 -4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.247 -17.072 -2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.593 -16.690 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.710 -15.684 -1.991 1.00 0.00 H new ATOM 137 N LEU A 9 -2.675 -9.779 -3.481 1.00 0.00 N ATOM 138 CA LEU A 9 -3.812 -8.912 -3.179 1.00 0.00 C ATOM 139 C LEU A 9 -3.986 -7.843 -4.253 1.00 0.00 C ATOM 140 O LEU A 9 -4.935 -7.057 -4.210 1.00 0.00 O ATOM 141 CB LEU A 9 -3.654 -8.238 -1.807 1.00 0.00 C ATOM 142 CG LEU A 9 -3.931 -9.118 -0.579 1.00 0.00 C ATOM 143 CD1 LEU A 9 -5.301 -9.768 -0.674 1.00 0.00 C ATOM 144 CD2 LEU A 9 -2.852 -10.172 -0.405 1.00 0.00 C ATOM 0 H LEU A 9 -1.808 -9.514 -3.014 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.700 -9.544 -3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.637 -7.854 -1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.323 -7.378 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.918 -8.473 0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.473 -10.386 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.067 -8.995 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.347 -10.390 -1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.075 -10.780 0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.820 -10.809 -1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.886 -9.685 -0.273 1.00 0.00 H new ATOM 156 N LYS A 10 -3.055 -7.821 -5.206 1.00 0.00 N ATOM 157 CA LYS A 10 -3.074 -6.864 -6.311 1.00 0.00 C ATOM 158 C LYS A 10 -2.882 -5.442 -5.804 1.00 0.00 C ATOM 159 O LYS A 10 -3.443 -4.489 -6.349 1.00 0.00 O ATOM 160 CB LYS A 10 -4.371 -6.979 -7.124 1.00 0.00 C ATOM 161 CG LYS A 10 -4.407 -8.186 -8.051 1.00 0.00 C ATOM 162 CD LYS A 10 -3.326 -8.109 -9.119 1.00 0.00 C ATOM 163 CE LYS A 10 -3.513 -6.897 -10.018 1.00 0.00 C ATOM 164 NZ LYS A 10 -2.375 -6.713 -10.952 1.00 0.00 N ATOM 0 H LYS A 10 -2.266 -8.467 -5.234 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.241 -7.106 -6.971 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.216 -7.034 -6.438 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.500 -6.073 -7.716 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.277 -9.097 -7.467 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.385 -8.250 -8.528 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.346 -8.062 -8.643 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.344 -9.017 -9.722 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.435 -7.008 -10.589 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.625 -6.004 -9.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.545 -5.876 -11.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.498 -6.580 -10.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.283 -7.554 -11.558 1.00 0.00 H new ATOM 178 N GLY A 11 -2.077 -5.309 -4.761 1.00 0.00 N ATOM 179 CA GLY A 11 -1.798 -4.007 -4.200 1.00 0.00 C ATOM 180 C GLY A 11 -0.474 -3.466 -4.685 1.00 0.00 C ATOM 181 O GLY A 11 0.278 -4.170 -5.362 1.00 0.00 O ATOM 0 H GLY A 11 -1.610 -6.085 -4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.596 -3.315 -4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.788 -4.073 -3.112 1.00 0.00 H new ATOM 185 N THR A 12 -0.177 -2.229 -4.336 1.00 0.00 N ATOM 186 CA THR A 12 1.062 -1.596 -4.759 1.00 0.00 C ATOM 187 C THR A 12 1.853 -1.119 -3.545 1.00 0.00 C ATOM 188 O THR A 12 1.266 -0.770 -2.518 1.00 0.00 O ATOM 189 CB THR A 12 0.770 -0.390 -5.671 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.343 -0.686 -6.528 1.00 0.00 O ATOM 191 CG2 THR A 12 1.981 -0.035 -6.522 1.00 0.00 C ATOM 0 H THR A 12 -0.777 -1.639 -3.759 1.00 0.00 H new ATOM 0 HA THR A 12 1.646 -2.333 -5.311 1.00 0.00 H new ATOM 0 HB THR A 12 0.533 0.463 -5.035 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.526 0.085 -7.105 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.743 0.820 -7.155 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.820 0.216 -5.874 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.248 -0.886 -7.148 1.00 0.00 H new ATOM 199 N CYS A 13 3.176 -1.117 -3.654 1.00 0.00 N ATOM 200 CA CYS A 13 4.013 -0.575 -2.597 1.00 0.00 C ATOM 201 C CYS A 13 4.196 0.917 -2.827 1.00 0.00 C ATOM 202 O CYS A 13 4.983 1.329 -3.678 1.00 0.00 O ATOM 203 CB CYS A 13 5.379 -1.269 -2.547 1.00 0.00 C ATOM 204 SG CYS A 13 5.310 -3.059 -2.800 1.00 0.00 S ATOM 0 H CYS A 13 3.687 -1.482 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 13 3.521 -0.751 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.025 -0.830 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.842 -1.067 -1.581 1.00 0.00 H new ATOM 0 HG CYS A 13 5.730 -3.665 -1.729 1.00 0.00 H new ATOM 210 N LYS A 14 3.447 1.718 -2.091 1.00 0.00 N ATOM 211 CA LYS A 14 3.501 3.164 -2.232 1.00 0.00 C ATOM 212 C LYS A 14 3.839 3.812 -0.906 1.00 0.00 C ATOM 213 O LYS A 14 3.964 3.133 0.115 1.00 0.00 O ATOM 214 CB LYS A 14 2.173 3.736 -2.736 1.00 0.00 C ATOM 215 CG LYS A 14 1.118 2.695 -3.023 1.00 0.00 C ATOM 216 CD LYS A 14 -0.122 3.324 -3.621 1.00 0.00 C ATOM 217 CE LYS A 14 -1.333 2.449 -3.384 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.558 2.992 -4.023 1.00 0.00 N ATOM 0 H LYS A 14 2.789 1.390 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 14 4.277 3.384 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.786 4.434 -1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.359 4.308 -3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.517 1.948 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.857 2.174 -2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.286 4.307 -3.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.020 3.474 -4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.137 1.449 -3.772 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.500 2.348 -2.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.289 2.253 -4.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.907 3.802 -3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.336 3.302 -4.991 1.00 0.00 H new ATOM 232 N ASN A 15 4.004 5.117 -0.933 1.00 0.00 N ATOM 233 CA ASN A 15 4.200 5.881 0.282 1.00 0.00 C ATOM 234 C ASN A 15 2.877 5.991 1.016 1.00 0.00 C ATOM 235 O ASN A 15 2.779 5.769 2.224 1.00 0.00 O ATOM 236 CB ASN A 15 4.690 7.276 -0.059 1.00 0.00 C ATOM 237 CG ASN A 15 5.447 7.943 1.075 1.00 0.00 C ATOM 238 OD1 ASN A 15 5.209 7.671 2.253 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.360 8.836 0.727 1.00 0.00 N ATOM 0 H ASN A 15 4.006 5.674 -1.787 1.00 0.00 H new ATOM 0 HA ASN A 15 4.939 5.380 0.907 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.336 7.222 -0.935 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.836 7.897 -0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.894 9.325 1.445 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.529 9.035 -0.259 1.00 0.00 H new ATOM 246 N ASN A 16 1.855 6.327 0.247 1.00 0.00 N ATOM 247 CA ASN A 16 0.526 6.586 0.788 1.00 0.00 C ATOM 248 C ASN A 16 -0.486 5.597 0.240 1.00 0.00 C ATOM 249 O ASN A 16 -0.358 5.126 -0.890 1.00 0.00 O ATOM 250 CB ASN A 16 0.086 8.004 0.425 1.00 0.00 C ATOM 251 CG ASN A 16 1.046 9.063 0.925 1.00 0.00 C ATOM 252 OD1 ASN A 16 2.088 9.321 0.151 1.00 0.00 O flip ATOM 253 ND2 ASN A 16 0.863 9.630 2.003 1.00 0.00 N flip ATOM 0 H ASN A 16 1.920 6.428 -0.766 1.00 0.00 H new ATOM 0 HA ASN A 16 0.574 6.476 1.871 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.005 8.085 -0.658 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.903 8.191 0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.045 9.400 2.568 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.529 10.330 2.331 1.00 0.00 H new ATOM 260 N CYS A 17 -1.494 5.287 1.042 1.00 0.00 N ATOM 261 CA CYS A 17 -2.579 4.431 0.600 1.00 0.00 C ATOM 262 C CYS A 17 -3.586 5.255 -0.193 1.00 0.00 C ATOM 263 O CYS A 17 -3.826 6.425 0.114 1.00 0.00 O ATOM 264 CB CYS A 17 -3.263 3.780 1.802 1.00 0.00 C ATOM 265 SG CYS A 17 -2.121 2.967 2.946 1.00 0.00 S ATOM 0 H CYS A 17 -1.581 5.617 2.003 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.176 3.644 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.824 4.541 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.985 3.047 1.443 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.498 2.008 2.328 1.00 0.00 H new ATOM 271 N GLY A 18 -4.161 4.644 -1.214 1.00 0.00 N ATOM 272 CA GLY A 18 -5.116 5.333 -2.056 1.00 0.00 C ATOM 273 C GLY A 18 -6.522 5.233 -1.512 1.00 0.00 C ATOM 274 O GLY A 18 -6.716 4.977 -0.321 1.00 0.00 O ATOM 0 H GLY A 18 -3.982 3.675 -1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.834 6.382 -2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.085 4.911 -3.061 1.00 0.00 H new ATOM 278 N LYS A 19 -7.504 5.444 -2.375 1.00 0.00 N ATOM 279 CA LYS A 19 -8.900 5.360 -1.974 1.00 0.00 C ATOM 280 C LYS A 19 -9.271 3.929 -1.589 1.00 0.00 C ATOM 281 O LYS A 19 -8.967 2.983 -2.319 1.00 0.00 O ATOM 282 CB LYS A 19 -9.818 5.902 -3.086 1.00 0.00 C ATOM 283 CG LYS A 19 -9.599 5.287 -4.467 1.00 0.00 C ATOM 284 CD LYS A 19 -10.429 4.027 -4.678 1.00 0.00 C ATOM 285 CE LYS A 19 -10.173 3.409 -6.044 1.00 0.00 C ATOM 286 NZ LYS A 19 -10.472 4.353 -7.155 1.00 0.00 N ATOM 0 H LYS A 19 -7.360 5.675 -3.358 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.043 5.984 -1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.855 5.736 -2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.676 6.980 -3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.854 6.020 -5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.543 5.049 -4.593 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.193 3.301 -3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.488 4.267 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.132 3.094 -6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.785 2.514 -6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.498 3.833 -8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.395 4.803 -6.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.733 5.083 -7.198 1.00 0.00 H new ATOM 300 N ASN A 20 -9.892 3.788 -0.416 1.00 0.00 N ATOM 301 CA ASN A 20 -10.373 2.496 0.073 1.00 0.00 C ATOM 302 C ASN A 20 -9.248 1.456 0.080 1.00 0.00 C ATOM 303 O ASN A 20 -9.342 0.404 -0.553 1.00 0.00 O ATOM 304 CB ASN A 20 -11.557 2.019 -0.782 1.00 0.00 C ATOM 305 CG ASN A 20 -12.271 0.805 -0.211 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.269 0.662 1.108 1.00 0.00 O flip ATOM 307 ND2 ASN A 20 -12.832 0.000 -0.957 1.00 0.00 N flip ATOM 0 H ASN A 20 -10.075 4.565 0.220 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.712 2.619 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -12.272 2.835 -0.885 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.198 1.781 -1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.813 0.142 -1.967 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.315 -0.808 -0.564 1.00 0.00 H new ATOM 314 N GLU A 21 -8.177 1.766 0.800 1.00 0.00 N ATOM 315 CA GLU A 21 -7.016 0.891 0.873 1.00 0.00 C ATOM 316 C GLU A 21 -6.530 0.731 2.306 1.00 0.00 C ATOM 317 O GLU A 21 -6.667 1.642 3.127 1.00 0.00 O ATOM 318 CB GLU A 21 -5.880 1.434 0.006 1.00 0.00 C ATOM 319 CG GLU A 21 -6.056 1.141 -1.473 1.00 0.00 C ATOM 320 CD GLU A 21 -4.884 1.598 -2.309 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.895 2.093 -1.740 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.953 1.478 -3.550 1.00 0.00 O ATOM 0 H GLU A 21 -8.090 2.624 1.345 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.320 -0.087 0.500 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.808 2.512 0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.937 1.004 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.198 0.069 -1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.962 1.631 -1.829 1.00 0.00 H new ATOM 329 N GLU A 22 -5.969 -0.431 2.600 1.00 0.00 N ATOM 330 CA GLU A 22 -5.392 -0.694 3.910 1.00 0.00 C ATOM 331 C GLU A 22 -3.917 -1.050 3.765 1.00 0.00 C ATOM 332 O GLU A 22 -3.462 -1.409 2.674 1.00 0.00 O ATOM 333 CB GLU A 22 -6.136 -1.833 4.617 1.00 0.00 C ATOM 334 CG GLU A 22 -5.971 -3.191 3.952 1.00 0.00 C ATOM 335 CD GLU A 22 -6.553 -4.321 4.777 1.00 0.00 C ATOM 336 OE1 GLU A 22 -5.819 -4.894 5.600 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.742 -4.654 4.589 1.00 0.00 O ATOM 0 H GLU A 22 -5.901 -1.211 1.946 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.489 0.207 4.515 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.783 -1.899 5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.197 -1.588 4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.454 -3.174 2.975 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.911 -3.380 3.780 1.00 0.00 H new ATOM 344 N LEU A 23 -3.179 -0.944 4.864 1.00 0.00 N ATOM 345 CA LEU A 23 -1.762 -1.273 4.872 1.00 0.00 C ATOM 346 C LEU A 23 -1.592 -2.760 5.116 1.00 0.00 C ATOM 347 O LEU A 23 -1.825 -3.253 6.218 1.00 0.00 O ATOM 348 CB LEU A 23 -1.036 -0.487 5.956 1.00 0.00 C ATOM 349 CG LEU A 23 0.368 -0.004 5.596 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.338 0.715 4.262 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.896 0.912 6.687 1.00 0.00 C ATOM 0 H LEU A 23 -3.542 -0.631 5.764 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.333 -1.007 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.642 0.380 6.218 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.968 -1.110 6.848 1.00 0.00 H new ATOM 0 HG LEU A 23 1.035 -0.862 5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.342 1.057 4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.017 0.033 3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.332 1.572 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.897 1.252 6.423 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.236 1.773 6.790 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.934 0.369 7.631 1.00 0.00 H new ATOM 363 N ILE A 24 -1.175 -3.458 4.085 1.00 0.00 N ATOM 364 CA ILE A 24 -1.163 -4.910 4.098 1.00 0.00 C ATOM 365 C ILE A 24 0.223 -5.446 4.435 1.00 0.00 C ATOM 366 O ILE A 24 0.358 -6.543 4.962 1.00 0.00 O ATOM 367 CB ILE A 24 -1.631 -5.470 2.735 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.448 -5.731 1.812 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.571 -4.481 2.082 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.556 -7.032 1.066 1.00 0.00 C ATOM 0 H ILE A 24 -0.836 -3.043 3.217 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.855 -5.241 4.872 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.144 -6.416 2.910 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.367 -4.914 1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.470 -5.731 2.400 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.902 -4.874 1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.436 -4.321 2.726 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.053 -3.534 1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.317 -7.158 0.426 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.607 -7.856 1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.457 -7.026 0.453 1.00 0.00 H new ATOM 382 N ALA A 25 1.250 -4.665 4.128 1.00 0.00 N ATOM 383 CA ALA A 25 2.624 -5.093 4.355 1.00 0.00 C ATOM 384 C ALA A 25 3.580 -3.924 4.247 1.00 0.00 C ATOM 385 O ALA A 25 3.240 -2.871 3.703 1.00 0.00 O ATOM 386 CB ALA A 25 3.012 -6.183 3.361 1.00 0.00 C ATOM 0 H ALA A 25 1.158 -3.734 3.722 1.00 0.00 H new ATOM 0 HA ALA A 25 2.690 -5.497 5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.041 -6.492 3.543 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.349 -7.039 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.924 -5.797 2.345 1.00 0.00 H new ATOM 392 N LEU A 26 4.771 -4.119 4.771 1.00 0.00 N ATOM 393 CA LEU A 26 5.807 -3.109 4.731 1.00 0.00 C ATOM 394 C LEU A 26 6.979 -3.631 3.921 1.00 0.00 C ATOM 395 O LEU A 26 7.437 -4.759 4.107 1.00 0.00 O ATOM 396 CB LEU A 26 6.185 -2.724 6.169 1.00 0.00 C ATOM 397 CG LEU A 26 7.354 -1.743 6.399 1.00 0.00 C ATOM 398 CD1 LEU A 26 8.706 -2.393 6.149 1.00 0.00 C ATOM 399 CD2 LEU A 26 7.187 -0.493 5.549 1.00 0.00 C ATOM 0 H LEU A 26 5.049 -4.983 5.237 1.00 0.00 H new ATOM 0 HA LEU A 26 5.460 -2.201 4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.299 -2.296 6.639 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.417 -3.644 6.706 1.00 0.00 H new ATOM 0 HG LEU A 26 7.328 -1.453 7.449 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.498 -1.664 6.323 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.834 -3.237 6.826 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.756 -2.744 5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.023 0.183 5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.164 -0.770 4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.254 0.005 5.814 1.00 0.00 H new ATOM 411 N CYS A 27 7.441 -2.795 3.023 1.00 0.00 N ATOM 412 CA CYS A 27 8.454 -3.170 2.048 1.00 0.00 C ATOM 413 C CYS A 27 9.763 -2.429 2.290 1.00 0.00 C ATOM 414 O CYS A 27 9.897 -1.682 3.261 1.00 0.00 O ATOM 415 CB CYS A 27 7.939 -2.881 0.633 1.00 0.00 C ATOM 416 SG CYS A 27 6.821 -4.143 -0.014 1.00 0.00 S ATOM 0 H CYS A 27 7.127 -1.828 2.942 1.00 0.00 H new ATOM 0 HA CYS A 27 8.652 -4.237 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.424 -1.920 0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.791 -2.785 -0.040 1.00 0.00 H new ATOM 0 HG CYS A 27 5.591 -3.798 0.227 1.00 0.00 H new ATOM 422 N GLN A 28 10.727 -2.642 1.408 1.00 0.00 N ATOM 423 CA GLN A 28 12.002 -1.956 1.506 1.00 0.00 C ATOM 424 C GLN A 28 11.867 -0.555 0.936 1.00 0.00 C ATOM 425 O GLN A 28 10.839 -0.222 0.334 1.00 0.00 O ATOM 426 CB GLN A 28 13.099 -2.721 0.765 1.00 0.00 C ATOM 427 CG GLN A 28 13.161 -4.199 1.117 1.00 0.00 C ATOM 428 CD GLN A 28 13.247 -4.450 2.610 1.00 0.00 C ATOM 429 OE1 GLN A 28 13.785 -3.638 3.364 1.00 0.00 O ATOM 430 NE2 GLN A 28 12.710 -5.576 3.046 1.00 0.00 N ATOM 0 H GLN A 28 10.649 -3.283 0.619 1.00 0.00 H new ATOM 0 HA GLN A 28 12.285 -1.899 2.557 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.939 -2.619 -0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 28 14.063 -2.263 0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.277 -4.699 0.721 1.00 0.00 H new ATOM 0 HG3 GLN A 28 14.026 -4.647 0.628 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.274 -6.222 2.388 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.732 -5.800 4.041 1.00 0.00 H new ATOM 439 N LYS A 29 12.893 0.263 1.139 1.00 0.00 N ATOM 440 CA LYS A 29 12.897 1.649 0.672 1.00 0.00 C ATOM 441 C LYS A 29 11.831 2.461 1.404 1.00 0.00 C ATOM 442 O LYS A 29 11.508 3.583 1.009 1.00 0.00 O ATOM 443 CB LYS A 29 12.650 1.709 -0.835 1.00 0.00 C ATOM 444 CG LYS A 29 13.620 0.881 -1.659 1.00 0.00 C ATOM 445 CD LYS A 29 13.268 0.919 -3.140 1.00 0.00 C ATOM 446 CE LYS A 29 11.845 0.432 -3.407 1.00 0.00 C ATOM 447 NZ LYS A 29 11.627 -0.969 -2.951 1.00 0.00 N ATOM 0 H LYS A 29 13.744 -0.012 1.630 1.00 0.00 H new ATOM 0 HA LYS A 29 13.877 2.077 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.635 1.368 -1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.709 2.748 -1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.633 1.256 -1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.609 -0.151 -1.308 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.377 1.938 -3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.972 0.300 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.138 1.090 -2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.635 0.500 -4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.675 -1.281 -3.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.337 -1.591 -3.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.717 -1.015 -1.916 1.00 0.00 H new ATOM 461 N SER A 30 11.287 1.861 2.460 1.00 0.00 N ATOM 462 CA SER A 30 10.242 2.463 3.289 1.00 0.00 C ATOM 463 C SER A 30 8.891 2.512 2.563 1.00 0.00 C ATOM 464 O SER A 30 8.004 3.279 2.941 1.00 0.00 O ATOM 465 CB SER A 30 10.661 3.862 3.756 1.00 0.00 C ATOM 466 OG SER A 30 11.913 3.816 4.424 1.00 0.00 O ATOM 0 H SER A 30 11.563 0.929 2.770 1.00 0.00 H new ATOM 0 HA SER A 30 10.115 1.827 4.165 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.725 4.532 2.899 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.902 4.270 4.424 1.00 0.00 H new ATOM 0 HG SER A 30 12.163 4.719 4.712 1.00 0.00 H new ATOM 472 N LEU A 31 8.736 1.708 1.513 1.00 0.00 N ATOM 473 CA LEU A 31 7.463 1.597 0.818 1.00 0.00 C ATOM 474 C LEU A 31 6.509 0.666 1.566 1.00 0.00 C ATOM 475 O LEU A 31 6.938 -0.240 2.276 1.00 0.00 O ATOM 476 CB LEU A 31 7.685 1.093 -0.610 1.00 0.00 C ATOM 477 CG LEU A 31 8.122 2.154 -1.629 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.972 3.084 -1.961 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.304 2.966 -1.135 1.00 0.00 C ATOM 0 H LEU A 31 9.479 1.125 1.127 1.00 0.00 H new ATOM 0 HA LEU A 31 7.008 2.587 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.440 0.307 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.760 0.636 -0.962 1.00 0.00 H new ATOM 0 HG LEU A 31 8.430 1.620 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.303 3.828 -2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.149 2.508 -2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.636 3.585 -1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.579 3.704 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.034 3.475 -0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.150 2.303 -0.952 1.00 0.00 H new ATOM 491 N LYS A 32 5.215 0.900 1.401 1.00 0.00 N ATOM 492 CA LYS A 32 4.192 0.108 2.072 1.00 0.00 C ATOM 493 C LYS A 32 3.204 -0.472 1.072 1.00 0.00 C ATOM 494 O LYS A 32 2.798 0.200 0.127 1.00 0.00 O ATOM 495 CB LYS A 32 3.441 0.974 3.072 1.00 0.00 C ATOM 496 CG LYS A 32 4.128 1.116 4.416 1.00 0.00 C ATOM 497 CD LYS A 32 3.780 2.443 5.066 1.00 0.00 C ATOM 498 CE LYS A 32 4.502 2.629 6.389 1.00 0.00 C ATOM 499 NZ LYS A 32 4.138 3.913 7.044 1.00 0.00 N ATOM 0 H LYS A 32 4.845 1.639 0.803 1.00 0.00 H new ATOM 0 HA LYS A 32 4.688 -0.713 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.301 1.966 2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.449 0.551 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.829 0.297 5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.208 1.042 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.042 3.258 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.704 2.497 5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.259 1.801 7.054 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.579 2.599 6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.652 4.002 7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.393 4.705 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.114 3.932 7.227 1.00 0.00 H new ATOM 513 N CYS A 33 2.798 -1.710 1.294 1.00 0.00 N ATOM 514 CA CYS A 33 1.868 -2.369 0.406 1.00 0.00 C ATOM 515 C CYS A 33 0.439 -2.004 0.767 1.00 0.00 C ATOM 516 O CYS A 33 -0.020 -2.274 1.876 1.00 0.00 O ATOM 517 CB CYS A 33 2.060 -3.876 0.476 1.00 0.00 C ATOM 518 SG CYS A 33 3.657 -4.441 -0.142 1.00 0.00 S ATOM 0 H CYS A 33 3.101 -2.277 2.086 1.00 0.00 H new ATOM 0 HA CYS A 33 2.062 -2.035 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.948 -4.199 1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.269 -4.360 -0.096 1.00 0.00 H new ATOM 0 HG CYS A 33 4.022 -3.699 -1.145 1.00 0.00 H new ATOM 524 N CYS A 34 -0.251 -1.380 -0.169 1.00 0.00 N ATOM 525 CA CYS A 34 -1.627 -0.975 0.040 1.00 0.00 C ATOM 526 C CYS A 34 -2.536 -1.702 -0.944 1.00 0.00 C ATOM 527 O CYS A 34 -2.288 -1.691 -2.152 1.00 0.00 O ATOM 528 CB CYS A 34 -1.751 0.537 -0.138 1.00 0.00 C ATOM 529 SG CYS A 34 -0.503 1.487 0.765 1.00 0.00 S ATOM 0 H CYS A 34 0.123 -1.142 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.931 -1.236 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.677 0.775 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.741 0.852 0.191 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.000 2.638 1.110 1.00 0.00 H new ATOM 535 N ARG A 35 -3.571 -2.352 -0.428 1.00 0.00 N ATOM 536 CA ARG A 35 -4.500 -3.090 -1.277 1.00 0.00 C ATOM 537 C ARG A 35 -5.850 -2.391 -1.302 1.00 0.00 C ATOM 538 O ARG A 35 -6.318 -1.887 -0.276 1.00 0.00 O ATOM 539 CB ARG A 35 -4.663 -4.536 -0.788 1.00 0.00 C ATOM 540 CG ARG A 35 -5.501 -4.667 0.476 1.00 0.00 C ATOM 541 CD ARG A 35 -5.334 -6.021 1.147 1.00 0.00 C ATOM 542 NE ARG A 35 -6.278 -6.187 2.247 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.550 -7.345 2.836 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.964 -8.462 2.429 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.403 -7.377 3.846 1.00 0.00 N ATOM 0 H ARG A 35 -3.789 -2.384 0.568 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.092 -3.117 -2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.122 -5.128 -1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.676 -4.961 -0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.221 -3.881 1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.552 -4.515 0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.483 -6.814 0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.315 -6.121 1.521 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.762 -5.356 2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.298 -8.436 1.657 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.179 -9.347 2.888 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.846 -6.516 4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.618 -8.263 4.304 1.00 0.00 H new ATOM 559 N THR A 36 -6.461 -2.353 -2.473 1.00 0.00 N ATOM 560 CA THR A 36 -7.759 -1.728 -2.636 1.00 0.00 C ATOM 561 C THR A 36 -8.859 -2.687 -2.190 1.00 0.00 C ATOM 562 O THR A 36 -9.021 -3.774 -2.753 1.00 0.00 O ATOM 563 CB THR A 36 -7.979 -1.306 -4.100 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.772 -0.717 -4.613 1.00 0.00 O ATOM 565 CG2 THR A 36 -9.122 -0.304 -4.213 1.00 0.00 C ATOM 0 H THR A 36 -6.075 -2.751 -3.329 1.00 0.00 H new ATOM 0 HA THR A 36 -7.795 -0.834 -2.014 1.00 0.00 H new ATOM 0 HB THR A 36 -8.239 -2.191 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.431 -0.059 -3.972 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.257 -0.022 -5.257 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.040 -0.756 -3.838 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.887 0.583 -3.625 1.00 0.00 H new ATOM 573 N ILE A 37 -9.584 -2.284 -1.161 1.00 0.00 N ATOM 574 CA ILE A 37 -10.604 -3.116 -0.544 1.00 0.00 C ATOM 575 C ILE A 37 -11.712 -3.483 -1.526 1.00 0.00 C ATOM 576 O ILE A 37 -12.161 -2.655 -2.314 1.00 0.00 O ATOM 577 CB ILE A 37 -11.226 -2.380 0.657 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.140 -1.988 1.666 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.309 -3.220 1.311 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.294 -3.144 2.151 1.00 0.00 C ATOM 0 H ILE A 37 -9.482 -1.366 -0.728 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.117 -4.035 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.696 -1.466 0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.489 -1.243 1.210 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.613 -1.514 2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.731 -2.676 2.156 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.095 -3.429 0.585 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.880 -4.158 1.662 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.552 -2.779 2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.931 -3.881 2.639 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.789 -3.606 1.303 1.00 0.00 H new