USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 272 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 Single : A 10 LYS NZ :NH3+ 152:sc= -0.116 (180deg=-0.433) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.0032) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.357 USER MOD Single : A 26 CYS SG : rot 165:sc= -7.01! USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= -0.166 (180deg=-0.706) USER MOD Single : A 29 ASN : amide:sc= -0.0185 X(o=-0.018,f=-0.01) USER MOD Single : A 31 ASN : amide:sc= -0.0141 X(o=-0.014,f=-0.012) USER MOD Single : A 35 ASN : amide:sc=-0.00217 X(o=-0.0022,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.176 8.630 0.034 1.00 0.00 N ATOM 71 CA ALA A 5 33.064 7.557 -0.358 1.00 0.00 C ATOM 72 C ALA A 5 32.250 6.367 -0.881 1.00 0.00 C ATOM 73 O ALA A 5 32.754 5.625 -1.706 1.00 0.00 O ATOM 74 CB ALA A 5 33.984 7.179 0.799 1.00 0.00 C ATOM 0 HA ALA A 5 33.706 7.891 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.646 6.371 0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.580 8.045 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.385 6.851 1.648 1.00 0.00 H new ATOM 80 N ILE A 6 30.983 6.211 -0.418 1.00 0.00 N ATOM 81 CA ILE A 6 30.229 5.001 -0.788 1.00 0.00 C ATOM 82 C ILE A 6 29.896 4.958 -2.303 1.00 0.00 C ATOM 83 O ILE A 6 29.445 3.939 -2.802 1.00 0.00 O ATOM 84 CB ILE A 6 28.975 4.745 0.089 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.283 4.978 1.579 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.365 3.331 -0.094 1.00 0.00 C ATOM 87 CD1 ILE A 6 28.064 4.807 2.497 1.00 0.00 C ATOM 0 H ILE A 6 30.489 6.873 0.180 1.00 0.00 H new ATOM 0 HA ILE A 6 30.903 4.171 -0.577 1.00 0.00 H new ATOM 0 HB ILE A 6 28.232 5.464 -0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 6 30.063 4.284 1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 6 29.683 5.984 1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.492 3.225 0.550 1.00 0.00 H new ATOM 0 HG22 ILE A 6 28.067 3.195 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 6 29.106 2.578 0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 6 28.359 4.987 3.531 1.00 0.00 H new ATOM 0 HD12 ILE A 6 27.290 5.520 2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 6 27.676 3.793 2.402 1.00 0.00 H new ATOM 99 N GLU A 7 30.152 6.088 -3.004 1.00 0.00 N ATOM 100 CA GLU A 7 30.002 6.139 -4.460 1.00 0.00 C ATOM 101 C GLU A 7 31.377 6.143 -5.162 1.00 0.00 C ATOM 102 O GLU A 7 31.498 5.710 -6.296 1.00 0.00 O ATOM 103 CB GLU A 7 29.177 7.367 -4.871 1.00 0.00 C ATOM 104 CG GLU A 7 29.811 8.716 -4.479 1.00 0.00 C ATOM 105 CD GLU A 7 29.297 9.918 -5.294 1.00 0.00 C ATOM 106 OE1 GLU A 7 28.587 9.727 -6.280 1.00 0.00 O ATOM 107 OE2 GLU A 7 29.633 11.047 -4.933 1.00 0.00 O ATOM 0 H GLU A 7 30.460 6.964 -2.581 1.00 0.00 H new ATOM 0 HA GLU A 7 29.470 5.242 -4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.031 7.347 -5.951 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.190 7.296 -4.415 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.620 8.900 -3.422 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.892 8.645 -4.600 1.00 0.00 H new ATOM 114 N ARG A 8 32.382 6.660 -4.426 1.00 0.00 N ATOM 115 CA ARG A 8 33.743 6.792 -4.942 1.00 0.00 C ATOM 116 C ARG A 8 34.489 5.446 -4.883 1.00 0.00 C ATOM 117 O ARG A 8 35.412 5.189 -5.639 1.00 0.00 O ATOM 118 CB ARG A 8 34.457 7.887 -4.123 1.00 0.00 C ATOM 119 CG ARG A 8 35.223 8.882 -5.003 1.00 0.00 C ATOM 120 CD ARG A 8 35.286 10.303 -4.416 1.00 0.00 C ATOM 121 NE ARG A 8 34.141 11.113 -4.837 1.00 0.00 N ATOM 122 CZ ARG A 8 33.986 11.538 -6.116 1.00 0.00 C ATOM 123 NH1 ARG A 8 34.868 11.221 -7.063 1.00 0.00 N ATOM 124 NH2 ARG A 8 32.932 12.282 -6.439 1.00 0.00 N ATOM 0 H ARG A 8 32.267 6.992 -3.468 1.00 0.00 H new ATOM 0 HA ARG A 8 33.725 7.082 -5.993 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.721 8.427 -3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.150 7.418 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.238 8.515 -5.153 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.751 8.924 -5.985 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.312 10.247 -3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 8 36.210 10.787 -4.732 1.00 0.00 H new ATOM 0 HE ARG A 8 33.436 11.366 -4.145 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.680 10.648 -6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.732 11.552 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.245 12.530 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.810 12.604 -7.399 1.00 0.00 H new ATOM 138 N LEU A 9 33.997 4.626 -3.936 1.00 0.00 N ATOM 139 CA LEU A 9 34.465 3.281 -3.659 1.00 0.00 C ATOM 140 C LEU A 9 33.756 2.320 -4.613 1.00 0.00 C ATOM 141 O LEU A 9 34.291 1.306 -5.028 1.00 0.00 O ATOM 142 CB LEU A 9 34.075 2.922 -2.230 1.00 0.00 C ATOM 143 CG LEU A 9 34.791 3.765 -1.166 1.00 0.00 C ATOM 144 CD1 LEU A 9 33.948 3.740 0.113 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.229 3.324 -0.929 1.00 0.00 C ATOM 0 H LEU A 9 33.231 4.907 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 9 35.546 3.216 -3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 9 32.998 3.045 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.296 1.869 -2.056 1.00 0.00 H new ATOM 0 HG LEU A 9 34.878 4.791 -1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.439 4.334 0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.962 4.156 -0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.842 2.712 0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.683 3.957 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.241 2.287 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.794 3.412 -1.857 1.00 0.00 H new ATOM 157 N LYS A 10 32.511 2.715 -4.921 1.00 0.00 N ATOM 158 CA LYS A 10 31.685 1.942 -5.842 1.00 0.00 C ATOM 159 C LYS A 10 32.117 2.190 -7.300 1.00 0.00 C ATOM 160 O LYS A 10 31.971 1.337 -8.162 1.00 0.00 O ATOM 161 CB LYS A 10 30.221 2.374 -5.652 1.00 0.00 C ATOM 162 CG LYS A 10 29.292 1.194 -5.375 1.00 0.00 C ATOM 163 CD LYS A 10 28.435 0.787 -6.573 1.00 0.00 C ATOM 164 CE LYS A 10 27.365 1.817 -6.935 1.00 0.00 C ATOM 165 NZ LYS A 10 26.153 1.123 -7.351 1.00 0.00 N ATOM 0 H LYS A 10 32.065 3.553 -4.549 1.00 0.00 H new ATOM 0 HA LYS A 10 31.800 0.879 -5.632 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.159 3.082 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 10 29.881 2.897 -6.546 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.891 0.339 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.637 1.448 -4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 10 29.082 0.629 -7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 10 27.952 -0.166 -6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.156 2.458 -6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.722 2.463 -7.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.325 1.717 -7.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 26.196 0.930 -8.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.072 0.225 -6.833 1.00 0.00 H new ATOM 179 N ALA A 11 32.642 3.419 -7.504 1.00 0.00 N ATOM 180 CA ALA A 11 33.029 3.891 -8.828 1.00 0.00 C ATOM 181 C ALA A 11 34.355 3.265 -9.284 1.00 0.00 C ATOM 182 O ALA A 11 34.636 3.197 -10.471 1.00 0.00 O ATOM 183 CB ALA A 11 33.148 5.418 -8.797 1.00 0.00 C ATOM 0 H ALA A 11 32.803 4.095 -6.757 1.00 0.00 H new ATOM 0 HA ALA A 11 32.263 3.590 -9.543 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.437 5.781 -9.783 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.188 5.852 -8.518 1.00 0.00 H new ATOM 0 HB3 ALA A 11 33.904 5.709 -8.067 1.00 0.00 H new ATOM 189 N LEU A 12 35.116 2.776 -8.276 1.00 0.00 N ATOM 190 CA LEU A 12 36.292 1.948 -8.526 1.00 0.00 C ATOM 191 C LEU A 12 35.914 0.672 -9.330 1.00 0.00 C ATOM 192 O LEU A 12 36.764 0.085 -9.984 1.00 0.00 O ATOM 193 CB LEU A 12 36.906 1.530 -7.179 1.00 0.00 C ATOM 194 CG LEU A 12 37.912 2.509 -6.520 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.624 2.734 -5.026 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.337 1.960 -6.620 1.00 0.00 C ATOM 0 H LEU A 12 34.927 2.947 -7.288 1.00 0.00 H new ATOM 0 HA LEU A 12 37.008 2.527 -9.110 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.091 1.360 -6.475 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.410 0.574 -7.320 1.00 0.00 H new ATOM 0 HG LEU A 12 37.806 3.451 -7.057 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.358 3.427 -4.614 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.624 3.151 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.686 1.783 -4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.030 2.660 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.393 0.998 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.604 1.831 -7.669 1.00 0.00 H new ATOM 208 N GLY A 13 34.616 0.298 -9.235 1.00 0.00 N ATOM 209 CA GLY A 13 34.063 -0.831 -9.990 1.00 0.00 C ATOM 210 C GLY A 13 33.290 -1.833 -9.104 1.00 0.00 C ATOM 211 O GLY A 13 32.786 -2.835 -9.597 1.00 0.00 O ATOM 0 H GLY A 13 33.937 0.770 -8.638 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.397 -0.451 -10.764 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.874 -1.354 -10.496 1.00 0.00 H new ATOM 215 N PHE A 14 33.233 -1.525 -7.791 1.00 0.00 N ATOM 216 CA PHE A 14 32.648 -2.413 -6.798 1.00 0.00 C ATOM 217 C PHE A 14 31.184 -2.061 -6.550 1.00 0.00 C ATOM 218 O PHE A 14 30.759 -0.944 -6.909 1.00 0.00 O ATOM 219 CB PHE A 14 33.451 -2.221 -5.503 1.00 0.00 C ATOM 220 CG PHE A 14 34.909 -2.541 -5.734 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.354 -3.835 -6.027 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.837 -1.512 -5.704 1.00 0.00 C ATOM 223 CE1 PHE A 14 36.697 -4.069 -6.317 1.00 0.00 C ATOM 224 CE2 PHE A 14 37.162 -1.741 -6.016 1.00 0.00 C ATOM 225 CZ PHE A 14 37.601 -3.018 -6.322 1.00 0.00 C ATOM 0 H PHE A 14 33.594 -0.653 -7.403 1.00 0.00 H new ATOM 0 HA PHE A 14 32.685 -3.446 -7.144 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.349 -1.194 -5.153 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.050 -2.865 -4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 14 34.653 -4.657 -6.028 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.519 -0.516 -5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.034 -5.071 -6.538 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.861 -0.918 -6.021 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.639 -3.194 -6.563 1.00 0.00 H new ATOM 235 N PRO A 15 30.421 -2.985 -5.924 1.00 0.00 N ATOM 236 CA PRO A 15 29.065 -2.745 -5.412 1.00 0.00 C ATOM 237 C PRO A 15 29.035 -2.040 -4.037 1.00 0.00 C ATOM 238 O PRO A 15 29.941 -2.205 -3.229 1.00 0.00 O ATOM 239 CB PRO A 15 28.472 -4.148 -5.284 1.00 0.00 C ATOM 240 CG PRO A 15 29.676 -5.033 -4.973 1.00 0.00 C ATOM 241 CD PRO A 15 30.833 -4.387 -5.741 1.00 0.00 C ATOM 0 HA PRO A 15 28.516 -2.079 -6.078 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.727 -4.195 -4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 15 27.977 -4.457 -6.205 1.00 0.00 H new ATOM 0 HG2 PRO A 15 29.879 -5.066 -3.903 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.508 -6.060 -5.297 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.767 -4.456 -5.183 1.00 0.00 H new ATOM 0 HD3 PRO A 15 30.997 -4.880 -6.699 1.00 0.00 H new ATOM 249 N GLU A 16 27.947 -1.256 -3.823 1.00 0.00 N ATOM 250 CA GLU A 16 27.701 -0.486 -2.593 1.00 0.00 C ATOM 251 C GLU A 16 27.738 -1.348 -1.311 1.00 0.00 C ATOM 252 O GLU A 16 27.896 -0.839 -0.211 1.00 0.00 O ATOM 253 CB GLU A 16 26.332 0.223 -2.654 1.00 0.00 C ATOM 254 CG GLU A 16 26.139 1.093 -3.904 1.00 0.00 C ATOM 255 CD GLU A 16 24.684 1.500 -4.161 1.00 0.00 C ATOM 256 OE1 GLU A 16 23.828 0.621 -4.208 1.00 0.00 O ATOM 257 OE2 GLU A 16 24.428 2.693 -4.336 1.00 0.00 O ATOM 0 H GLU A 16 27.208 -1.145 -4.517 1.00 0.00 H new ATOM 0 HA GLU A 16 28.513 0.239 -2.540 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.543 -0.528 -2.620 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.217 0.847 -1.768 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.745 1.993 -3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.513 0.551 -4.773 1.00 0.00 H new ATOM 264 N SER A 17 27.557 -2.666 -1.527 1.00 0.00 N ATOM 265 CA SER A 17 27.391 -3.607 -0.433 1.00 0.00 C ATOM 266 C SER A 17 28.739 -3.965 0.214 1.00 0.00 C ATOM 267 O SER A 17 28.836 -4.067 1.428 1.00 0.00 O ATOM 268 CB SER A 17 26.696 -4.868 -0.974 1.00 0.00 C ATOM 269 OG SER A 17 25.779 -5.426 -0.053 1.00 0.00 O ATOM 0 H SER A 17 27.524 -3.090 -2.454 1.00 0.00 H new ATOM 0 HA SER A 17 26.779 -3.148 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.172 -4.621 -1.897 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.450 -5.613 -1.226 1.00 0.00 H new ATOM 0 HG SER A 17 25.365 -6.222 -0.446 1.00 0.00 H new ATOM 275 N LEU A 18 29.762 -4.139 -0.662 1.00 0.00 N ATOM 276 CA LEU A 18 31.108 -4.405 -0.158 1.00 0.00 C ATOM 277 C LEU A 18 31.796 -3.104 0.265 1.00 0.00 C ATOM 278 O LEU A 18 32.708 -3.118 1.079 1.00 0.00 O ATOM 279 CB LEU A 18 31.943 -5.246 -1.142 1.00 0.00 C ATOM 280 CG LEU A 18 32.436 -4.599 -2.445 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.438 -3.485 -2.199 1.00 0.00 C ATOM 282 CD2 LEU A 18 33.101 -5.659 -3.340 1.00 0.00 C ATOM 0 H LEU A 18 29.675 -4.100 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 18 31.019 -5.020 0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.818 -5.609 -0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.350 -6.120 -1.413 1.00 0.00 H new ATOM 0 HG LEU A 18 31.560 -4.171 -2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.754 -3.062 -3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.975 -2.706 -1.593 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.306 -3.885 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.448 -5.191 -4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.949 -6.098 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.378 -6.439 -3.578 1.00 0.00 H new ATOM 294 N VAL A 19 31.294 -2.001 -0.331 1.00 0.00 N ATOM 295 CA VAL A 19 31.841 -0.668 -0.131 1.00 0.00 C ATOM 296 C VAL A 19 31.651 -0.229 1.324 1.00 0.00 C ATOM 297 O VAL A 19 32.580 0.195 1.992 1.00 0.00 O ATOM 298 CB VAL A 19 31.113 0.310 -1.061 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.353 1.740 -0.643 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.498 0.173 -2.539 1.00 0.00 C ATOM 0 H VAL A 19 30.495 -2.025 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 19 32.907 -0.677 -0.356 1.00 0.00 H new ATOM 0 HB VAL A 19 30.059 0.047 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.825 2.411 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 19 30.987 1.888 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.421 1.955 -0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 19 30.940 0.899 -3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.566 0.355 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.262 -0.833 -2.885 1.00 0.00 H new ATOM 310 N ILE A 20 30.369 -0.356 1.732 1.00 0.00 N ATOM 311 CA ILE A 20 29.914 -0.014 3.066 1.00 0.00 C ATOM 312 C ILE A 20 30.779 -0.699 4.124 1.00 0.00 C ATOM 313 O ILE A 20 31.399 -0.057 4.960 1.00 0.00 O ATOM 314 CB ILE A 20 28.396 -0.333 3.179 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.632 0.904 3.639 1.00 0.00 C ATOM 316 CG2 ILE A 20 27.984 -1.550 4.024 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.883 1.236 5.104 1.00 0.00 C ATOM 0 H ILE A 20 29.626 -0.704 1.126 1.00 0.00 H new ATOM 0 HA ILE A 20 30.030 1.054 3.252 1.00 0.00 H new ATOM 0 HB ILE A 20 28.126 -0.626 2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.921 1.755 3.023 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.565 0.746 3.484 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.899 -1.650 4.013 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.436 -2.451 3.609 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.325 -1.413 5.050 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.315 2.125 5.378 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.568 0.398 5.726 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.946 1.423 5.258 1.00 0.00 H new ATOM 329 N GLN A 21 30.797 -2.034 4.006 1.00 0.00 N ATOM 330 CA GLN A 21 31.509 -2.818 4.999 1.00 0.00 C ATOM 331 C GLN A 21 33.027 -2.688 4.836 1.00 0.00 C ATOM 332 O GLN A 21 33.765 -3.010 5.755 1.00 0.00 O ATOM 333 CB GLN A 21 31.056 -4.286 4.947 1.00 0.00 C ATOM 334 CG GLN A 21 30.163 -4.651 6.146 1.00 0.00 C ATOM 335 CD GLN A 21 30.049 -6.167 6.340 1.00 0.00 C ATOM 336 OE1 GLN A 21 28.980 -6.753 6.292 1.00 0.00 O ATOM 337 NE2 GLN A 21 31.240 -6.752 6.582 1.00 0.00 N ATOM 0 H GLN A 21 30.345 -2.567 3.263 1.00 0.00 H new ATOM 0 HA GLN A 21 31.263 -2.423 5.985 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.511 -4.466 4.020 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.931 -4.936 4.934 1.00 0.00 H new ATOM 0 HG2 GLN A 21 30.570 -4.200 7.051 1.00 0.00 H new ATOM 0 HG3 GLN A 21 29.169 -4.229 5.999 1.00 0.00 H new ATOM 0 HE21 GLN A 21 32.090 -6.188 6.605 1.00 0.00 H new ATOM 0 HE22 GLN A 21 31.291 -7.758 6.742 1.00 0.00 H new ATOM 346 N ALA A 22 33.449 -2.203 3.648 1.00 0.00 N ATOM 347 CA ALA A 22 34.876 -2.039 3.409 1.00 0.00 C ATOM 348 C ALA A 22 35.406 -0.725 3.965 1.00 0.00 C ATOM 349 O ALA A 22 36.589 -0.633 4.242 1.00 0.00 O ATOM 350 CB ALA A 22 35.237 -2.094 1.919 1.00 0.00 C ATOM 0 H ALA A 22 32.841 -1.931 2.876 1.00 0.00 H new ATOM 0 HA ALA A 22 35.341 -2.878 3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.313 -1.966 1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.939 -3.058 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.716 -1.297 1.389 1.00 0.00 H new ATOM 356 N TYR A 23 34.511 0.274 4.106 1.00 0.00 N ATOM 357 CA TYR A 23 34.962 1.552 4.659 1.00 0.00 C ATOM 358 C TYR A 23 34.960 1.458 6.190 1.00 0.00 C ATOM 359 O TYR A 23 35.928 1.796 6.853 1.00 0.00 O ATOM 360 CB TYR A 23 34.052 2.694 4.161 1.00 0.00 C ATOM 361 CG TYR A 23 34.823 3.933 3.777 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.597 3.917 2.631 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.768 5.103 4.520 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.269 5.053 2.199 1.00 0.00 C ATOM 365 CE2 TYR A 23 35.477 6.230 4.120 1.00 0.00 C ATOM 366 CZ TYR A 23 36.194 6.226 2.933 1.00 0.00 C ATOM 367 OH TYR A 23 36.820 7.366 2.466 1.00 0.00 O ATOM 0 H TYR A 23 33.523 0.222 3.857 1.00 0.00 H new ATOM 0 HA TYR A 23 35.976 1.771 4.324 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.480 2.347 3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.334 2.946 4.941 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.680 3.003 2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 23 34.169 5.139 5.418 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.851 5.022 1.290 1.00 0.00 H new ATOM 0 HE2 TYR A 23 35.469 7.115 4.738 1.00 0.00 H new ATOM 0 HH TYR A 23 36.671 8.102 3.096 1.00 0.00 H new ATOM 377 N PHE A 24 33.804 0.953 6.669 1.00 0.00 N ATOM 378 CA PHE A 24 33.493 0.780 8.081 1.00 0.00 C ATOM 379 C PHE A 24 34.426 -0.262 8.746 1.00 0.00 C ATOM 380 O PHE A 24 34.816 -0.095 9.892 1.00 0.00 O ATOM 381 CB PHE A 24 32.027 0.320 8.220 1.00 0.00 C ATOM 382 CG PHE A 24 30.985 1.404 8.072 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.848 2.135 6.894 1.00 0.00 C ATOM 384 CD2 PHE A 24 30.113 1.680 9.125 1.00 0.00 C ATOM 385 CE1 PHE A 24 29.849 3.086 6.753 1.00 0.00 C ATOM 386 CE2 PHE A 24 29.111 2.632 8.987 1.00 0.00 C ATOM 387 CZ PHE A 24 28.970 3.328 7.798 1.00 0.00 C ATOM 0 H PHE A 24 33.047 0.649 6.056 1.00 0.00 H new ATOM 0 HA PHE A 24 33.643 1.735 8.585 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.834 -0.449 7.472 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.903 -0.147 9.197 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.532 1.958 6.077 1.00 0.00 H new ATOM 0 HD2 PHE A 24 30.218 1.147 10.059 1.00 0.00 H new ATOM 0 HE1 PHE A 24 29.755 3.638 5.830 1.00 0.00 H new ATOM 0 HE2 PHE A 24 28.440 2.830 9.810 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.180 4.055 7.685 1.00 0.00 H new ATOM 397 N ALA A 25 34.770 -1.326 7.977 1.00 0.00 N ATOM 398 CA ALA A 25 35.729 -2.318 8.477 1.00 0.00 C ATOM 399 C ALA A 25 37.145 -1.726 8.542 1.00 0.00 C ATOM 400 O ALA A 25 37.942 -2.115 9.382 1.00 0.00 O ATOM 401 CB ALA A 25 35.764 -3.574 7.597 1.00 0.00 C ATOM 0 H ALA A 25 34.407 -1.508 7.041 1.00 0.00 H new ATOM 0 HA ALA A 25 35.395 -2.596 9.477 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.487 -4.282 8.002 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.776 -4.034 7.579 1.00 0.00 H new ATOM 0 HB3 ALA A 25 36.055 -3.300 6.583 1.00 0.00 H new ATOM 407 N CYS A 26 37.396 -0.763 7.625 1.00 0.00 N ATOM 408 CA CYS A 26 38.679 -0.063 7.619 1.00 0.00 C ATOM 409 C CYS A 26 38.657 1.198 8.507 1.00 0.00 C ATOM 410 O CYS A 26 39.574 2.001 8.434 1.00 0.00 O ATOM 411 CB CYS A 26 39.080 0.300 6.179 1.00 0.00 C ATOM 412 SG CYS A 26 40.594 -0.561 5.675 1.00 0.00 S ATOM 0 H CYS A 26 36.740 -0.466 6.902 1.00 0.00 H new ATOM 0 HA CYS A 26 39.423 -0.740 8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.269 0.041 5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.230 1.377 6.102 1.00 0.00 H new ATOM 0 HG CYS A 26 40.728 -0.483 4.384 1.00 0.00 H new ATOM 418 N GLU A 27 37.588 1.349 9.329 1.00 0.00 N ATOM 419 CA GLU A 27 37.432 2.546 10.160 1.00 0.00 C ATOM 420 C GLU A 27 37.381 3.808 9.275 1.00 0.00 C ATOM 421 O GLU A 27 38.317 4.586 9.191 1.00 0.00 O ATOM 422 CB GLU A 27 38.508 2.612 11.268 1.00 0.00 C ATOM 423 CG GLU A 27 38.608 3.995 11.950 1.00 0.00 C ATOM 424 CD GLU A 27 39.218 3.999 13.361 1.00 0.00 C ATOM 425 OE1 GLU A 27 39.435 2.932 13.928 1.00 0.00 O ATOM 426 OE2 GLU A 27 39.467 5.089 13.882 1.00 0.00 O ATOM 0 H GLU A 27 36.839 0.664 9.426 1.00 0.00 H new ATOM 0 HA GLU A 27 36.479 2.491 10.686 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.286 1.858 12.024 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.477 2.357 10.838 1.00 0.00 H new ATOM 0 HG2 GLU A 27 39.203 4.651 11.315 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.608 4.426 12.005 1.00 0.00 H new ATOM 433 N LYS A 28 36.206 3.912 8.630 1.00 0.00 N ATOM 434 CA LYS A 28 35.772 5.003 7.770 1.00 0.00 C ATOM 435 C LYS A 28 36.923 5.781 7.069 1.00 0.00 C ATOM 436 O LYS A 28 36.997 7.003 7.132 1.00 0.00 O ATOM 437 CB LYS A 28 34.861 5.939 8.584 1.00 0.00 C ATOM 438 CG LYS A 28 33.692 5.220 9.279 1.00 0.00 C ATOM 439 CD LYS A 28 32.635 4.733 8.281 1.00 0.00 C ATOM 440 CE LYS A 28 31.309 5.510 8.330 1.00 0.00 C ATOM 441 NZ LYS A 28 31.419 6.932 8.593 1.00 0.00 N ATOM 0 H LYS A 28 35.496 3.184 8.707 1.00 0.00 H new ATOM 0 HA LYS A 28 35.220 4.559 6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.461 6.449 9.338 1.00 0.00 H new ATOM 0 HB3 LYS A 28 34.461 6.707 7.922 1.00 0.00 H new ATOM 0 HG2 LYS A 28 34.075 4.370 9.844 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.227 5.896 9.997 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.045 4.802 7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 28 32.432 3.679 8.471 1.00 0.00 H new ATOM 0 HE2 LYS A 28 30.795 5.375 7.378 1.00 0.00 H new ATOM 0 HE3 LYS A 28 30.678 5.065 9.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 30.589 7.422 8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 31.465 7.093 9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.282 7.302 8.146 1.00 0.00 H new ATOM 455 N ASN A 29 37.816 4.996 6.430 1.00 0.00 N ATOM 456 CA ASN A 29 39.081 5.536 5.924 1.00 0.00 C ATOM 457 C ASN A 29 39.089 5.438 4.417 1.00 0.00 C ATOM 458 O ASN A 29 38.495 4.526 3.859 1.00 0.00 O ATOM 459 CB ASN A 29 40.251 4.693 6.460 1.00 0.00 C ATOM 460 CG ASN A 29 41.219 5.553 7.271 1.00 0.00 C ATOM 461 OD1 ASN A 29 41.760 6.540 6.794 1.00 0.00 O ATOM 462 ND2 ASN A 29 41.377 5.124 8.535 1.00 0.00 N ATOM 0 H ASN A 29 37.681 4.000 6.257 1.00 0.00 H new ATOM 0 HA ASN A 29 39.184 6.572 6.245 1.00 0.00 H new ATOM 0 HB2 ASN A 29 39.867 3.886 7.083 1.00 0.00 H new ATOM 0 HB3 ASN A 29 40.781 4.229 5.628 1.00 0.00 H new ATOM 0 HD21 ASN A 29 41.986 5.634 9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 29 40.888 4.288 8.855 1.00 0.00 H new ATOM 469 N GLU A 30 39.788 6.404 3.795 1.00 0.00 N ATOM 470 CA GLU A 30 39.747 6.531 2.342 1.00 0.00 C ATOM 471 C GLU A 30 40.838 5.678 1.680 1.00 0.00 C ATOM 472 O GLU A 30 40.575 4.883 0.791 1.00 0.00 O ATOM 473 CB GLU A 30 39.779 8.007 1.905 1.00 0.00 C ATOM 474 CG GLU A 30 39.414 9.023 3.008 1.00 0.00 C ATOM 475 CD GLU A 30 38.781 10.292 2.413 1.00 0.00 C ATOM 476 OE1 GLU A 30 37.593 10.254 2.095 1.00 0.00 O ATOM 477 OE2 GLU A 30 39.476 11.300 2.279 1.00 0.00 O ATOM 0 H GLU A 30 40.374 7.091 4.270 1.00 0.00 H new ATOM 0 HA GLU A 30 38.794 6.135 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.778 8.239 1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 30 39.091 8.138 1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.720 8.564 3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 30 40.309 9.290 3.570 1.00 0.00 H new ATOM 484 N ASN A 31 42.064 5.897 2.193 1.00 0.00 N ATOM 485 CA ASN A 31 43.240 5.167 1.740 1.00 0.00 C ATOM 486 C ASN A 31 43.143 3.687 2.147 1.00 0.00 C ATOM 487 O ASN A 31 43.396 2.799 1.349 1.00 0.00 O ATOM 488 CB ASN A 31 44.490 5.799 2.387 1.00 0.00 C ATOM 489 CG ASN A 31 45.327 6.640 1.409 1.00 0.00 C ATOM 490 OD1 ASN A 31 44.821 7.401 0.603 1.00 0.00 O ATOM 491 ND2 ASN A 31 46.652 6.501 1.613 1.00 0.00 N ATOM 0 H ASN A 31 42.255 6.580 2.926 1.00 0.00 H new ATOM 0 HA ASN A 31 43.306 5.223 0.653 1.00 0.00 H new ATOM 0 HB2 ASN A 31 44.179 6.428 3.221 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.115 5.008 2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 31 47.313 7.058 1.071 1.00 0.00 H new ATOM 0 HD22 ASN A 31 46.994 5.839 2.310 1.00 0.00 H new ATOM 498 N LEU A 32 42.768 3.499 3.435 1.00 0.00 N ATOM 499 CA LEU A 32 42.694 2.159 4.011 1.00 0.00 C ATOM 500 C LEU A 32 41.586 1.329 3.339 1.00 0.00 C ATOM 501 O LEU A 32 41.718 0.128 3.170 1.00 0.00 O ATOM 502 CB LEU A 32 42.452 2.244 5.531 1.00 0.00 C ATOM 503 CG LEU A 32 43.188 1.144 6.314 1.00 0.00 C ATOM 504 CD1 LEU A 32 44.681 1.465 6.424 1.00 0.00 C ATOM 505 CD2 LEU A 32 42.579 0.936 7.705 1.00 0.00 C ATOM 0 H LEU A 32 42.518 4.252 4.076 1.00 0.00 H new ATOM 0 HA LEU A 32 43.646 1.660 3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.777 3.220 5.892 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.383 2.171 5.729 1.00 0.00 H new ATOM 0 HG LEU A 32 43.071 0.213 5.759 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.183 0.674 6.982 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.113 1.535 5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.812 2.414 6.943 1.00 0.00 H new ATOM 0 HD21 LEU A 32 43.126 0.151 8.228 1.00 0.00 H new ATOM 0 HD22 LEU A 32 42.644 1.864 8.273 1.00 0.00 H new ATOM 0 HD23 LEU A 32 41.533 0.645 7.605 1.00 0.00 H new ATOM 517 N ALA A 33 40.508 2.057 2.959 1.00 0.00 N ATOM 518 CA ALA A 33 39.400 1.427 2.252 1.00 0.00 C ATOM 519 C ALA A 33 39.770 1.052 0.825 1.00 0.00 C ATOM 520 O ALA A 33 39.351 0.011 0.355 1.00 0.00 O ATOM 521 CB ALA A 33 38.209 2.353 2.174 1.00 0.00 C ATOM 0 H ALA A 33 40.396 3.056 3.131 1.00 0.00 H new ATOM 0 HA ALA A 33 39.158 0.529 2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.397 1.858 1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.880 2.608 3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.489 3.263 1.643 1.00 0.00 H new ATOM 527 N ALA A 34 40.587 1.912 0.179 1.00 0.00 N ATOM 528 CA ALA A 34 41.135 1.574 -1.138 1.00 0.00 C ATOM 529 C ALA A 34 42.291 0.547 -1.024 1.00 0.00 C ATOM 530 O ALA A 34 43.011 0.293 -1.979 1.00 0.00 O ATOM 531 CB ALA A 34 41.626 2.855 -1.819 1.00 0.00 C ATOM 0 H ALA A 34 40.872 2.821 0.542 1.00 0.00 H new ATOM 0 HA ALA A 34 40.349 1.114 -1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 34 42.035 2.612 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.792 3.548 -1.935 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.400 3.318 -1.207 1.00 0.00 H new ATOM 537 N ASN A 35 42.401 -0.024 0.195 1.00 0.00 N ATOM 538 CA ASN A 35 43.308 -1.112 0.509 1.00 0.00 C ATOM 539 C ASN A 35 42.513 -2.347 0.957 1.00 0.00 C ATOM 540 O ASN A 35 42.992 -3.465 0.842 1.00 0.00 O ATOM 541 CB ASN A 35 44.257 -0.655 1.632 1.00 0.00 C ATOM 542 CG ASN A 35 45.685 -0.776 1.101 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.127 0.001 0.274 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.285 -1.909 1.499 1.00 0.00 N ATOM 0 H ASN A 35 41.843 0.276 0.994 1.00 0.00 H new ATOM 0 HA ASN A 35 43.887 -1.378 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.041 0.373 1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.125 -1.272 2.521 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.185 -2.177 1.101 1.00 0.00 H new ATOM 0 HD22 ASN A 35 45.841 -2.502 2.200 1.00 0.00 H new ATOM 551 N PHE A 36 41.288 -2.096 1.459 1.00 0.00 N ATOM 552 CA PHE A 36 40.402 -3.211 1.802 1.00 0.00 C ATOM 553 C PHE A 36 39.529 -3.604 0.599 1.00 0.00 C ATOM 554 O PHE A 36 38.986 -4.698 0.527 1.00 0.00 O ATOM 555 CB PHE A 36 39.527 -2.819 2.991 1.00 0.00 C ATOM 556 CG PHE A 36 38.951 -4.025 3.689 1.00 0.00 C ATOM 557 CD1 PHE A 36 39.763 -4.860 4.446 1.00 0.00 C ATOM 558 CD2 PHE A 36 37.598 -4.310 3.595 1.00 0.00 C ATOM 559 CE1 PHE A 36 39.220 -5.946 5.122 1.00 0.00 C ATOM 560 CE2 PHE A 36 37.042 -5.381 4.282 1.00 0.00 C ATOM 561 CZ PHE A 36 37.855 -6.200 5.053 1.00 0.00 C ATOM 0 H PHE A 36 40.905 -1.166 1.629 1.00 0.00 H new ATOM 0 HA PHE A 36 41.009 -4.075 2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.117 -2.237 3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.716 -2.176 2.648 1.00 0.00 H new ATOM 0 HD1 PHE A 36 40.823 -4.664 4.510 1.00 0.00 H new ATOM 0 HD2 PHE A 36 36.966 -3.689 2.977 1.00 0.00 H new ATOM 0 HE1 PHE A 36 39.860 -6.594 5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 36 35.982 -5.576 4.217 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.429 -7.030 5.597 1.00 0.00 H new ATOM 571 N LEU A 37 39.424 -2.655 -0.336 1.00 0.00 N ATOM 572 CA LEU A 37 38.653 -2.865 -1.545 1.00 0.00 C ATOM 573 C LEU A 37 39.538 -3.495 -2.627 1.00 0.00 C ATOM 574 O LEU A 37 39.086 -4.327 -3.399 1.00 0.00 O ATOM 575 CB LEU A 37 38.080 -1.505 -1.960 1.00 0.00 C ATOM 576 CG LEU A 37 36.771 -1.210 -1.203 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.670 0.164 -0.561 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.615 -1.410 -2.161 1.00 0.00 C ATOM 0 H LEU A 37 39.866 -1.738 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 37 37.829 -3.561 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.809 -0.720 -1.756 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.895 -1.496 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 37 36.747 -1.905 -0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.708 0.260 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.474 0.286 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.755 0.932 -1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.676 -1.206 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.721 -0.729 -3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.615 -2.439 -2.522 1.00 0.00 H new ATOM 590 N LEU A 38 40.808 -3.031 -2.638 1.00 0.00 N ATOM 591 CA LEU A 38 41.734 -3.367 -3.720 1.00 0.00 C ATOM 592 C LEU A 38 42.843 -4.319 -3.235 1.00 0.00 C ATOM 593 O LEU A 38 43.664 -4.778 -4.016 1.00 0.00 O ATOM 594 CB LEU A 38 42.343 -2.089 -4.324 1.00 0.00 C ATOM 595 CG LEU A 38 41.392 -0.881 -4.380 1.00 0.00 C ATOM 596 CD1 LEU A 38 42.018 0.298 -5.126 1.00 0.00 C ATOM 597 CD2 LEU A 38 40.040 -1.200 -4.989 1.00 0.00 C ATOM 0 H LEU A 38 41.203 -2.430 -1.914 1.00 0.00 H new ATOM 0 HA LEU A 38 41.168 -3.884 -4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.223 -1.813 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.686 -2.310 -5.335 1.00 0.00 H new ATOM 0 HG LEU A 38 41.226 -0.607 -3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.316 1.131 -5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 38 42.933 0.605 -4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.253 -0.001 -6.148 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.423 -0.302 -4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 38 40.176 -1.555 -6.011 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.549 -1.974 -4.399 1.00 0.00 H new