USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0101 K(o=-0.01,f=-0.91) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.29 USER MOD Single : A 26 CYS SG : rot -177:sc= -4.09! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= 0.258 F(o=-0.62,f=0.26) USER MOD Single : A 31 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.081) USER MOD Single : A 35 ASN : amide:sc=-0.00997 X(o=-0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.063 8.640 -0.027 1.00 0.00 N ATOM 71 CA ALA A 5 32.980 7.592 -0.406 1.00 0.00 C ATOM 72 C ALA A 5 32.212 6.365 -0.885 1.00 0.00 C ATOM 73 O ALA A 5 32.754 5.607 -1.671 1.00 0.00 O ATOM 74 CB ALA A 5 33.883 7.258 0.768 1.00 0.00 C ATOM 0 HA ALA A 5 33.603 7.934 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.575 6.466 0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.446 8.145 1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.277 6.922 1.609 1.00 0.00 H new ATOM 80 N ILE A 6 30.949 6.181 -0.420 1.00 0.00 N ATOM 81 CA ILE A 6 30.234 4.937 -0.752 1.00 0.00 C ATOM 82 C ILE A 6 29.963 4.809 -2.273 1.00 0.00 C ATOM 83 O ILE A 6 29.603 3.750 -2.758 1.00 0.00 O ATOM 84 CB ILE A 6 28.956 4.720 0.095 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.271 4.869 1.594 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.301 3.341 -0.130 1.00 0.00 C ATOM 87 CD1 ILE A 6 28.038 4.727 2.497 1.00 0.00 C ATOM 0 H ILE A 6 30.432 6.845 0.156 1.00 0.00 H new ATOM 0 HA ILE A 6 30.907 4.124 -0.479 1.00 0.00 H new ATOM 0 HB ILE A 6 28.251 5.484 -0.232 1.00 0.00 H new ATOM 0 HG12 ILE A 6 30.008 4.118 1.878 1.00 0.00 H new ATOM 0 HG13 ILE A 6 29.727 5.844 1.766 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.411 3.255 0.494 1.00 0.00 H new ATOM 0 HG22 ILE A 6 28.021 3.238 -1.178 1.00 0.00 H new ATOM 0 HG23 ILE A 6 29.008 2.555 0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 6 28.335 4.843 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 6 27.308 5.495 2.240 1.00 0.00 H new ATOM 0 HD13 ILE A 6 27.594 3.742 2.354 1.00 0.00 H new ATOM 99 N GLU A 7 30.177 5.938 -2.980 1.00 0.00 N ATOM 100 CA GLU A 7 30.047 6.022 -4.429 1.00 0.00 C ATOM 101 C GLU A 7 31.428 6.115 -5.104 1.00 0.00 C ATOM 102 O GLU A 7 31.578 5.729 -6.248 1.00 0.00 O ATOM 103 CB GLU A 7 29.174 7.238 -4.767 1.00 0.00 C ATOM 104 CG GLU A 7 29.694 8.556 -4.167 1.00 0.00 C ATOM 105 CD GLU A 7 28.722 9.734 -4.348 1.00 0.00 C ATOM 106 OE1 GLU A 7 27.865 9.679 -5.229 1.00 0.00 O ATOM 107 OE2 GLU A 7 28.833 10.703 -3.597 1.00 0.00 O ATOM 0 H GLU A 7 30.447 6.820 -2.546 1.00 0.00 H new ATOM 0 HA GLU A 7 29.573 5.118 -4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.113 7.341 -5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.161 7.059 -4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.885 8.412 -3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.648 8.807 -4.631 1.00 0.00 H new ATOM 114 N ARG A 8 32.412 6.634 -4.337 1.00 0.00 N ATOM 115 CA ARG A 8 33.790 6.761 -4.816 1.00 0.00 C ATOM 116 C ARG A 8 34.551 5.417 -4.737 1.00 0.00 C ATOM 117 O ARG A 8 35.535 5.200 -5.424 1.00 0.00 O ATOM 118 CB ARG A 8 34.485 7.861 -3.985 1.00 0.00 C ATOM 119 CG ARG A 8 35.224 8.895 -4.845 1.00 0.00 C ATOM 120 CD ARG A 8 35.208 10.312 -4.243 1.00 0.00 C ATOM 121 NE ARG A 8 34.024 11.064 -4.664 1.00 0.00 N ATOM 122 CZ ARG A 8 33.864 11.502 -5.939 1.00 0.00 C ATOM 123 NH1 ARG A 8 34.779 11.253 -6.876 1.00 0.00 N ATOM 124 NH2 ARG A 8 32.775 12.187 -6.268 1.00 0.00 N ATOM 0 H ARG A 8 32.269 6.969 -3.384 1.00 0.00 H new ATOM 0 HA ARG A 8 33.789 7.041 -5.870 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.740 8.372 -3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.193 7.396 -3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.258 8.575 -4.977 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.771 8.924 -5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.230 10.246 -3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 8 36.107 10.848 -4.548 1.00 0.00 H new ATOM 0 HE ARG A 8 33.297 11.265 -3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.619 10.724 -6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.639 11.591 -7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.063 12.382 -5.564 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.650 12.518 -7.225 1.00 0.00 H new ATOM 138 N LEU A 9 34.008 4.556 -3.852 1.00 0.00 N ATOM 139 CA LEU A 9 34.511 3.229 -3.527 1.00 0.00 C ATOM 140 C LEU A 9 33.862 2.200 -4.470 1.00 0.00 C ATOM 141 O LEU A 9 34.417 1.165 -4.805 1.00 0.00 O ATOM 142 CB LEU A 9 34.104 2.916 -2.090 1.00 0.00 C ATOM 143 CG LEU A 9 34.795 3.787 -1.023 1.00 0.00 C ATOM 144 CD1 LEU A 9 33.928 3.793 0.240 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.211 3.328 -0.707 1.00 0.00 C ATOM 0 H LEU A 9 33.166 4.790 -3.325 1.00 0.00 H new ATOM 0 HA LEU A 9 35.595 3.189 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.025 3.039 -1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.325 1.869 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 9 34.893 4.797 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.404 4.406 1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.946 4.204 0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.816 2.774 0.609 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.644 3.981 0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.187 2.304 -0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.817 3.370 -1.612 1.00 0.00 H new ATOM 157 N LYS A 10 32.629 2.584 -4.847 1.00 0.00 N ATOM 158 CA LYS A 10 31.818 1.840 -5.797 1.00 0.00 C ATOM 159 C LYS A 10 32.277 2.152 -7.239 1.00 0.00 C ATOM 160 O LYS A 10 32.188 1.324 -8.130 1.00 0.00 O ATOM 161 CB LYS A 10 30.356 2.291 -5.599 1.00 0.00 C ATOM 162 CG LYS A 10 29.376 1.146 -5.330 1.00 0.00 C ATOM 163 CD LYS A 10 28.672 0.659 -6.599 1.00 0.00 C ATOM 164 CE LYS A 10 27.625 1.622 -7.160 1.00 0.00 C ATOM 165 NZ LYS A 10 27.408 1.309 -8.566 1.00 0.00 N ATOM 0 H LYS A 10 32.175 3.426 -4.493 1.00 0.00 H new ATOM 0 HA LYS A 10 31.917 0.767 -5.635 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.314 2.993 -4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 10 30.031 2.831 -6.488 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.913 0.313 -4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.628 1.475 -4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 10 29.424 0.474 -7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 10 28.191 -0.296 -6.387 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.692 1.531 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.962 2.653 -7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 26.697 1.958 -8.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 28.301 1.416 -9.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 27.070 0.329 -8.655 1.00 0.00 H new ATOM 179 N ALA A 11 32.763 3.409 -7.393 1.00 0.00 N ATOM 180 CA ALA A 11 33.190 3.929 -8.690 1.00 0.00 C ATOM 181 C ALA A 11 34.556 3.365 -9.110 1.00 0.00 C ATOM 182 O ALA A 11 34.888 3.344 -10.284 1.00 0.00 O ATOM 183 CB ALA A 11 33.263 5.458 -8.633 1.00 0.00 C ATOM 0 H ALA A 11 32.864 4.073 -6.625 1.00 0.00 H new ATOM 0 HA ALA A 11 32.456 3.616 -9.432 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.582 5.843 -9.602 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.280 5.860 -8.388 1.00 0.00 H new ATOM 0 HB3 ALA A 11 33.979 5.760 -7.869 1.00 0.00 H new ATOM 189 N LEU A 12 35.292 2.873 -8.085 1.00 0.00 N ATOM 190 CA LEU A 12 36.508 2.089 -8.291 1.00 0.00 C ATOM 191 C LEU A 12 36.224 0.845 -9.180 1.00 0.00 C ATOM 192 O LEU A 12 37.133 0.304 -9.794 1.00 0.00 O ATOM 193 CB LEU A 12 37.029 1.662 -6.902 1.00 0.00 C ATOM 194 CG LEU A 12 38.025 2.628 -6.222 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.740 2.780 -4.718 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.469 2.145 -6.382 1.00 0.00 C ATOM 0 H LEU A 12 35.052 3.013 -7.104 1.00 0.00 H new ATOM 0 HA LEU A 12 37.257 2.687 -8.810 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.173 1.530 -6.240 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.509 0.688 -7.000 1.00 0.00 H new ATOM 0 HG LEU A 12 37.895 3.590 -6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.463 3.467 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.733 3.173 -4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.822 1.808 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.144 2.847 -5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.576 1.161 -5.926 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.717 2.083 -7.442 1.00 0.00 H new ATOM 208 N GLY A 13 34.926 0.449 -9.217 1.00 0.00 N ATOM 209 CA GLY A 13 34.447 -0.634 -10.081 1.00 0.00 C ATOM 210 C GLY A 13 33.653 -1.709 -9.309 1.00 0.00 C ATOM 211 O GLY A 13 33.181 -2.680 -9.887 1.00 0.00 O ATOM 0 H GLY A 13 34.195 0.875 -8.648 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.815 -0.215 -10.864 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.299 -1.102 -10.575 1.00 0.00 H new ATOM 215 N PHE A 14 33.555 -1.486 -7.982 1.00 0.00 N ATOM 216 CA PHE A 14 33.027 -2.462 -7.051 1.00 0.00 C ATOM 217 C PHE A 14 31.573 -2.128 -6.689 1.00 0.00 C ATOM 218 O PHE A 14 31.149 -0.977 -6.929 1.00 0.00 O ATOM 219 CB PHE A 14 33.941 -2.410 -5.818 1.00 0.00 C ATOM 220 CG PHE A 14 35.386 -2.728 -6.120 1.00 0.00 C ATOM 221 CD1 PHE A 14 36.250 -1.734 -6.555 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.882 -4.026 -5.967 1.00 0.00 C ATOM 223 CE1 PHE A 14 37.571 -2.030 -6.866 1.00 0.00 C ATOM 224 CE2 PHE A 14 37.209 -4.320 -6.249 1.00 0.00 C ATOM 225 CZ PHE A 14 38.054 -3.323 -6.705 1.00 0.00 C ATOM 0 H PHE A 14 33.846 -0.614 -7.540 1.00 0.00 H new ATOM 0 HA PHE A 14 33.013 -3.464 -7.480 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.882 -1.416 -5.375 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.571 -3.114 -5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 14 35.892 -0.720 -6.653 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.224 -4.811 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 14 38.225 -1.253 -7.234 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.581 -5.325 -6.113 1.00 0.00 H new ATOM 0 HZ PHE A 14 39.085 -3.549 -6.935 1.00 0.00 H new ATOM 235 N PRO A 15 30.802 -3.088 -6.119 1.00 0.00 N ATOM 236 CA PRO A 15 29.431 -2.878 -5.641 1.00 0.00 C ATOM 237 C PRO A 15 29.367 -2.223 -4.251 1.00 0.00 C ATOM 238 O PRO A 15 30.319 -2.290 -3.480 1.00 0.00 O ATOM 239 CB PRO A 15 28.831 -4.281 -5.573 1.00 0.00 C ATOM 240 CG PRO A 15 30.020 -5.200 -5.316 1.00 0.00 C ATOM 241 CD PRO A 15 31.225 -4.483 -5.932 1.00 0.00 C ATOM 0 HA PRO A 15 28.897 -2.199 -6.306 1.00 0.00 H new ATOM 0 HB2 PRO A 15 28.092 -4.357 -4.775 1.00 0.00 H new ATOM 0 HB3 PRO A 15 28.324 -4.540 -6.503 1.00 0.00 H new ATOM 0 HG2 PRO A 15 30.165 -5.367 -4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.868 -6.178 -5.774 1.00 0.00 H new ATOM 0 HD2 PRO A 15 32.094 -4.545 -5.277 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.508 -4.937 -6.881 1.00 0.00 H new ATOM 249 N GLU A 16 28.210 -1.580 -3.971 1.00 0.00 N ATOM 250 CA GLU A 16 28.032 -0.838 -2.717 1.00 0.00 C ATOM 251 C GLU A 16 28.126 -1.724 -1.446 1.00 0.00 C ATOM 252 O GLU A 16 28.256 -1.235 -0.334 1.00 0.00 O ATOM 253 CB GLU A 16 26.701 -0.058 -2.665 1.00 0.00 C ATOM 254 CG GLU A 16 26.061 0.301 -4.020 1.00 0.00 C ATOM 255 CD GLU A 16 25.060 -0.745 -4.558 1.00 0.00 C ATOM 256 OE1 GLU A 16 24.705 -1.676 -3.833 1.00 0.00 O ATOM 257 OE2 GLU A 16 24.639 -0.613 -5.706 1.00 0.00 O ATOM 0 H GLU A 16 27.401 -1.564 -4.591 1.00 0.00 H new ATOM 0 HA GLU A 16 28.867 -0.137 -2.715 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.983 -0.646 -2.094 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.868 0.866 -2.111 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.548 1.258 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.853 0.438 -4.756 1.00 0.00 H new ATOM 264 N SER A 17 28.010 -3.043 -1.688 1.00 0.00 N ATOM 265 CA SER A 17 27.876 -4.014 -0.615 1.00 0.00 C ATOM 266 C SER A 17 29.210 -4.260 0.103 1.00 0.00 C ATOM 267 O SER A 17 29.249 -4.367 1.318 1.00 0.00 O ATOM 268 CB SER A 17 27.321 -5.319 -1.219 1.00 0.00 C ATOM 269 OG SER A 17 26.366 -5.941 -0.381 1.00 0.00 O ATOM 0 H SER A 17 28.008 -3.450 -2.623 1.00 0.00 H new ATOM 0 HA SER A 17 27.191 -3.628 0.140 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.866 -5.103 -2.186 1.00 0.00 H new ATOM 0 HB3 SER A 17 28.144 -6.010 -1.402 1.00 0.00 H new ATOM 0 HG SER A 17 26.043 -6.762 -0.807 1.00 0.00 H new ATOM 275 N LEU A 18 30.291 -4.328 -0.714 1.00 0.00 N ATOM 276 CA LEU A 18 31.623 -4.453 -0.133 1.00 0.00 C ATOM 277 C LEU A 18 32.132 -3.098 0.344 1.00 0.00 C ATOM 278 O LEU A 18 32.957 -3.033 1.243 1.00 0.00 O ATOM 279 CB LEU A 18 32.617 -5.134 -1.087 1.00 0.00 C ATOM 280 CG LEU A 18 32.615 -4.686 -2.553 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.225 -3.307 -2.753 1.00 0.00 C ATOM 282 CD2 LEU A 18 33.369 -5.729 -3.394 1.00 0.00 C ATOM 0 H LEU A 18 30.258 -4.299 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 18 31.540 -5.107 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.621 -4.982 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.424 -6.207 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 18 31.577 -4.611 -2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.195 -3.046 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.658 -2.572 -2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.260 -3.314 -2.410 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.373 -5.420 -4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.395 -5.812 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.874 -6.696 -3.304 1.00 0.00 H new ATOM 294 N VAL A 19 31.598 -2.042 -0.299 1.00 0.00 N ATOM 295 CA VAL A 19 32.030 -0.678 -0.046 1.00 0.00 C ATOM 296 C VAL A 19 31.753 -0.289 1.402 1.00 0.00 C ATOM 297 O VAL A 19 32.630 0.150 2.123 1.00 0.00 O ATOM 298 CB VAL A 19 31.284 0.260 -0.995 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.452 1.693 -0.561 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.748 0.138 -2.448 1.00 0.00 C ATOM 0 H VAL A 19 30.862 -2.122 -1.000 1.00 0.00 H new ATOM 0 HA VAL A 19 33.104 -0.600 -0.218 1.00 0.00 H new ATOM 0 HB VAL A 19 30.237 -0.039 -0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.914 2.347 -1.248 1.00 0.00 H new ATOM 0 HG12 VAL A 19 31.053 1.817 0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.511 1.953 -0.566 1.00 0.00 H new ATOM 0 HG21 VAL A 19 31.180 0.829 -3.071 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.809 0.379 -2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.586 -0.882 -2.797 1.00 0.00 H new ATOM 310 N ILE A 20 30.462 -0.476 1.745 1.00 0.00 N ATOM 311 CA ILE A 20 29.945 -0.152 3.057 1.00 0.00 C ATOM 312 C ILE A 20 30.795 -0.789 4.158 1.00 0.00 C ATOM 313 O ILE A 20 31.285 -0.117 5.051 1.00 0.00 O ATOM 314 CB ILE A 20 28.444 -0.538 3.103 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.606 0.648 3.576 1.00 0.00 C ATOM 316 CG2 ILE A 20 28.082 -1.807 3.892 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.818 0.977 5.052 1.00 0.00 C ATOM 0 H ILE A 20 29.762 -0.857 1.108 1.00 0.00 H new ATOM 0 HA ILE A 20 30.011 0.919 3.247 1.00 0.00 H new ATOM 0 HB ILE A 20 28.205 -0.798 2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.853 1.523 2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.551 0.432 3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.005 -1.968 3.848 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.595 -2.665 3.457 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.389 -1.689 4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.196 1.828 5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.544 0.115 5.660 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.866 1.223 5.223 1.00 0.00 H new ATOM 329 N GLN A 21 30.947 -2.118 4.000 1.00 0.00 N ATOM 330 CA GLN A 21 31.631 -2.911 5.007 1.00 0.00 C ATOM 331 C GLN A 21 33.164 -2.793 4.898 1.00 0.00 C ATOM 332 O GLN A 21 33.868 -3.199 5.810 1.00 0.00 O ATOM 333 CB GLN A 21 31.180 -4.383 4.903 1.00 0.00 C ATOM 334 CG GLN A 21 30.616 -4.911 6.232 1.00 0.00 C ATOM 335 CD GLN A 21 30.564 -6.446 6.268 1.00 0.00 C ATOM 336 OE1 GLN A 21 30.891 -7.138 5.319 1.00 0.00 O ATOM 337 NE2 GLN A 21 30.146 -6.924 7.460 1.00 0.00 N ATOM 0 H GLN A 21 30.608 -2.646 3.196 1.00 0.00 H new ATOM 0 HA GLN A 21 31.358 -2.520 5.987 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.421 -4.475 4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 21 32.025 -5.000 4.598 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.232 -4.550 7.056 1.00 0.00 H new ATOM 0 HG3 GLN A 21 29.614 -4.511 6.384 1.00 0.00 H new ATOM 0 HE21 GLN A 21 29.889 -6.278 8.207 1.00 0.00 H new ATOM 0 HE22 GLN A 21 30.087 -7.931 7.614 1.00 0.00 H new ATOM 346 N ALA A 22 33.638 -2.228 3.766 1.00 0.00 N ATOM 347 CA ALA A 22 35.069 -2.002 3.558 1.00 0.00 C ATOM 348 C ALA A 22 35.492 -0.611 4.027 1.00 0.00 C ATOM 349 O ALA A 22 36.674 -0.347 4.181 1.00 0.00 O ATOM 350 CB ALA A 22 35.455 -2.109 2.079 1.00 0.00 C ATOM 0 H ALA A 22 33.048 -1.925 2.992 1.00 0.00 H new ATOM 0 HA ALA A 22 35.574 -2.774 4.139 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.525 -1.935 1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.210 -3.105 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.905 -1.364 1.505 1.00 0.00 H new ATOM 356 N TYR A 23 34.480 0.258 4.228 1.00 0.00 N ATOM 357 CA TYR A 23 34.757 1.597 4.729 1.00 0.00 C ATOM 358 C TYR A 23 34.690 1.547 6.250 1.00 0.00 C ATOM 359 O TYR A 23 35.673 1.774 6.936 1.00 0.00 O ATOM 360 CB TYR A 23 33.751 2.608 4.130 1.00 0.00 C ATOM 361 CG TYR A 23 34.401 3.924 3.792 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.425 3.936 2.863 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.001 5.130 4.359 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.053 5.111 2.502 1.00 0.00 C ATOM 365 CE2 TYR A 23 34.640 6.318 4.014 1.00 0.00 C ATOM 366 CZ TYR A 23 35.674 6.311 3.081 1.00 0.00 C ATOM 367 OH TYR A 23 36.338 7.463 2.702 1.00 0.00 O ATOM 0 H TYR A 23 33.496 0.055 4.054 1.00 0.00 H new ATOM 0 HA TYR A 23 35.750 1.932 4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.304 2.184 3.231 1.00 0.00 H new ATOM 0 HB3 TYR A 23 32.941 2.776 4.840 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.740 3.007 2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.189 5.145 5.071 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.843 5.095 1.765 1.00 0.00 H new ATOM 0 HE2 TYR A 23 34.333 7.247 4.471 1.00 0.00 H new ATOM 0 HH TYR A 23 35.967 8.229 3.188 1.00 0.00 H new ATOM 377 N PHE A 24 33.470 1.196 6.702 1.00 0.00 N ATOM 378 CA PHE A 24 33.133 1.067 8.112 1.00 0.00 C ATOM 379 C PHE A 24 34.049 0.075 8.872 1.00 0.00 C ATOM 380 O PHE A 24 34.333 0.285 10.039 1.00 0.00 O ATOM 381 CB PHE A 24 31.659 0.633 8.227 1.00 0.00 C ATOM 382 CG PHE A 24 30.706 1.802 8.250 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.299 2.437 7.079 1.00 0.00 C ATOM 384 CD2 PHE A 24 30.205 2.253 9.464 1.00 0.00 C ATOM 385 CE1 PHE A 24 29.393 3.490 7.121 1.00 0.00 C ATOM 386 CE2 PHE A 24 29.303 3.308 9.512 1.00 0.00 C ATOM 387 CZ PHE A 24 28.893 3.924 8.342 1.00 0.00 C ATOM 0 H PHE A 24 32.688 0.994 6.080 1.00 0.00 H new ATOM 0 HA PHE A 24 33.289 2.038 8.582 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.410 -0.017 7.388 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.528 0.045 9.135 1.00 0.00 H new ATOM 0 HD1 PHE A 24 30.692 2.108 6.128 1.00 0.00 H new ATOM 0 HD2 PHE A 24 30.520 1.778 10.381 1.00 0.00 H new ATOM 0 HE1 PHE A 24 29.078 3.970 6.206 1.00 0.00 H new ATOM 0 HE2 PHE A 24 28.921 3.648 10.463 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.186 4.740 8.379 1.00 0.00 H new ATOM 397 N ALA A 25 34.499 -0.997 8.169 1.00 0.00 N ATOM 398 CA ALA A 25 35.406 -1.947 8.821 1.00 0.00 C ATOM 399 C ALA A 25 36.828 -1.378 8.932 1.00 0.00 C ATOM 400 O ALA A 25 37.544 -1.674 9.875 1.00 0.00 O ATOM 401 CB ALA A 25 35.468 -3.275 8.065 1.00 0.00 C ATOM 0 H ALA A 25 34.258 -1.210 7.201 1.00 0.00 H new ATOM 0 HA ALA A 25 35.005 -2.120 9.820 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.150 -3.954 8.577 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.473 -3.719 8.028 1.00 0.00 H new ATOM 0 HB3 ALA A 25 35.825 -3.100 7.050 1.00 0.00 H new ATOM 407 N CYS A 26 37.184 -0.552 7.923 1.00 0.00 N ATOM 408 CA CYS A 26 38.511 0.059 7.893 1.00 0.00 C ATOM 409 C CYS A 26 38.517 1.450 8.560 1.00 0.00 C ATOM 410 O CYS A 26 39.432 2.224 8.330 1.00 0.00 O ATOM 411 CB CYS A 26 39.002 0.132 6.437 1.00 0.00 C ATOM 412 SG CYS A 26 40.528 -0.805 6.175 1.00 0.00 S ATOM 0 H CYS A 26 36.579 -0.303 7.140 1.00 0.00 H new ATOM 0 HA CYS A 26 39.196 -0.562 8.471 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.225 -0.251 5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.168 1.174 6.164 1.00 0.00 H new ATOM 0 HG CYS A 26 40.921 -0.659 4.944 1.00 0.00 H new ATOM 418 N GLU A 27 37.465 1.731 9.375 1.00 0.00 N ATOM 419 CA GLU A 27 37.295 3.040 10.016 1.00 0.00 C ATOM 420 C GLU A 27 37.159 4.152 8.954 1.00 0.00 C ATOM 421 O GLU A 27 38.021 4.999 8.787 1.00 0.00 O ATOM 422 CB GLU A 27 38.406 3.318 11.056 1.00 0.00 C ATOM 423 CG GLU A 27 38.472 4.794 11.520 1.00 0.00 C ATOM 424 CD GLU A 27 39.046 5.007 12.929 1.00 0.00 C ATOM 425 OE1 GLU A 27 38.758 4.206 13.813 1.00 0.00 O ATOM 426 OE2 GLU A 27 39.768 5.988 13.131 1.00 0.00 O ATOM 0 H GLU A 27 36.728 1.061 9.596 1.00 0.00 H new ATOM 0 HA GLU A 27 36.363 3.030 10.581 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.245 2.680 11.925 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.369 3.038 10.629 1.00 0.00 H new ATOM 0 HG2 GLU A 27 39.077 5.356 10.809 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.467 5.215 11.486 1.00 0.00 H new ATOM 433 N LYS A 28 35.996 4.072 8.278 1.00 0.00 N ATOM 434 CA LYS A 28 35.512 5.003 7.261 1.00 0.00 C ATOM 435 C LYS A 28 36.631 5.768 6.500 1.00 0.00 C ATOM 436 O LYS A 28 36.554 6.979 6.298 1.00 0.00 O ATOM 437 CB LYS A 28 34.500 5.993 7.873 1.00 0.00 C ATOM 438 CG LYS A 28 33.606 5.410 8.980 1.00 0.00 C ATOM 439 CD LYS A 28 34.257 5.457 10.371 1.00 0.00 C ATOM 440 CE LYS A 28 33.922 6.707 11.186 1.00 0.00 C ATOM 441 NZ LYS A 28 34.133 6.459 12.608 1.00 0.00 N ATOM 0 H LYS A 28 35.338 3.310 8.442 1.00 0.00 H new ATOM 0 HA LYS A 28 35.020 4.384 6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.047 6.843 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.862 6.376 7.076 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.666 5.961 9.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.362 4.376 8.735 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.945 4.577 10.934 1.00 0.00 H new ATOM 0 HD3 LYS A 28 35.339 5.394 10.254 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.545 7.540 10.859 1.00 0.00 H new ATOM 0 HE3 LYS A 28 32.886 6.996 11.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 33.901 7.317 13.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 33.520 5.678 12.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.128 6.205 12.772 1.00 0.00 H new ATOM 455 N ASN A 29 37.680 5.005 6.141 1.00 0.00 N ATOM 456 CA ASN A 29 38.929 5.606 5.674 1.00 0.00 C ATOM 457 C ASN A 29 38.991 5.416 4.177 1.00 0.00 C ATOM 458 O ASN A 29 38.538 4.401 3.663 1.00 0.00 O ATOM 459 CB ASN A 29 40.121 4.854 6.296 1.00 0.00 C ATOM 460 CG ASN A 29 40.972 5.713 7.238 1.00 0.00 C ATOM 461 OD1 ASN A 29 42.289 5.534 7.037 1.00 0.00 O flip ATOM 462 ND2 ASN A 29 40.479 6.361 8.147 1.00 0.00 N flip ATOM 0 H ASN A 29 37.683 3.985 6.167 1.00 0.00 H new ATOM 0 HA ASN A 29 38.969 6.660 5.950 1.00 0.00 H new ATOM 0 HB2 ASN A 29 39.747 3.990 6.846 1.00 0.00 H new ATOM 0 HB3 ASN A 29 40.755 4.472 5.496 1.00 0.00 H new ATOM 0 HD21 ASN A 29 39.465 6.444 8.223 1.00 0.00 H new ATOM 0 HD22 ASN A 29 41.081 6.820 8.831 1.00 0.00 H new ATOM 469 N GLU A 30 39.568 6.418 3.508 1.00 0.00 N ATOM 470 CA GLU A 30 39.571 6.429 2.054 1.00 0.00 C ATOM 471 C GLU A 30 40.735 5.593 1.515 1.00 0.00 C ATOM 472 O GLU A 30 40.586 4.813 0.594 1.00 0.00 O ATOM 473 CB GLU A 30 39.578 7.866 1.511 1.00 0.00 C ATOM 474 CG GLU A 30 39.239 8.938 2.561 1.00 0.00 C ATOM 475 CD GLU A 30 38.925 10.283 1.883 1.00 0.00 C ATOM 476 OE1 GLU A 30 39.806 10.835 1.222 1.00 0.00 O ATOM 477 OE2 GLU A 30 37.801 10.762 2.019 1.00 0.00 O ATOM 0 H GLU A 30 40.029 7.216 3.945 1.00 0.00 H new ATOM 0 HA GLU A 30 38.650 5.968 1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.562 8.080 1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 30 38.862 7.937 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.383 8.615 3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 30 40.076 9.058 3.249 1.00 0.00 H new ATOM 484 N ASN A 31 41.894 5.815 2.172 1.00 0.00 N ATOM 485 CA ASN A 31 43.117 5.128 1.789 1.00 0.00 C ATOM 486 C ASN A 31 43.045 3.639 2.153 1.00 0.00 C ATOM 487 O ASN A 31 43.345 2.775 1.346 1.00 0.00 O ATOM 488 CB ASN A 31 44.314 5.796 2.506 1.00 0.00 C ATOM 489 CG ASN A 31 45.049 6.788 1.592 1.00 0.00 C ATOM 490 OD1 ASN A 31 45.222 7.959 1.890 1.00 0.00 O ATOM 491 ND2 ASN A 31 45.467 6.204 0.451 1.00 0.00 N ATOM 0 H ASN A 31 41.995 6.458 2.958 1.00 0.00 H new ATOM 0 HA ASN A 31 43.245 5.202 0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 31 43.960 6.316 3.396 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.010 5.028 2.842 1.00 0.00 H new ATOM 0 HD21 ASN A 31 45.973 6.751 -0.246 1.00 0.00 H new ATOM 0 HD22 ASN A 31 45.278 5.216 0.285 1.00 0.00 H new ATOM 498 N LEU A 32 42.631 3.416 3.419 1.00 0.00 N ATOM 499 CA LEU A 32 42.592 2.065 3.963 1.00 0.00 C ATOM 500 C LEU A 32 41.486 1.215 3.318 1.00 0.00 C ATOM 501 O LEU A 32 41.620 0.010 3.189 1.00 0.00 O ATOM 502 CB LEU A 32 42.384 2.141 5.485 1.00 0.00 C ATOM 503 CG LEU A 32 43.159 1.056 6.246 1.00 0.00 C ATOM 504 CD1 LEU A 32 44.671 1.302 6.177 1.00 0.00 C ATOM 505 CD2 LEU A 32 42.696 0.969 7.705 1.00 0.00 C ATOM 0 H LEU A 32 42.327 4.146 4.063 1.00 0.00 H new ATOM 0 HA LEU A 32 43.541 1.579 3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.697 3.122 5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.321 2.045 5.707 1.00 0.00 H new ATOM 0 HG LEU A 32 42.948 0.102 5.762 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.193 0.517 6.725 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.994 1.294 5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.903 2.270 6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 32 43.261 0.193 8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 32 42.863 1.927 8.197 1.00 0.00 H new ATOM 0 HD23 LEU A 32 41.634 0.725 7.736 1.00 0.00 H new ATOM 517 N ALA A 33 40.405 1.929 2.917 1.00 0.00 N ATOM 518 CA ALA A 33 39.315 1.270 2.211 1.00 0.00 C ATOM 519 C ALA A 33 39.704 0.937 0.773 1.00 0.00 C ATOM 520 O ALA A 33 39.361 -0.125 0.288 1.00 0.00 O ATOM 521 CB ALA A 33 38.074 2.141 2.208 1.00 0.00 C ATOM 0 H ALA A 33 40.279 2.929 3.071 1.00 0.00 H new ATOM 0 HA ALA A 33 39.103 0.340 2.739 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.272 1.630 1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.763 2.334 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.294 3.086 1.712 1.00 0.00 H new ATOM 527 N ALA A 34 40.468 1.858 0.142 1.00 0.00 N ATOM 528 CA ALA A 34 41.022 1.599 -1.192 1.00 0.00 C ATOM 529 C ALA A 34 42.203 0.604 -1.143 1.00 0.00 C ATOM 530 O ALA A 34 42.893 0.388 -2.128 1.00 0.00 O ATOM 531 CB ALA A 34 41.489 2.915 -1.821 1.00 0.00 C ATOM 0 H ALA A 34 40.708 2.769 0.533 1.00 0.00 H new ATOM 0 HA ALA A 34 40.233 1.152 -1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 34 41.900 2.719 -2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.643 3.597 -1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.257 3.366 -1.193 1.00 0.00 H new ATOM 537 N ASN A 35 42.370 0.009 0.055 1.00 0.00 N ATOM 538 CA ASN A 35 43.263 -1.111 0.261 1.00 0.00 C ATOM 539 C ASN A 35 42.430 -2.366 0.572 1.00 0.00 C ATOM 540 O ASN A 35 42.772 -3.459 0.148 1.00 0.00 O ATOM 541 CB ASN A 35 44.223 -0.759 1.411 1.00 0.00 C ATOM 542 CG ASN A 35 45.655 -0.967 0.906 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.075 -2.071 0.612 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.297 0.192 0.683 1.00 0.00 N ATOM 0 H ASN A 35 41.880 0.305 0.899 1.00 0.00 H new ATOM 0 HA ASN A 35 43.854 -1.317 -0.631 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.076 0.273 1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.028 -1.390 2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.213 0.190 0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 35 45.869 1.074 0.963 1.00 0.00 H new ATOM 551 N PHE A 36 41.317 -2.165 1.302 1.00 0.00 N ATOM 552 CA PHE A 36 40.423 -3.285 1.629 1.00 0.00 C ATOM 553 C PHE A 36 39.447 -3.616 0.474 1.00 0.00 C ATOM 554 O PHE A 36 38.708 -4.592 0.513 1.00 0.00 O ATOM 555 CB PHE A 36 39.643 -2.929 2.898 1.00 0.00 C ATOM 556 CG PHE A 36 39.080 -4.150 3.575 1.00 0.00 C ATOM 557 CD1 PHE A 36 39.888 -4.920 4.401 1.00 0.00 C ATOM 558 CD2 PHE A 36 37.756 -4.519 3.388 1.00 0.00 C ATOM 559 CE1 PHE A 36 39.369 -6.031 5.050 1.00 0.00 C ATOM 560 CE2 PHE A 36 37.230 -5.628 4.035 1.00 0.00 C ATOM 561 CZ PHE A 36 38.037 -6.380 4.874 1.00 0.00 C ATOM 0 H PHE A 36 41.022 -1.260 1.668 1.00 0.00 H new ATOM 0 HA PHE A 36 41.030 -4.176 1.789 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.299 -2.400 3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.831 -2.248 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 36 40.925 -4.653 4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 36 37.127 -3.936 2.731 1.00 0.00 H new ATOM 0 HE1 PHE A 36 40.002 -6.625 5.693 1.00 0.00 H new ATOM 0 HE2 PHE A 36 36.197 -5.904 3.885 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.630 -7.237 5.390 1.00 0.00 H new ATOM 571 N LEU A 37 39.495 -2.747 -0.546 1.00 0.00 N ATOM 572 CA LEU A 37 38.678 -2.894 -1.736 1.00 0.00 C ATOM 573 C LEU A 37 39.512 -3.509 -2.856 1.00 0.00 C ATOM 574 O LEU A 37 39.038 -4.339 -3.616 1.00 0.00 O ATOM 575 CB LEU A 37 38.134 -1.505 -2.094 1.00 0.00 C ATOM 576 CG LEU A 37 36.896 -1.208 -1.232 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.760 0.217 -0.731 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.659 -1.621 -1.992 1.00 0.00 C ATOM 0 H LEU A 37 40.103 -1.928 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 37 37.836 -3.567 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.899 -0.747 -1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.873 -1.465 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 37 37.025 -1.794 -0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.852 0.308 -0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.624 0.471 -0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.707 0.898 -1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.775 -1.414 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.601 -1.060 -2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.706 -2.687 -2.212 1.00 0.00 H new ATOM 590 N LEU A 38 40.774 -3.027 -2.909 1.00 0.00 N ATOM 591 CA LEU A 38 41.634 -3.311 -4.052 1.00 0.00 C ATOM 592 C LEU A 38 42.683 -4.392 -3.729 1.00 0.00 C ATOM 593 O LEU A 38 43.293 -4.947 -4.628 1.00 0.00 O ATOM 594 CB LEU A 38 42.283 -2.011 -4.545 1.00 0.00 C ATOM 595 CG LEU A 38 41.357 -0.779 -4.525 1.00 0.00 C ATOM 596 CD1 LEU A 38 42.081 0.412 -5.162 1.00 0.00 C ATOM 597 CD2 LEU A 38 40.007 -1.022 -5.199 1.00 0.00 C ATOM 0 H LEU A 38 41.202 -2.452 -2.183 1.00 0.00 H new ATOM 0 HA LEU A 38 41.020 -3.718 -4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.157 -1.801 -3.929 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.640 -2.163 -5.563 1.00 0.00 H new ATOM 0 HG LEU A 38 41.129 -0.562 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.428 1.284 -5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 38 42.988 0.630 -4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.343 0.170 -6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.406 -0.114 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 38 40.165 -1.295 -6.242 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.485 -1.831 -4.688 1.00 0.00 H new