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+ 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 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0138 USER MOD Single : A 26 CYS SG : rot 70:sc= -4.95! USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.135 (180deg=-0.614) USER MOD Single : A 29 ASN :FLIP amide:sc= 0.641 F(o=-0.023,f=0.64) USER MOD Single : A 31 ASN : amide:sc= -0.0719 X(o=-0.072,f=-0.4) USER MOD Single : A 35 ASN : amide:sc= -0.308 K(o=-0.31,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.136 8.713 0.043 1.00 0.00 N ATOM 71 CA ALA A 5 33.030 7.654 -0.395 1.00 0.00 C ATOM 72 C ALA A 5 32.234 6.439 -0.894 1.00 0.00 C ATOM 73 O ALA A 5 32.777 5.644 -1.641 1.00 0.00 O ATOM 74 CB ALA A 5 33.990 7.270 0.732 1.00 0.00 C ATOM 0 HA ALA A 5 33.623 8.022 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.654 6.476 0.390 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.582 8.140 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.420 6.921 1.593 1.00 0.00 H new ATOM 80 N ILE A 6 30.945 6.303 -0.497 1.00 0.00 N ATOM 81 CA ILE A 6 30.226 5.070 -0.855 1.00 0.00 C ATOM 82 C ILE A 6 29.914 5.007 -2.374 1.00 0.00 C ATOM 83 O ILE A 6 29.501 3.973 -2.873 1.00 0.00 O ATOM 84 CB ILE A 6 28.970 4.810 0.019 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.282 5.075 1.499 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.377 3.390 -0.106 1.00 0.00 C ATOM 87 CD1 ILE A 6 28.110 4.787 2.448 1.00 0.00 C ATOM 0 H ILE A 6 30.413 6.989 0.038 1.00 0.00 H new ATOM 0 HA ILE A 6 30.906 4.249 -0.630 1.00 0.00 H new ATOM 0 HB ILE A 6 28.220 5.502 -0.363 1.00 0.00 H new ATOM 0 HG12 ILE A 6 30.134 4.463 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 6 29.582 6.116 1.615 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.504 3.302 0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 6 28.083 3.208 -1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 6 29.125 2.656 0.193 1.00 0.00 H new ATOM 0 HD11 ILE A 6 28.412 4.999 3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 6 27.262 5.418 2.181 1.00 0.00 H new ATOM 0 HD13 ILE A 6 27.823 3.739 2.364 1.00 0.00 H new ATOM 99 N GLU A 7 30.151 6.145 -3.074 1.00 0.00 N ATOM 100 CA GLU A 7 30.004 6.180 -4.532 1.00 0.00 C ATOM 101 C GLU A 7 31.371 6.029 -5.241 1.00 0.00 C ATOM 102 O GLU A 7 31.432 5.549 -6.361 1.00 0.00 O ATOM 103 CB GLU A 7 29.277 7.461 -4.985 1.00 0.00 C ATOM 104 CG GLU A 7 30.072 8.773 -4.817 1.00 0.00 C ATOM 105 CD GLU A 7 29.583 9.878 -5.773 1.00 0.00 C ATOM 106 OE1 GLU A 7 29.527 9.633 -6.977 1.00 0.00 O ATOM 107 OE2 GLU A 7 29.277 10.977 -5.308 1.00 0.00 O ATOM 0 H GLU A 7 30.439 7.029 -2.653 1.00 0.00 H new ATOM 0 HA GLU A 7 29.390 5.328 -4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.008 7.352 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.346 7.547 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.983 9.120 -3.788 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.129 8.580 -4.998 1.00 0.00 H new ATOM 114 N ARG A 8 32.434 6.475 -4.532 1.00 0.00 N ATOM 115 CA ARG A 8 33.794 6.536 -5.076 1.00 0.00 C ATOM 116 C ARG A 8 34.481 5.156 -4.999 1.00 0.00 C ATOM 117 O ARG A 8 35.149 4.710 -5.917 1.00 0.00 O ATOM 118 CB ARG A 8 34.572 7.615 -4.297 1.00 0.00 C ATOM 119 CG ARG A 8 35.419 8.520 -5.199 1.00 0.00 C ATOM 120 CD ARG A 8 35.857 9.814 -4.495 1.00 0.00 C ATOM 121 NE ARG A 8 35.158 10.968 -5.058 1.00 0.00 N ATOM 122 CZ ARG A 8 35.529 11.543 -6.226 1.00 0.00 C ATOM 123 NH1 ARG A 8 36.578 11.098 -6.915 1.00 0.00 N ATOM 124 NH2 ARG A 8 34.831 12.568 -6.695 1.00 0.00 N ATOM 0 H ARG A 8 32.364 6.801 -3.568 1.00 0.00 H new ATOM 0 HA ARG A 8 33.769 6.805 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.867 8.229 -3.737 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.221 7.130 -3.568 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.302 7.973 -5.529 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.848 8.772 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.650 9.742 -3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 8 36.934 9.946 -4.602 1.00 0.00 H new ATOM 0 HE ARG A 8 34.361 11.354 -4.552 1.00 0.00 H new ATOM 0 HH11 ARG A 8 37.120 10.308 -6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 8 36.839 11.547 -7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 8 34.024 12.915 -6.177 1.00 0.00 H new ATOM 0 HH22 ARG A 8 35.101 13.009 -7.574 1.00 0.00 H new ATOM 138 N LEU A 9 34.213 4.534 -3.834 1.00 0.00 N ATOM 139 CA LEU A 9 34.533 3.157 -3.484 1.00 0.00 C ATOM 140 C LEU A 9 33.849 2.179 -4.447 1.00 0.00 C ATOM 141 O LEU A 9 34.358 1.115 -4.763 1.00 0.00 O ATOM 142 CB LEU A 9 34.040 2.903 -2.064 1.00 0.00 C ATOM 143 CG LEU A 9 34.763 3.751 -1.004 1.00 0.00 C ATOM 144 CD1 LEU A 9 33.910 3.787 0.268 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.180 3.262 -0.731 1.00 0.00 C ATOM 0 H LEU A 9 33.738 5.019 -3.073 1.00 0.00 H new ATOM 0 HA LEU A 9 35.610 3.003 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 9 32.971 3.110 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.171 1.848 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 9 34.879 4.765 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.413 4.386 1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.939 4.228 0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.770 2.772 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.644 3.896 0.025 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.147 2.234 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.764 3.306 -1.650 1.00 0.00 H new ATOM 157 N LYS A 10 32.658 2.639 -4.871 1.00 0.00 N ATOM 158 CA LYS A 10 31.827 1.922 -5.825 1.00 0.00 C ATOM 159 C LYS A 10 32.298 2.198 -7.267 1.00 0.00 C ATOM 160 O LYS A 10 32.175 1.361 -8.147 1.00 0.00 O ATOM 161 CB LYS A 10 30.375 2.411 -5.648 1.00 0.00 C ATOM 162 CG LYS A 10 29.393 1.296 -5.274 1.00 0.00 C ATOM 163 CD LYS A 10 28.375 0.934 -6.360 1.00 0.00 C ATOM 164 CE LYS A 10 27.569 2.092 -6.946 1.00 0.00 C ATOM 165 NZ LYS A 10 26.457 1.534 -7.705 1.00 0.00 N ATOM 0 H LYS A 10 32.254 3.521 -4.555 1.00 0.00 H new ATOM 0 HA LYS A 10 31.897 0.849 -5.647 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.351 3.179 -4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 10 30.043 2.880 -6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.962 0.402 -5.019 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.852 1.596 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 10 28.905 0.440 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 10 27.677 0.207 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.200 2.739 -6.150 1.00 0.00 H new ATOM 0 HE3 LYS A 10 28.199 2.706 -7.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.893 2.307 -8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 26.825 0.932 -8.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.857 0.964 -7.074 1.00 0.00 H new ATOM 179 N ALA A 11 32.827 3.429 -7.447 1.00 0.00 N ATOM 180 CA ALA A 11 33.252 3.891 -8.768 1.00 0.00 C ATOM 181 C ALA A 11 34.592 3.258 -9.179 1.00 0.00 C ATOM 182 O ALA A 11 34.940 3.220 -10.349 1.00 0.00 O ATOM 183 CB ALA A 11 33.382 5.417 -8.760 1.00 0.00 C ATOM 0 H ALA A 11 32.965 4.107 -6.697 1.00 0.00 H new ATOM 0 HA ALA A 11 32.498 3.586 -9.494 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.699 5.760 -9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.419 5.863 -8.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 34.121 5.715 -8.017 1.00 0.00 H new ATOM 189 N LEU A 12 35.284 2.731 -8.144 1.00 0.00 N ATOM 190 CA LEU A 12 36.465 1.896 -8.319 1.00 0.00 C ATOM 191 C LEU A 12 36.131 0.617 -9.132 1.00 0.00 C ATOM 192 O LEU A 12 37.018 -0.006 -9.697 1.00 0.00 O ATOM 193 CB LEU A 12 36.982 1.543 -6.911 1.00 0.00 C ATOM 194 CG LEU A 12 37.953 2.587 -6.311 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.663 2.874 -4.831 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.387 2.090 -6.393 1.00 0.00 C ATOM 0 H LEU A 12 35.029 2.880 -7.168 1.00 0.00 H new ATOM 0 HA LEU A 12 37.230 2.428 -8.884 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.130 1.429 -6.241 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.485 0.577 -6.953 1.00 0.00 H new ATOM 0 HG LEU A 12 37.811 3.497 -6.894 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.372 3.613 -4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.649 3.260 -4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.762 1.953 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.056 2.837 -5.966 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.481 1.158 -5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.653 1.918 -7.436 1.00 0.00 H new ATOM 208 N GLY A 13 34.815 0.291 -9.162 1.00 0.00 N ATOM 209 CA GLY A 13 34.281 -0.816 -9.962 1.00 0.00 C ATOM 210 C GLY A 13 33.464 -1.815 -9.118 1.00 0.00 C ATOM 211 O GLY A 13 33.059 -2.866 -9.602 1.00 0.00 O ATOM 0 H GLY A 13 34.104 0.793 -8.630 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.650 -0.415 -10.756 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.105 -1.342 -10.444 1.00 0.00 H new ATOM 215 N PHE A 14 33.268 -1.441 -7.838 1.00 0.00 N ATOM 216 CA PHE A 14 32.695 -2.315 -6.831 1.00 0.00 C ATOM 217 C PHE A 14 31.233 -1.888 -6.570 1.00 0.00 C ATOM 218 O PHE A 14 30.861 -0.760 -6.956 1.00 0.00 O ATOM 219 CB PHE A 14 33.595 -2.186 -5.580 1.00 0.00 C ATOM 220 CG PHE A 14 35.032 -2.611 -5.825 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.914 -1.767 -6.496 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.510 -3.856 -5.402 1.00 0.00 C ATOM 223 CE1 PHE A 14 37.212 -2.173 -6.787 1.00 0.00 C ATOM 224 CE2 PHE A 14 36.813 -4.255 -5.673 1.00 0.00 C ATOM 225 CZ PHE A 14 37.660 -3.422 -6.380 1.00 0.00 C ATOM 0 H PHE A 14 33.509 -0.515 -7.486 1.00 0.00 H new ATOM 0 HA PHE A 14 32.662 -3.360 -7.139 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.583 -1.151 -5.238 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.177 -2.792 -4.776 1.00 0.00 H new ATOM 0 HD1 PHE A 14 35.585 -0.783 -6.795 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.855 -4.518 -4.855 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.873 -1.515 -7.331 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.165 -5.217 -5.331 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.665 -3.741 -6.614 1.00 0.00 H new ATOM 235 N PRO A 15 30.405 -2.751 -5.934 1.00 0.00 N ATOM 236 CA PRO A 15 29.046 -2.441 -5.463 1.00 0.00 C ATOM 237 C PRO A 15 29.035 -1.844 -4.038 1.00 0.00 C ATOM 238 O PRO A 15 29.944 -2.084 -3.252 1.00 0.00 O ATOM 239 CB PRO A 15 28.360 -3.807 -5.419 1.00 0.00 C ATOM 240 CG PRO A 15 29.486 -4.777 -5.074 1.00 0.00 C ATOM 241 CD PRO A 15 30.750 -4.150 -5.670 1.00 0.00 C ATOM 0 HA PRO A 15 28.567 -1.706 -6.109 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.569 -3.832 -4.670 1.00 0.00 H new ATOM 0 HB3 PRO A 15 27.901 -4.054 -6.376 1.00 0.00 H new ATOM 0 HG2 PRO A 15 29.580 -4.904 -3.996 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.299 -5.764 -5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.589 -4.224 -4.978 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.047 -4.661 -6.586 1.00 0.00 H new ATOM 249 N GLU A 16 27.960 -1.068 -3.749 1.00 0.00 N ATOM 250 CA GLU A 16 27.771 -0.402 -2.454 1.00 0.00 C ATOM 251 C GLU A 16 27.753 -1.371 -1.245 1.00 0.00 C ATOM 252 O GLU A 16 27.797 -0.933 -0.105 1.00 0.00 O ATOM 253 CB GLU A 16 26.485 0.453 -2.436 1.00 0.00 C ATOM 254 CG GLU A 16 26.636 1.787 -3.182 1.00 0.00 C ATOM 255 CD GLU A 16 25.503 2.784 -2.890 1.00 0.00 C ATOM 256 OE1 GLU A 16 25.556 3.454 -1.858 1.00 0.00 O ATOM 257 OE2 GLU A 16 24.590 2.894 -3.706 1.00 0.00 O ATOM 0 H GLU A 16 27.206 -0.892 -4.413 1.00 0.00 H new ATOM 0 HA GLU A 16 28.645 0.240 -2.344 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.671 -0.117 -2.884 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.203 0.652 -1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.588 2.241 -2.909 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.671 1.593 -4.254 1.00 0.00 H new ATOM 264 N SER A 17 27.673 -2.683 -1.548 1.00 0.00 N ATOM 265 CA SER A 17 27.515 -3.690 -0.503 1.00 0.00 C ATOM 266 C SER A 17 28.844 -3.990 0.212 1.00 0.00 C ATOM 267 O SER A 17 28.899 -4.063 1.429 1.00 0.00 O ATOM 268 CB SER A 17 26.936 -4.974 -1.116 1.00 0.00 C ATOM 269 OG SER A 17 26.040 -5.568 -0.190 1.00 0.00 O ATOM 0 H SER A 17 27.715 -3.056 -2.496 1.00 0.00 H new ATOM 0 HA SER A 17 26.829 -3.297 0.247 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.417 -4.745 -2.047 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.739 -5.669 -1.361 1.00 0.00 H new ATOM 0 HG SER A 17 25.666 -6.387 -0.576 1.00 0.00 H new ATOM 275 N LEU A 18 29.900 -4.158 -0.622 1.00 0.00 N ATOM 276 CA LEU A 18 31.230 -4.390 -0.072 1.00 0.00 C ATOM 277 C LEU A 18 31.876 -3.064 0.340 1.00 0.00 C ATOM 278 O LEU A 18 32.758 -3.045 1.186 1.00 0.00 O ATOM 279 CB LEU A 18 32.096 -5.220 -1.035 1.00 0.00 C ATOM 280 CG LEU A 18 32.286 -4.665 -2.450 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.212 -3.459 -2.425 1.00 0.00 C ATOM 282 CD2 LEU A 18 32.847 -5.760 -3.380 1.00 0.00 C ATOM 0 H LEU A 18 29.848 -4.136 -1.640 1.00 0.00 H new ATOM 0 HA LEU A 18 31.141 -4.989 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.081 -5.344 -0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.655 -6.214 -1.117 1.00 0.00 H new ATOM 0 HG LEU A 18 31.317 -4.346 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.337 -3.076 -3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.781 -2.682 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.183 -3.754 -2.026 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.978 -5.354 -4.383 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.809 -6.103 -2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.151 -6.598 -3.416 1.00 0.00 H new ATOM 294 N VAL A 19 31.380 -1.980 -0.294 1.00 0.00 N ATOM 295 CA VAL A 19 31.858 -0.627 -0.043 1.00 0.00 C ATOM 296 C VAL A 19 31.628 -0.238 1.422 1.00 0.00 C ATOM 297 O VAL A 19 32.538 0.193 2.111 1.00 0.00 O ATOM 298 CB VAL A 19 31.096 0.348 -0.946 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.304 1.779 -0.516 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.484 0.253 -2.425 1.00 0.00 C ATOM 0 H VAL A 19 30.638 -2.031 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 19 32.926 -0.585 -0.255 1.00 0.00 H new ATOM 0 HB VAL A 19 30.052 0.054 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.749 2.443 -1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 19 30.948 1.907 0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.365 2.023 -0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 19 30.903 0.973 -3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.546 0.471 -2.537 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.280 -0.753 -2.791 1.00 0.00 H new ATOM 310 N ILE A 20 30.346 -0.407 1.818 1.00 0.00 N ATOM 311 CA ILE A 20 29.881 -0.074 3.153 1.00 0.00 C ATOM 312 C ILE A 20 30.760 -0.743 4.209 1.00 0.00 C ATOM 313 O ILE A 20 31.335 -0.094 5.068 1.00 0.00 O ATOM 314 CB ILE A 20 28.371 -0.424 3.271 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.576 0.782 3.764 1.00 0.00 C ATOM 316 CG2 ILE A 20 28.003 -1.670 4.095 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.841 1.097 5.229 1.00 0.00 C ATOM 0 H ILE A 20 29.617 -0.779 1.209 1.00 0.00 H new ATOM 0 HA ILE A 20 29.972 0.997 3.336 1.00 0.00 H new ATOM 0 HB ILE A 20 28.096 -0.692 2.251 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.829 1.652 3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.512 0.593 3.623 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.921 -1.799 4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.473 -2.549 3.654 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.355 -1.546 5.119 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.250 1.963 5.528 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.563 0.239 5.842 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.900 1.314 5.369 1.00 0.00 H new ATOM 329 N GLN A 21 30.838 -2.076 4.060 1.00 0.00 N ATOM 330 CA GLN A 21 31.524 -2.858 5.070 1.00 0.00 C ATOM 331 C GLN A 21 33.053 -2.745 4.927 1.00 0.00 C ATOM 332 O GLN A 21 33.777 -3.098 5.844 1.00 0.00 O ATOM 333 CB GLN A 21 31.053 -4.316 4.999 1.00 0.00 C ATOM 334 CG GLN A 21 31.129 -5.020 6.368 1.00 0.00 C ATOM 335 CD GLN A 21 29.738 -5.223 6.984 1.00 0.00 C ATOM 336 OE1 GLN A 21 29.234 -6.327 7.087 1.00 0.00 O ATOM 337 NE2 GLN A 21 29.146 -4.075 7.378 1.00 0.00 N ATOM 0 H GLN A 21 30.449 -2.606 3.280 1.00 0.00 H new ATOM 0 HA GLN A 21 31.274 -2.460 6.054 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.027 -4.347 4.633 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.665 -4.859 4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.620 -5.986 6.253 1.00 0.00 H new ATOM 0 HG3 GLN A 21 31.744 -4.429 7.047 1.00 0.00 H new ATOM 0 HE21 GLN A 21 29.630 -3.185 7.260 1.00 0.00 H new ATOM 0 HE22 GLN A 21 28.215 -4.098 7.794 1.00 0.00 H new ATOM 346 N ALA A 22 33.498 -2.233 3.757 1.00 0.00 N ATOM 347 CA ALA A 22 34.927 -2.042 3.521 1.00 0.00 C ATOM 348 C ALA A 22 35.426 -0.712 4.078 1.00 0.00 C ATOM 349 O ALA A 22 36.602 -0.590 4.372 1.00 0.00 O ATOM 350 CB ALA A 22 35.286 -2.071 2.032 1.00 0.00 C ATOM 0 H ALA A 22 32.895 -1.953 2.984 1.00 0.00 H new ATOM 0 HA ALA A 22 35.408 -2.875 4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.360 -1.924 1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.002 -3.034 1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.752 -1.275 1.513 1.00 0.00 H new ATOM 356 N TYR A 23 34.505 0.267 4.196 1.00 0.00 N ATOM 357 CA TYR A 23 34.897 1.560 4.759 1.00 0.00 C ATOM 358 C TYR A 23 34.869 1.449 6.288 1.00 0.00 C ATOM 359 O TYR A 23 35.823 1.781 6.973 1.00 0.00 O ATOM 360 CB TYR A 23 33.940 2.661 4.248 1.00 0.00 C ATOM 361 CG TYR A 23 34.643 3.937 3.845 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.549 3.915 2.800 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.387 5.146 4.473 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.193 5.070 2.383 1.00 0.00 C ATOM 365 CE2 TYR A 23 35.036 6.314 4.079 1.00 0.00 C ATOM 366 CZ TYR A 23 35.943 6.277 3.021 1.00 0.00 C ATOM 367 OH TYR A 23 36.605 7.403 2.575 1.00 0.00 O ATOM 0 H TYR A 23 33.526 0.188 3.920 1.00 0.00 H new ATOM 0 HA TYR A 23 35.905 1.831 4.445 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.383 2.278 3.393 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.212 2.888 5.027 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.759 2.981 2.300 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.672 5.183 5.282 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.891 5.030 1.560 1.00 0.00 H new ATOM 0 HE2 TYR A 23 34.837 7.244 4.591 1.00 0.00 H new ATOM 0 HH TYR A 23 36.333 8.176 3.112 1.00 0.00 H new ATOM 377 N PHE A 24 33.707 0.929 6.734 1.00 0.00 N ATOM 378 CA PHE A 24 33.347 0.738 8.132 1.00 0.00 C ATOM 379 C PHE A 24 34.301 -0.266 8.829 1.00 0.00 C ATOM 380 O PHE A 24 34.671 -0.071 9.976 1.00 0.00 O ATOM 381 CB PHE A 24 31.886 0.238 8.223 1.00 0.00 C ATOM 382 CG PHE A 24 30.817 1.293 8.016 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.811 2.139 6.910 1.00 0.00 C ATOM 384 CD2 PHE A 24 29.799 1.439 8.956 1.00 0.00 C ATOM 385 CE1 PHE A 24 29.831 3.107 6.744 1.00 0.00 C ATOM 386 CE2 PHE A 24 28.814 2.407 8.797 1.00 0.00 C ATOM 387 CZ PHE A 24 28.830 3.243 7.692 1.00 0.00 C ATOM 0 H PHE A 24 32.973 0.622 6.096 1.00 0.00 H new ATOM 0 HA PHE A 24 33.440 1.694 8.646 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.743 -0.548 7.481 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.737 -0.217 9.202 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.586 2.039 6.165 1.00 0.00 H new ATOM 0 HD2 PHE A 24 29.775 0.791 9.820 1.00 0.00 H new ATOM 0 HE1 PHE A 24 29.848 3.753 5.878 1.00 0.00 H new ATOM 0 HE2 PHE A 24 28.034 2.508 9.537 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.066 3.997 7.570 1.00 0.00 H new ATOM 397 N ALA A 25 34.683 -1.330 8.076 1.00 0.00 N ATOM 398 CA ALA A 25 35.642 -2.306 8.609 1.00 0.00 C ATOM 399 C ALA A 25 37.053 -1.709 8.709 1.00 0.00 C ATOM 400 O ALA A 25 37.835 -2.108 9.558 1.00 0.00 O ATOM 401 CB ALA A 25 35.715 -3.570 7.741 1.00 0.00 C ATOM 0 H ALA A 25 34.350 -1.522 7.131 1.00 0.00 H new ATOM 0 HA ALA A 25 35.281 -2.571 9.603 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.436 -4.265 8.171 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.733 -4.042 7.703 1.00 0.00 H new ATOM 0 HB3 ALA A 25 36.028 -3.301 6.732 1.00 0.00 H new ATOM 407 N CYS A 26 37.324 -0.740 7.805 1.00 0.00 N ATOM 408 CA CYS A 26 38.623 -0.070 7.811 1.00 0.00 C ATOM 409 C CYS A 26 38.608 1.226 8.643 1.00 0.00 C ATOM 410 O CYS A 26 39.569 1.980 8.587 1.00 0.00 O ATOM 411 CB CYS A 26 39.078 0.200 6.371 1.00 0.00 C ATOM 412 SG CYS A 26 40.553 -0.754 5.957 1.00 0.00 S ATOM 0 H CYS A 26 36.675 -0.419 7.086 1.00 0.00 H new ATOM 0 HA CYS A 26 39.340 -0.736 8.291 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.274 -0.053 5.680 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.283 1.263 6.246 1.00 0.00 H new ATOM 0 HG CYS A 26 40.245 -2.014 5.873 1.00 0.00 H new ATOM 418 N GLU A 27 37.499 1.451 9.400 1.00 0.00 N ATOM 419 CA GLU A 27 37.319 2.676 10.190 1.00 0.00 C ATOM 420 C GLU A 27 37.242 3.907 9.256 1.00 0.00 C ATOM 421 O GLU A 27 38.153 4.716 9.180 1.00 0.00 O ATOM 422 CB GLU A 27 38.401 2.794 11.292 1.00 0.00 C ATOM 423 CG GLU A 27 38.509 4.194 11.959 1.00 0.00 C ATOM 424 CD GLU A 27 39.843 4.947 11.706 1.00 0.00 C ATOM 425 OE1 GLU A 27 40.724 4.419 11.025 1.00 0.00 O ATOM 426 OE2 GLU A 27 39.988 6.062 12.202 1.00 0.00 O ATOM 0 H GLU A 27 36.723 0.793 9.472 1.00 0.00 H new ATOM 0 HA GLU A 27 36.368 2.629 10.720 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.193 2.055 12.065 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.368 2.539 10.859 1.00 0.00 H new ATOM 0 HG2 GLU A 27 37.687 4.814 11.600 1.00 0.00 H new ATOM 0 HG3 GLU A 27 38.375 4.077 13.034 1.00 0.00 H new ATOM 433 N LYS A 28 36.082 3.968 8.570 1.00 0.00 N ATOM 434 CA LYS A 28 35.668 5.041 7.665 1.00 0.00 C ATOM 435 C LYS A 28 36.827 5.726 6.895 1.00 0.00 C ATOM 436 O LYS A 28 36.844 6.940 6.708 1.00 0.00 O ATOM 437 CB LYS A 28 34.777 6.029 8.456 1.00 0.00 C ATOM 438 CG LYS A 28 33.361 6.100 7.887 1.00 0.00 C ATOM 439 CD LYS A 28 32.647 4.738 7.953 1.00 0.00 C ATOM 440 CE LYS A 28 31.595 4.629 9.065 1.00 0.00 C ATOM 441 NZ LYS A 28 31.952 5.307 10.296 1.00 0.00 N ATOM 0 H LYS A 28 35.380 3.231 8.641 1.00 0.00 H new ATOM 0 HA LYS A 28 35.087 4.598 6.856 1.00 0.00 H new ATOM 0 HB2 LYS A 28 34.733 5.722 9.501 1.00 0.00 H new ATOM 0 HB3 LYS A 28 35.227 7.021 8.434 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.784 6.840 8.441 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.402 6.438 6.852 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.166 4.546 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.393 3.957 8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 28 30.653 5.038 8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.421 3.575 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 31.376 4.934 11.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.959 5.147 10.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 31.777 6.327 10.194 1.00 0.00 H new ATOM 455 N ASN A 29 37.793 4.878 6.493 1.00 0.00 N ATOM 456 CA ASN A 29 39.057 5.399 5.974 1.00 0.00 C ATOM 457 C ASN A 29 39.024 5.326 4.471 1.00 0.00 C ATOM 458 O ASN A 29 38.420 4.425 3.908 1.00 0.00 O ATOM 459 CB ASN A 29 40.228 4.543 6.486 1.00 0.00 C ATOM 460 CG ASN A 29 41.151 5.382 7.368 1.00 0.00 C ATOM 461 OD1 ASN A 29 42.334 5.627 6.786 1.00 0.00 O flip ATOM 462 ND2 ASN A 29 40.803 5.798 8.463 1.00 0.00 N flip ATOM 0 H ASN A 29 37.721 3.861 6.518 1.00 0.00 H new ATOM 0 HA ASN A 29 39.191 6.428 6.307 1.00 0.00 H new ATOM 0 HB2 ASN A 29 39.846 3.693 7.052 1.00 0.00 H new ATOM 0 HB3 ASN A 29 40.788 4.139 5.643 1.00 0.00 H new ATOM 0 HD21 ASN A 29 39.881 5.561 8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 29 41.435 6.382 9.011 1.00 0.00 H new ATOM 469 N GLU A 30 39.697 6.311 3.860 1.00 0.00 N ATOM 470 CA GLU A 30 39.659 6.469 2.416 1.00 0.00 C ATOM 471 C GLU A 30 40.770 5.636 1.776 1.00 0.00 C ATOM 472 O GLU A 30 40.537 4.839 0.883 1.00 0.00 O ATOM 473 CB GLU A 30 39.698 7.952 2.000 1.00 0.00 C ATOM 474 CG GLU A 30 39.681 8.955 3.174 1.00 0.00 C ATOM 475 CD GLU A 30 39.282 10.366 2.707 1.00 0.00 C ATOM 476 OE1 GLU A 30 38.222 10.504 2.096 1.00 0.00 O ATOM 477 OE2 GLU A 30 40.024 11.314 2.967 1.00 0.00 O ATOM 0 H GLU A 30 40.268 7.002 4.347 1.00 0.00 H new ATOM 0 HA GLU A 30 38.707 6.091 2.043 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.596 8.125 1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 30 38.844 8.156 1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.982 8.612 3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 30 40.667 8.990 3.638 1.00 0.00 H new ATOM 484 N ASN A 31 41.983 5.874 2.315 1.00 0.00 N ATOM 485 CA ASN A 31 43.163 5.175 1.830 1.00 0.00 C ATOM 486 C ASN A 31 43.101 3.683 2.183 1.00 0.00 C ATOM 487 O ASN A 31 43.370 2.830 1.353 1.00 0.00 O ATOM 488 CB ASN A 31 44.423 5.826 2.440 1.00 0.00 C ATOM 489 CG ASN A 31 45.249 6.543 1.364 1.00 0.00 C ATOM 490 OD1 ASN A 31 45.454 6.046 0.269 1.00 0.00 O ATOM 491 ND2 ASN A 31 45.706 7.750 1.750 1.00 0.00 N ATOM 0 H ASN A 31 42.158 6.535 3.072 1.00 0.00 H new ATOM 0 HA ASN A 31 43.203 5.255 0.744 1.00 0.00 H new ATOM 0 HB2 ASN A 31 44.131 6.537 3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.033 5.063 2.923 1.00 0.00 H new ATOM 0 HD21 ASN A 31 46.264 8.313 1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 31 45.494 8.101 2.684 1.00 0.00 H new ATOM 498 N LEU A 32 42.729 3.438 3.462 1.00 0.00 N ATOM 499 CA LEU A 32 42.701 2.067 3.959 1.00 0.00 C ATOM 500 C LEU A 32 41.574 1.268 3.279 1.00 0.00 C ATOM 501 O LEU A 32 41.703 0.080 3.044 1.00 0.00 O ATOM 502 CB LEU A 32 42.492 2.056 5.486 1.00 0.00 C ATOM 503 CG LEU A 32 43.291 0.991 6.273 1.00 0.00 C ATOM 504 CD1 LEU A 32 43.698 -0.260 5.477 1.00 0.00 C ATOM 505 CD2 LEU A 32 44.520 1.625 6.922 1.00 0.00 C ATOM 0 H LEU A 32 42.456 4.152 4.137 1.00 0.00 H new ATOM 0 HA LEU A 32 43.658 1.600 3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.755 3.040 5.876 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.431 1.907 5.686 1.00 0.00 H new ATOM 0 HG LEU A 32 42.596 0.626 7.030 1.00 0.00 H new ATOM 0 HD11 LEU A 32 44.253 -0.939 6.125 1.00 0.00 H new ATOM 0 HD12 LEU A 32 42.804 -0.762 5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.326 0.033 4.636 1.00 0.00 H new ATOM 0 HD21 LEU A 32 45.074 0.865 7.473 1.00 0.00 H new ATOM 0 HD22 LEU A 32 45.160 2.052 6.150 1.00 0.00 H new ATOM 0 HD23 LEU A 32 44.205 2.412 7.607 1.00 0.00 H new ATOM 517 N ALA A 33 40.476 2.000 2.970 1.00 0.00 N ATOM 518 CA ALA A 33 39.365 1.355 2.280 1.00 0.00 C ATOM 519 C ALA A 33 39.724 0.990 0.844 1.00 0.00 C ATOM 520 O ALA A 33 39.341 -0.066 0.377 1.00 0.00 O ATOM 521 CB ALA A 33 38.153 2.256 2.246 1.00 0.00 C ATOM 0 H ALA A 33 40.349 2.990 3.181 1.00 0.00 H new ATOM 0 HA ALA A 33 39.143 0.446 2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.339 1.751 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.844 2.488 3.265 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.401 3.179 1.722 1.00 0.00 H new ATOM 527 N ALA A 34 40.500 1.884 0.194 1.00 0.00 N ATOM 528 CA ALA A 34 41.007 1.603 -1.153 1.00 0.00 C ATOM 529 C ALA A 34 42.164 0.573 -1.136 1.00 0.00 C ATOM 530 O ALA A 34 42.833 0.356 -2.136 1.00 0.00 O ATOM 531 CB ALA A 34 41.477 2.910 -1.798 1.00 0.00 C ATOM 0 H ALA A 34 40.781 2.787 0.576 1.00 0.00 H new ATOM 0 HA ALA A 34 40.195 1.167 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 34 41.855 2.706 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.641 3.606 -1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.270 3.349 -1.193 1.00 0.00 H new ATOM 537 N ASN A 35 42.340 -0.044 0.052 1.00 0.00 N ATOM 538 CA ASN A 35 43.266 -1.142 0.265 1.00 0.00 C ATOM 539 C ASN A 35 42.484 -2.394 0.721 1.00 0.00 C ATOM 540 O ASN A 35 42.899 -3.515 0.479 1.00 0.00 O ATOM 541 CB ASN A 35 44.274 -0.710 1.349 1.00 0.00 C ATOM 542 CG ASN A 35 45.734 -0.824 0.875 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.034 -1.048 -0.286 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.612 -0.691 1.885 1.00 0.00 N ATOM 0 H ASN A 35 41.828 0.222 0.893 1.00 0.00 H new ATOM 0 HA ASN A 35 43.796 -1.386 -0.656 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.070 0.320 1.641 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.134 -1.327 2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.612 -0.777 1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 35 46.277 -0.504 2.830 1.00 0.00 H new ATOM 551 N PHE A 36 41.334 -2.151 1.382 1.00 0.00 N ATOM 552 CA PHE A 36 40.474 -3.272 1.770 1.00 0.00 C ATOM 553 C PHE A 36 39.553 -3.689 0.609 1.00 0.00 C ATOM 554 O PHE A 36 38.994 -4.775 0.598 1.00 0.00 O ATOM 555 CB PHE A 36 39.641 -2.881 2.996 1.00 0.00 C ATOM 556 CG PHE A 36 39.099 -4.101 3.693 1.00 0.00 C ATOM 557 CD1 PHE A 36 39.952 -4.907 4.435 1.00 0.00 C ATOM 558 CD2 PHE A 36 37.755 -4.438 3.605 1.00 0.00 C ATOM 559 CE1 PHE A 36 39.468 -6.029 5.091 1.00 0.00 C ATOM 560 CE2 PHE A 36 37.262 -5.553 4.267 1.00 0.00 C ATOM 561 CZ PHE A 36 38.120 -6.347 5.016 1.00 0.00 C ATOM 0 H PHE A 36 40.995 -1.226 1.647 1.00 0.00 H new ATOM 0 HA PHE A 36 41.105 -4.125 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.255 -2.305 3.688 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.817 -2.237 2.689 1.00 0.00 H new ATOM 0 HD1 PHE A 36 41.001 -4.658 4.502 1.00 0.00 H new ATOM 0 HD2 PHE A 36 37.087 -3.827 3.016 1.00 0.00 H new ATOM 0 HE1 PHE A 36 40.140 -6.655 5.660 1.00 0.00 H new ATOM 0 HE2 PHE A 36 36.213 -5.803 4.200 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.738 -7.211 5.540 1.00 0.00 H new ATOM 571 N LEU A 37 39.444 -2.755 -0.353 1.00 0.00 N ATOM 572 CA LEU A 37 38.641 -2.942 -1.545 1.00 0.00 C ATOM 573 C LEU A 37 39.500 -3.518 -2.679 1.00 0.00 C ATOM 574 O LEU A 37 39.056 -4.378 -3.425 1.00 0.00 O ATOM 575 CB LEU A 37 38.037 -1.581 -1.918 1.00 0.00 C ATOM 576 CG LEU A 37 36.761 -1.295 -1.104 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.652 0.105 -0.521 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.556 -1.581 -1.979 1.00 0.00 C ATOM 0 H LEU A 37 39.917 -1.852 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 37 37.837 -3.657 -1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.770 -0.794 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.804 -1.563 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 37 36.807 -1.952 -0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.717 0.197 0.032 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.490 0.285 0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.670 0.838 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.643 -1.383 -1.417 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.586 -0.940 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.572 -2.626 -2.290 1.00 0.00 H new ATOM 590 N LEU A 38 40.736 -2.977 -2.765 1.00 0.00 N ATOM 591 CA LEU A 38 41.595 -3.257 -3.917 1.00 0.00 C ATOM 592 C LEU A 38 42.760 -4.196 -3.562 1.00 0.00 C ATOM 593 O LEU A 38 43.466 -4.669 -4.440 1.00 0.00 O ATOM 594 CB LEU A 38 42.150 -1.953 -4.500 1.00 0.00 C ATOM 595 CG LEU A 38 41.177 -0.765 -4.514 1.00 0.00 C ATOM 596 CD1 LEU A 38 41.854 0.418 -5.213 1.00 0.00 C ATOM 597 CD2 LEU A 38 39.805 -1.094 -5.119 1.00 0.00 C ATOM 0 H LEU A 38 41.146 -2.360 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 38 40.974 -3.760 -4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.034 -1.669 -3.930 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.477 -2.143 -5.522 1.00 0.00 H new ATOM 0 HG LEU A 38 40.954 -0.500 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.173 1.269 -5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 38 42.761 0.689 -4.673 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.111 0.139 -6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.174 -0.206 -5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 38 39.931 -1.420 -6.151 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.334 -1.890 -4.542 1.00 0.00 H new