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+ -152:sc=-0.00924 (180deg=-0.312) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0308 K(o=-0.031,f=-0.6) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.143 USER MOD Single : A 26 CYS SG : rot 166:sc= -7.18! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.021) USER MOD Single : A 31 ASN : amide:sc= -0.151 K(o=-0.15,f=-1.8!) USER MOD Single : A 35 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.078 8.651 0.003 1.00 0.00 N ATOM 71 CA ALA A 5 33.000 7.585 -0.329 1.00 0.00 C ATOM 72 C ALA A 5 32.231 6.376 -0.869 1.00 0.00 C ATOM 73 O ALA A 5 32.779 5.628 -1.651 1.00 0.00 O ATOM 74 CB ALA A 5 33.872 7.234 0.870 1.00 0.00 C ATOM 0 HA ALA A 5 33.673 7.922 -1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.557 6.431 0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.443 8.111 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.240 6.908 1.696 1.00 0.00 H new ATOM 80 N ILE A 6 30.948 6.214 -0.458 1.00 0.00 N ATOM 81 CA ILE A 6 30.230 4.984 -0.830 1.00 0.00 C ATOM 82 C ILE A 6 29.919 4.925 -2.349 1.00 0.00 C ATOM 83 O ILE A 6 29.498 3.894 -2.851 1.00 0.00 O ATOM 84 CB ILE A 6 28.971 4.725 0.034 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.235 4.980 1.528 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.404 3.294 -0.128 1.00 0.00 C ATOM 87 CD1 ILE A 6 27.961 4.873 2.380 1.00 0.00 C ATOM 0 H ILE A 6 30.419 6.883 0.101 1.00 0.00 H new ATOM 0 HA ILE A 6 30.914 4.164 -0.611 1.00 0.00 H new ATOM 0 HB ILE A 6 28.230 5.434 -0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 6 29.971 4.263 1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 6 29.668 5.972 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.523 3.178 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 6 28.128 3.128 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 6 29.161 2.567 0.167 1.00 0.00 H new ATOM 0 HD11 ILE A 6 28.205 5.062 3.425 1.00 0.00 H new ATOM 0 HD12 ILE A 6 27.232 5.609 2.039 1.00 0.00 H new ATOM 0 HD13 ILE A 6 27.540 3.872 2.281 1.00 0.00 H new ATOM 99 N GLU A 7 30.166 6.057 -3.046 1.00 0.00 N ATOM 100 CA GLU A 7 30.027 6.107 -4.502 1.00 0.00 C ATOM 101 C GLU A 7 31.406 6.111 -5.187 1.00 0.00 C ATOM 102 O GLU A 7 31.544 5.672 -6.318 1.00 0.00 O ATOM 103 CB GLU A 7 29.205 7.340 -4.904 1.00 0.00 C ATOM 104 CG GLU A 7 29.906 8.676 -4.614 1.00 0.00 C ATOM 105 CD GLU A 7 29.109 9.890 -5.120 1.00 0.00 C ATOM 106 OE1 GLU A 7 28.622 9.853 -6.252 1.00 0.00 O ATOM 107 OE2 GLU A 7 28.993 10.866 -4.383 1.00 0.00 O ATOM 0 H GLU A 7 30.460 6.936 -2.620 1.00 0.00 H new ATOM 0 HA GLU A 7 29.500 5.213 -4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.979 7.283 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.252 7.318 -4.375 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.063 8.773 -3.540 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.891 8.673 -5.081 1.00 0.00 H new ATOM 114 N ARG A 8 32.399 6.633 -4.440 1.00 0.00 N ATOM 115 CA ARG A 8 33.769 6.743 -4.938 1.00 0.00 C ATOM 116 C ARG A 8 34.515 5.401 -4.805 1.00 0.00 C ATOM 117 O ARG A 8 35.471 5.126 -5.516 1.00 0.00 O ATOM 118 CB ARG A 8 34.469 7.864 -4.147 1.00 0.00 C ATOM 119 CG ARG A 8 35.305 8.791 -5.040 1.00 0.00 C ATOM 120 CD ARG A 8 35.504 10.181 -4.421 1.00 0.00 C ATOM 121 NE ARG A 8 36.917 10.510 -4.271 1.00 0.00 N ATOM 122 CZ ARG A 8 37.643 11.089 -5.250 1.00 0.00 C ATOM 123 NH1 ARG A 8 37.152 11.243 -6.473 1.00 0.00 N ATOM 124 NH2 ARG A 8 38.870 11.523 -4.973 1.00 0.00 N ATOM 0 H ARG A 8 32.270 6.983 -3.491 1.00 0.00 H new ATOM 0 HA ARG A 8 33.767 6.989 -6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.719 8.454 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.114 7.419 -3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.278 8.335 -5.221 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.816 8.895 -6.009 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.021 10.931 -5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 8 35.017 10.218 -3.447 1.00 0.00 H new ATOM 0 HE ARG A 8 37.377 10.293 -3.387 1.00 0.00 H new ATOM 0 HH11 ARG A 8 36.208 10.921 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 8 37.718 11.683 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 8 39.249 11.416 -4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 8 39.432 11.963 -5.702 1.00 0.00 H new ATOM 138 N LEU A 9 33.997 4.606 -3.852 1.00 0.00 N ATOM 139 CA LEU A 9 34.469 3.272 -3.518 1.00 0.00 C ATOM 140 C LEU A 9 33.818 2.255 -4.472 1.00 0.00 C ATOM 141 O LEU A 9 34.365 1.208 -4.783 1.00 0.00 O ATOM 142 CB LEU A 9 34.031 2.953 -2.094 1.00 0.00 C ATOM 143 CG LEU A 9 34.746 3.769 -1.006 1.00 0.00 C ATOM 144 CD1 LEU A 9 33.885 3.742 0.263 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.160 3.277 -0.737 1.00 0.00 C ATOM 0 H LEU A 9 33.207 4.897 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 9 35.554 3.222 -3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 9 32.958 3.124 -2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.200 1.893 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 9 34.860 4.795 -1.355 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.376 4.317 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.909 4.179 0.050 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.757 2.711 0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.617 3.890 0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.127 2.238 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.750 3.350 -1.650 1.00 0.00 H new ATOM 157 N LYS A 10 32.598 2.655 -4.885 1.00 0.00 N ATOM 158 CA LYS A 10 31.786 1.885 -5.822 1.00 0.00 C ATOM 159 C LYS A 10 32.261 2.139 -7.264 1.00 0.00 C ATOM 160 O LYS A 10 32.161 1.280 -8.128 1.00 0.00 O ATOM 161 CB LYS A 10 30.312 2.328 -5.682 1.00 0.00 C ATOM 162 CG LYS A 10 29.336 1.192 -5.344 1.00 0.00 C ATOM 163 CD LYS A 10 28.350 0.815 -6.461 1.00 0.00 C ATOM 164 CE LYS A 10 27.551 1.991 -7.024 1.00 0.00 C ATOM 165 NZ LYS A 10 28.021 2.335 -8.359 1.00 0.00 N ATOM 0 H LYS A 10 32.157 3.521 -4.573 1.00 0.00 H new ATOM 0 HA LYS A 10 31.882 0.822 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.247 3.089 -4.905 1.00 0.00 H new ATOM 0 HB3 LYS A 10 29.996 2.796 -6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.914 0.307 -5.079 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.765 1.477 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 10 28.904 0.346 -7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 10 27.654 0.069 -6.077 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.492 1.735 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.648 2.853 -6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 27.849 3.345 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 29.040 2.139 -8.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 27.510 1.767 -9.064 1.00 0.00 H new ATOM 179 N ALA A 11 32.765 3.378 -7.461 1.00 0.00 N ATOM 180 CA ALA A 11 33.200 3.833 -8.778 1.00 0.00 C ATOM 181 C ALA A 11 34.540 3.199 -9.181 1.00 0.00 C ATOM 182 O ALA A 11 34.862 3.113 -10.358 1.00 0.00 O ATOM 183 CB ALA A 11 33.318 5.360 -8.771 1.00 0.00 C ATOM 0 H ALA A 11 32.876 4.070 -6.720 1.00 0.00 H new ATOM 0 HA ALA A 11 32.457 3.522 -9.513 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.643 5.704 -9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.349 5.799 -8.535 1.00 0.00 H new ATOM 0 HB3 ALA A 11 34.047 5.665 -8.020 1.00 0.00 H new ATOM 189 N LEU A 12 35.263 2.724 -8.141 1.00 0.00 N ATOM 190 CA LEU A 12 36.447 1.885 -8.320 1.00 0.00 C ATOM 191 C LEU A 12 36.098 0.597 -9.120 1.00 0.00 C ATOM 192 O LEU A 12 36.977 -0.016 -9.710 1.00 0.00 O ATOM 193 CB LEU A 12 36.975 1.521 -6.918 1.00 0.00 C ATOM 194 CG LEU A 12 37.910 2.557 -6.247 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.632 2.681 -4.737 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.378 2.176 -6.436 1.00 0.00 C ATOM 0 H LEU A 12 35.036 2.916 -7.165 1.00 0.00 H new ATOM 0 HA LEU A 12 37.206 2.423 -8.888 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.120 1.357 -6.262 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.509 0.573 -6.989 1.00 0.00 H new ATOM 0 HG LEU A 12 37.709 3.513 -6.730 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.308 3.417 -4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.601 2.999 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.790 1.715 -4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.012 2.921 -5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.561 1.199 -5.988 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.609 2.136 -7.500 1.00 0.00 H new ATOM 208 N GLY A 13 34.785 0.242 -9.111 1.00 0.00 N ATOM 209 CA GLY A 13 34.255 -0.889 -9.886 1.00 0.00 C ATOM 210 C GLY A 13 33.510 -1.925 -9.013 1.00 0.00 C ATOM 211 O GLY A 13 33.219 -3.033 -9.455 1.00 0.00 O ATOM 0 H GLY A 13 34.077 0.735 -8.567 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.576 -0.512 -10.651 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.076 -1.383 -10.405 1.00 0.00 H new ATOM 215 N PHE A 14 33.241 -1.511 -7.763 1.00 0.00 N ATOM 216 CA PHE A 14 32.701 -2.375 -6.726 1.00 0.00 C ATOM 217 C PHE A 14 31.229 -1.977 -6.483 1.00 0.00 C ATOM 218 O PHE A 14 30.837 -0.859 -6.859 1.00 0.00 O ATOM 219 CB PHE A 14 33.597 -2.166 -5.479 1.00 0.00 C ATOM 220 CG PHE A 14 35.037 -2.588 -5.728 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.879 -1.759 -6.472 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.562 -3.797 -5.259 1.00 0.00 C ATOM 223 CE1 PHE A 14 37.168 -2.154 -6.797 1.00 0.00 C ATOM 224 CE2 PHE A 14 36.867 -4.179 -5.557 1.00 0.00 C ATOM 225 CZ PHE A 14 37.662 -3.369 -6.345 1.00 0.00 C ATOM 0 H PHE A 14 33.398 -0.553 -7.451 1.00 0.00 H new ATOM 0 HA PHE A 14 32.705 -3.432 -6.992 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.573 -1.116 -5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.192 -2.737 -4.643 1.00 0.00 H new ATOM 0 HD1 PHE A 14 35.521 -0.794 -6.800 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.944 -4.445 -4.655 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.790 -1.513 -7.404 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.258 -5.109 -5.172 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.662 -3.680 -6.608 1.00 0.00 H new ATOM 235 N PRO A 15 30.415 -2.868 -5.863 1.00 0.00 N ATOM 236 CA PRO A 15 29.053 -2.576 -5.387 1.00 0.00 C ATOM 237 C PRO A 15 29.021 -1.935 -3.979 1.00 0.00 C ATOM 238 O PRO A 15 29.878 -2.221 -3.153 1.00 0.00 O ATOM 239 CB PRO A 15 28.401 -3.957 -5.294 1.00 0.00 C ATOM 240 CG PRO A 15 29.559 -4.897 -4.968 1.00 0.00 C ATOM 241 CD PRO A 15 30.781 -4.271 -5.650 1.00 0.00 C ATOM 0 HA PRO A 15 28.560 -1.869 -6.054 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.635 -3.984 -4.519 1.00 0.00 H new ATOM 0 HB3 PRO A 15 27.916 -4.232 -6.231 1.00 0.00 H new ATOM 0 HG2 PRO A 15 29.708 -4.982 -3.892 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.369 -5.902 -5.344 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.670 -4.357 -5.025 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.005 -4.769 -6.593 1.00 0.00 H new ATOM 249 N GLU A 16 27.993 -1.073 -3.749 1.00 0.00 N ATOM 250 CA GLU A 16 27.789 -0.375 -2.468 1.00 0.00 C ATOM 251 C GLU A 16 27.766 -1.317 -1.240 1.00 0.00 C ATOM 252 O GLU A 16 27.915 -0.869 -0.112 1.00 0.00 O ATOM 253 CB GLU A 16 26.501 0.481 -2.459 1.00 0.00 C ATOM 254 CG GLU A 16 26.700 1.877 -3.079 1.00 0.00 C ATOM 255 CD GLU A 16 25.659 2.939 -2.675 1.00 0.00 C ATOM 256 OE1 GLU A 16 24.746 2.636 -1.909 1.00 0.00 O ATOM 257 OE2 GLU A 16 25.785 4.075 -3.136 1.00 0.00 O ATOM 0 H GLU A 16 27.288 -0.849 -4.452 1.00 0.00 H new ATOM 0 HA GLU A 16 28.660 0.275 -2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.718 -0.045 -3.006 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.153 0.592 -1.432 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.690 2.240 -2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.689 1.778 -4.164 1.00 0.00 H new ATOM 264 N SER A 17 27.556 -2.618 -1.518 1.00 0.00 N ATOM 265 CA SER A 17 27.385 -3.607 -0.461 1.00 0.00 C ATOM 266 C SER A 17 28.720 -3.955 0.230 1.00 0.00 C ATOM 267 O SER A 17 28.787 -4.037 1.450 1.00 0.00 O ATOM 268 CB SER A 17 26.734 -4.861 -1.075 1.00 0.00 C ATOM 269 OG SER A 17 25.698 -5.394 -0.271 1.00 0.00 O ATOM 0 H SER A 17 27.503 -2.997 -2.463 1.00 0.00 H new ATOM 0 HA SER A 17 26.742 -3.192 0.315 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.333 -4.612 -2.057 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.498 -5.623 -1.227 1.00 0.00 H new ATOM 0 HG SER A 17 25.319 -6.186 -0.708 1.00 0.00 H new ATOM 275 N LEU A 18 29.766 -4.148 -0.609 1.00 0.00 N ATOM 276 CA LEU A 18 31.097 -4.429 -0.073 1.00 0.00 C ATOM 277 C LEU A 18 31.825 -3.131 0.312 1.00 0.00 C ATOM 278 O LEU A 18 32.766 -3.148 1.091 1.00 0.00 O ATOM 279 CB LEU A 18 31.908 -5.309 -1.041 1.00 0.00 C ATOM 280 CG LEU A 18 32.352 -4.695 -2.372 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.381 -3.595 -2.164 1.00 0.00 C ATOM 282 CD2 LEU A 18 32.936 -5.788 -3.285 1.00 0.00 C ATOM 0 H LEU A 18 29.708 -4.114 -1.627 1.00 0.00 H new ATOM 0 HA LEU A 18 30.986 -5.003 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.801 -5.648 -0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.314 -6.195 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 18 31.475 -4.252 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.673 -3.182 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.950 -2.806 -1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.258 -4.007 -1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.250 -5.344 -4.230 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.795 -6.248 -2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.177 -6.547 -3.475 1.00 0.00 H new ATOM 294 N VAL A 19 31.326 -2.029 -0.287 1.00 0.00 N ATOM 295 CA VAL A 19 31.877 -0.695 -0.105 1.00 0.00 C ATOM 296 C VAL A 19 31.662 -0.232 1.337 1.00 0.00 C ATOM 297 O VAL A 19 32.573 0.250 1.990 1.00 0.00 O ATOM 298 CB VAL A 19 31.151 0.261 -1.055 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.349 1.704 -0.661 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.553 0.102 -2.529 1.00 0.00 C ATOM 0 H VAL A 19 30.522 -2.054 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 19 32.946 -0.706 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 19 30.101 -0.016 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.817 2.349 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 19 30.961 1.863 0.345 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.412 1.944 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 19 30.995 0.814 -3.137 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.621 0.291 -2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.329 -0.912 -2.860 1.00 0.00 H new ATOM 310 N ILE A 20 30.389 -0.393 1.759 1.00 0.00 N ATOM 311 CA ILE A 20 29.943 0.018 3.078 1.00 0.00 C ATOM 312 C ILE A 20 30.788 -0.644 4.166 1.00 0.00 C ATOM 313 O ILE A 20 31.370 0.017 5.015 1.00 0.00 O ATOM 314 CB ILE A 20 28.421 -0.259 3.208 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.696 0.991 3.691 1.00 0.00 C ATOM 316 CG2 ILE A 20 28.000 -1.484 4.038 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.998 1.326 5.144 1.00 0.00 C ATOM 0 H ILE A 20 29.656 -0.811 1.186 1.00 0.00 H new ATOM 0 HA ILE A 20 30.087 1.090 3.213 1.00 0.00 H new ATOM 0 HB ILE A 20 28.118 -0.525 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.979 1.835 3.062 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.622 0.851 3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.913 -1.561 4.047 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.424 -2.386 3.596 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.365 -1.374 5.059 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.453 2.226 5.431 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.689 0.497 5.780 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.068 1.496 5.263 1.00 0.00 H new ATOM 329 N GLN A 21 30.829 -1.982 4.051 1.00 0.00 N ATOM 330 CA GLN A 21 31.536 -2.786 5.030 1.00 0.00 C ATOM 331 C GLN A 21 33.055 -2.618 4.874 1.00 0.00 C ATOM 332 O GLN A 21 33.794 -2.832 5.818 1.00 0.00 O ATOM 333 CB GLN A 21 31.132 -4.256 4.868 1.00 0.00 C ATOM 334 CG GLN A 21 31.644 -5.154 6.011 1.00 0.00 C ATOM 335 CD GLN A 21 31.664 -6.628 5.589 1.00 0.00 C ATOM 336 OE1 GLN A 21 32.096 -6.979 4.499 1.00 0.00 O ATOM 337 NE2 GLN A 21 31.201 -7.473 6.529 1.00 0.00 N ATOM 0 H GLN A 21 30.386 -2.511 3.300 1.00 0.00 H new ATOM 0 HA GLN A 21 31.266 -2.451 6.031 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.045 -4.325 4.819 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.518 -4.630 3.920 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.647 -4.842 6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 21 31.007 -5.032 6.887 1.00 0.00 H new ATOM 0 HE21 GLN A 21 30.855 -7.109 7.417 1.00 0.00 H new ATOM 0 HE22 GLN A 21 31.196 -8.478 6.354 1.00 0.00 H new ATOM 346 N ALA A 22 33.480 -2.210 3.658 1.00 0.00 N ATOM 347 CA ALA A 22 34.905 -1.974 3.459 1.00 0.00 C ATOM 348 C ALA A 22 35.364 -0.732 4.232 1.00 0.00 C ATOM 349 O ALA A 22 36.350 -0.799 4.944 1.00 0.00 O ATOM 350 CB ALA A 22 35.271 -1.857 1.979 1.00 0.00 C ATOM 0 H ALA A 22 32.884 -2.047 2.846 1.00 0.00 H new ATOM 0 HA ALA A 22 35.431 -2.844 3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.342 -1.682 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.006 -2.781 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.725 -1.025 1.534 1.00 0.00 H new ATOM 356 N TYR A 23 34.603 0.375 4.080 1.00 0.00 N ATOM 357 CA TYR A 23 34.966 1.632 4.744 1.00 0.00 C ATOM 358 C TYR A 23 34.936 1.454 6.272 1.00 0.00 C ATOM 359 O TYR A 23 35.890 1.763 6.968 1.00 0.00 O ATOM 360 CB TYR A 23 34.015 2.773 4.298 1.00 0.00 C ATOM 361 CG TYR A 23 34.738 4.028 3.877 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.573 4.002 2.772 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.581 5.225 4.557 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.225 5.149 2.336 1.00 0.00 C ATOM 365 CE2 TYR A 23 35.265 6.364 4.156 1.00 0.00 C ATOM 366 CZ TYR A 23 36.071 6.343 3.028 1.00 0.00 C ATOM 367 OH TYR A 23 36.726 7.476 2.580 1.00 0.00 O ATOM 0 H TYR A 23 33.754 0.418 3.516 1.00 0.00 H new ATOM 0 HA TYR A 23 35.980 1.905 4.452 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.402 2.421 3.469 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.337 3.011 5.117 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.720 3.074 2.240 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.919 5.272 5.409 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.852 5.112 1.458 1.00 0.00 H new ATOM 0 HE2 TYR A 23 35.169 7.275 4.728 1.00 0.00 H new ATOM 0 HH TYR A 23 36.516 8.230 3.170 1.00 0.00 H new ATOM 377 N PHE A 24 33.782 0.906 6.702 1.00 0.00 N ATOM 378 CA PHE A 24 33.418 0.659 8.092 1.00 0.00 C ATOM 379 C PHE A 24 34.375 -0.345 8.775 1.00 0.00 C ATOM 380 O PHE A 24 34.718 -0.179 9.938 1.00 0.00 O ATOM 381 CB PHE A 24 31.951 0.172 8.152 1.00 0.00 C ATOM 382 CG PHE A 24 30.881 1.232 7.949 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.986 2.239 6.988 1.00 0.00 C ATOM 384 CD2 PHE A 24 29.740 1.221 8.753 1.00 0.00 C ATOM 385 CE1 PHE A 24 30.018 3.224 6.859 1.00 0.00 C ATOM 386 CE2 PHE A 24 28.761 2.202 8.625 1.00 0.00 C ATOM 387 CZ PHE A 24 28.905 3.213 7.684 1.00 0.00 C ATOM 0 H PHE A 24 33.052 0.614 6.052 1.00 0.00 H new ATOM 0 HA PHE A 24 33.512 1.592 8.647 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.816 -0.600 7.395 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.786 -0.299 9.121 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.842 2.251 6.329 1.00 0.00 H new ATOM 0 HD2 PHE A 24 29.615 0.438 9.487 1.00 0.00 H new ATOM 0 HE1 PHE A 24 30.132 3.999 6.116 1.00 0.00 H new ATOM 0 HE2 PHE A 24 27.887 2.177 9.259 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.155 3.985 7.596 1.00 0.00 H new ATOM 397 N ALA A 25 34.795 -1.365 7.993 1.00 0.00 N ATOM 398 CA ALA A 25 35.767 -2.350 8.469 1.00 0.00 C ATOM 399 C ALA A 25 37.173 -1.739 8.552 1.00 0.00 C ATOM 400 O ALA A 25 37.973 -2.139 9.386 1.00 0.00 O ATOM 401 CB ALA A 25 35.817 -3.578 7.549 1.00 0.00 C ATOM 0 H ALA A 25 34.473 -1.519 7.037 1.00 0.00 H new ATOM 0 HA ALA A 25 35.443 -2.660 9.463 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.549 -4.290 7.931 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.835 -4.049 7.518 1.00 0.00 H new ATOM 0 HB3 ALA A 25 36.103 -3.268 6.544 1.00 0.00 H new ATOM 407 N CYS A 26 37.415 -0.755 7.656 1.00 0.00 N ATOM 408 CA CYS A 26 38.695 -0.048 7.645 1.00 0.00 C ATOM 409 C CYS A 26 38.665 1.220 8.529 1.00 0.00 C ATOM 410 O CYS A 26 39.601 2.004 8.480 1.00 0.00 O ATOM 411 CB CYS A 26 39.116 0.301 6.203 1.00 0.00 C ATOM 412 SG CYS A 26 40.636 -0.562 5.719 1.00 0.00 S ATOM 0 H CYS A 26 36.749 -0.444 6.949 1.00 0.00 H new ATOM 0 HA CYS A 26 39.439 -0.722 8.071 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.313 0.036 5.515 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.266 1.377 6.118 1.00 0.00 H new ATOM 0 HG CYS A 26 40.790 -0.480 4.431 1.00 0.00 H new ATOM 418 N GLU A 27 37.570 1.397 9.315 1.00 0.00 N ATOM 419 CA GLU A 27 37.362 2.609 10.123 1.00 0.00 C ATOM 420 C GLU A 27 37.249 3.859 9.228 1.00 0.00 C ATOM 421 O GLU A 27 38.162 4.672 9.158 1.00 0.00 O ATOM 422 CB GLU A 27 38.452 2.774 11.208 1.00 0.00 C ATOM 423 CG GLU A 27 38.452 4.149 11.924 1.00 0.00 C ATOM 424 CD GLU A 27 38.447 4.047 13.455 1.00 0.00 C ATOM 425 OE1 GLU A 27 39.388 3.490 14.014 1.00 0.00 O ATOM 426 OE2 GLU A 27 37.500 4.539 14.071 1.00 0.00 O ATOM 0 H GLU A 27 36.822 0.709 9.400 1.00 0.00 H new ATOM 0 HA GLU A 27 36.414 2.494 10.648 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.323 1.991 11.955 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.428 2.619 10.749 1.00 0.00 H new ATOM 0 HG2 GLU A 27 39.330 4.713 11.609 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.578 4.716 11.604 1.00 0.00 H new ATOM 433 N LYS A 28 36.073 3.946 8.577 1.00 0.00 N ATOM 434 CA LYS A 28 35.674 5.009 7.659 1.00 0.00 C ATOM 435 C LYS A 28 36.863 5.711 6.935 1.00 0.00 C ATOM 436 O LYS A 28 36.901 6.930 6.810 1.00 0.00 O ATOM 437 CB LYS A 28 34.771 6.024 8.390 1.00 0.00 C ATOM 438 CG LYS A 28 33.288 5.640 8.429 1.00 0.00 C ATOM 439 CD LYS A 28 32.970 4.363 9.194 1.00 0.00 C ATOM 440 CE LYS A 28 31.538 4.334 9.757 1.00 0.00 C ATOM 441 NZ LYS A 28 31.486 4.319 11.211 1.00 0.00 N ATOM 0 H LYS A 28 35.347 3.239 8.688 1.00 0.00 H new ATOM 0 HA LYS A 28 35.109 4.532 6.858 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.130 6.141 9.412 1.00 0.00 H new ATOM 0 HB3 LYS A 28 34.870 6.995 7.905 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.728 6.461 8.876 1.00 0.00 H new ATOM 0 HG3 LYS A 28 32.930 5.530 7.405 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.111 3.507 8.534 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.679 4.253 10.015 1.00 0.00 H new ATOM 0 HE2 LYS A 28 30.995 5.205 9.391 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.023 3.453 9.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 30.494 4.300 11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 31.977 3.474 11.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 31.949 5.172 11.584 1.00 0.00 H new ATOM 455 N ASN A 29 37.832 4.879 6.499 1.00 0.00 N ATOM 456 CA ASN A 29 39.090 5.433 5.991 1.00 0.00 C ATOM 457 C ASN A 29 39.054 5.378 4.480 1.00 0.00 C ATOM 458 O ASN A 29 38.439 4.497 3.910 1.00 0.00 O ATOM 459 CB ASN A 29 40.278 4.578 6.476 1.00 0.00 C ATOM 460 CG ASN A 29 41.138 5.318 7.501 1.00 0.00 C ATOM 461 OD1 ASN A 29 41.361 4.869 8.618 1.00 0.00 O ATOM 462 ND2 ASN A 29 41.603 6.486 7.022 1.00 0.00 N ATOM 0 H ASN A 29 37.768 3.861 6.490 1.00 0.00 H new ATOM 0 HA ASN A 29 39.208 6.456 6.348 1.00 0.00 H new ATOM 0 HB2 ASN A 29 39.903 3.654 6.917 1.00 0.00 H new ATOM 0 HB3 ASN A 29 40.894 4.296 5.622 1.00 0.00 H new ATOM 0 HD21 ASN A 29 42.194 7.077 7.606 1.00 0.00 H new ATOM 0 HD22 ASN A 29 41.364 6.780 6.075 1.00 0.00 H new ATOM 469 N GLU A 30 39.743 6.361 3.873 1.00 0.00 N ATOM 470 CA GLU A 30 39.681 6.522 2.428 1.00 0.00 C ATOM 471 C GLU A 30 40.758 5.672 1.751 1.00 0.00 C ATOM 472 O GLU A 30 40.473 4.850 0.890 1.00 0.00 O ATOM 473 CB GLU A 30 39.733 8.007 2.025 1.00 0.00 C ATOM 474 CG GLU A 30 39.487 8.998 3.181 1.00 0.00 C ATOM 475 CD GLU A 30 39.058 10.372 2.638 1.00 0.00 C ATOM 476 OE1 GLU A 30 39.925 11.144 2.226 1.00 0.00 O ATOM 477 OE2 GLU A 30 37.860 10.653 2.634 1.00 0.00 O ATOM 0 H GLU A 30 40.334 7.037 4.357 1.00 0.00 H new ATOM 0 HA GLU A 30 38.719 6.154 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.709 8.216 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 30 38.990 8.185 1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.716 8.607 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 30 40.395 9.104 3.775 1.00 0.00 H new ATOM 484 N ASN A 31 41.999 5.915 2.214 1.00 0.00 N ATOM 485 CA ASN A 31 43.161 5.190 1.715 1.00 0.00 C ATOM 486 C ASN A 31 43.098 3.710 2.117 1.00 0.00 C ATOM 487 O ASN A 31 43.338 2.829 1.302 1.00 0.00 O ATOM 488 CB ASN A 31 44.438 5.838 2.290 1.00 0.00 C ATOM 489 CG ASN A 31 45.121 6.788 1.296 1.00 0.00 C ATOM 490 OD1 ASN A 31 44.890 6.762 0.094 1.00 0.00 O ATOM 491 ND2 ASN A 31 46.011 7.613 1.880 1.00 0.00 N ATOM 0 H ASN A 31 42.212 6.608 2.931 1.00 0.00 H new ATOM 0 HA ASN A 31 43.173 5.242 0.626 1.00 0.00 H new ATOM 0 HB2 ASN A 31 44.185 6.388 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.139 5.055 2.578 1.00 0.00 H new ATOM 0 HD21 ASN A 31 46.544 8.272 1.313 1.00 0.00 H new ATOM 0 HD22 ASN A 31 46.152 7.579 2.890 1.00 0.00 H new ATOM 498 N LEU A 32 42.764 3.505 3.410 1.00 0.00 N ATOM 499 CA LEU A 32 42.707 2.157 3.965 1.00 0.00 C ATOM 500 C LEU A 32 41.580 1.332 3.319 1.00 0.00 C ATOM 501 O LEU A 32 41.707 0.128 3.151 1.00 0.00 O ATOM 502 CB LEU A 32 42.504 2.229 5.490 1.00 0.00 C ATOM 503 CG LEU A 32 43.254 1.116 6.241 1.00 0.00 C ATOM 504 CD1 LEU A 32 44.753 1.424 6.313 1.00 0.00 C ATOM 505 CD2 LEU A 32 42.677 0.896 7.644 1.00 0.00 C ATOM 0 H LEU A 32 42.535 4.249 4.070 1.00 0.00 H new ATOM 0 HA LEU A 32 43.652 1.659 3.747 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.844 3.199 5.852 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.440 2.160 5.715 1.00 0.00 H new ATOM 0 HG LEU A 32 43.119 0.191 5.680 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.264 0.624 6.848 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.157 1.501 5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.906 2.367 6.838 1.00 0.00 H new ATOM 0 HD21 LEU A 32 43.231 0.103 8.145 1.00 0.00 H new ATOM 0 HD22 LEU A 32 42.761 1.817 8.221 1.00 0.00 H new ATOM 0 HD23 LEU A 32 41.628 0.612 7.565 1.00 0.00 H new ATOM 517 N ALA A 33 40.495 2.059 2.960 1.00 0.00 N ATOM 518 CA ALA A 33 39.378 1.424 2.270 1.00 0.00 C ATOM 519 C ALA A 33 39.726 1.048 0.835 1.00 0.00 C ATOM 520 O ALA A 33 39.304 0.006 0.372 1.00 0.00 O ATOM 521 CB ALA A 33 38.177 2.341 2.216 1.00 0.00 C ATOM 0 H ALA A 33 40.382 3.057 3.136 1.00 0.00 H new ATOM 0 HA ALA A 33 39.152 0.524 2.841 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.360 1.841 1.696 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.863 2.590 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.441 3.255 1.683 1.00 0.00 H new ATOM 527 N ALA A 34 40.529 1.909 0.175 1.00 0.00 N ATOM 528 CA ALA A 34 41.041 1.580 -1.160 1.00 0.00 C ATOM 529 C ALA A 34 42.183 0.535 -1.098 1.00 0.00 C ATOM 530 O ALA A 34 42.857 0.269 -2.084 1.00 0.00 O ATOM 531 CB ALA A 34 41.529 2.864 -1.836 1.00 0.00 C ATOM 0 H ALA A 34 40.828 2.814 0.538 1.00 0.00 H new ATOM 0 HA ALA A 34 40.233 1.136 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 34 41.912 2.629 -2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.700 3.567 -1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.323 3.311 -1.238 1.00 0.00 H new ATOM 537 N ASN A 35 42.335 -0.038 0.112 1.00 0.00 N ATOM 538 CA ASN A 35 43.230 -1.147 0.383 1.00 0.00 C ATOM 539 C ASN A 35 42.403 -2.374 0.819 1.00 0.00 C ATOM 540 O ASN A 35 42.785 -3.507 0.568 1.00 0.00 O ATOM 541 CB ASN A 35 44.210 -0.711 1.490 1.00 0.00 C ATOM 542 CG ASN A 35 45.638 -0.868 0.957 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.009 -0.279 -0.052 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.341 -1.814 1.595 1.00 0.00 N ATOM 0 H ASN A 35 41.822 0.274 0.936 1.00 0.00 H new ATOM 0 HA ASN A 35 43.796 -1.422 -0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.023 0.324 1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.069 -1.319 2.383 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.258 -2.091 1.245 1.00 0.00 H new ATOM 0 HD22 ASN A 35 45.959 -2.256 2.431 1.00 0.00 H new ATOM 551 N PHE A 36 41.252 -2.095 1.468 1.00 0.00 N ATOM 552 CA PHE A 36 40.350 -3.193 1.831 1.00 0.00 C ATOM 553 C PHE A 36 39.519 -3.605 0.588 1.00 0.00 C ATOM 554 O PHE A 36 39.016 -4.711 0.465 1.00 0.00 O ATOM 555 CB PHE A 36 39.434 -2.778 2.997 1.00 0.00 C ATOM 556 CG PHE A 36 38.891 -3.976 3.742 1.00 0.00 C ATOM 557 CD1 PHE A 36 37.855 -4.742 3.219 1.00 0.00 C ATOM 558 CD2 PHE A 36 39.433 -4.336 4.972 1.00 0.00 C ATOM 559 CE1 PHE A 36 37.381 -5.856 3.897 1.00 0.00 C ATOM 560 CE2 PHE A 36 38.954 -5.441 5.660 1.00 0.00 C ATOM 561 CZ PHE A 36 37.928 -6.206 5.122 1.00 0.00 C ATOM 0 H PHE A 36 40.941 -1.162 1.738 1.00 0.00 H new ATOM 0 HA PHE A 36 40.937 -4.049 2.163 1.00 0.00 H new ATOM 0 HB2 PHE A 36 39.990 -2.143 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.605 -2.183 2.613 1.00 0.00 H new ATOM 0 HD1 PHE A 36 37.414 -4.466 2.273 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.235 -3.749 5.395 1.00 0.00 H new ATOM 0 HE1 PHE A 36 36.586 -6.450 3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 36 39.380 -5.707 6.616 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.558 -7.069 5.655 1.00 0.00 H new ATOM 571 N LEU A 37 39.408 -2.641 -0.333 1.00 0.00 N ATOM 572 CA LEU A 37 38.636 -2.870 -1.538 1.00 0.00 C ATOM 573 C LEU A 37 39.506 -3.535 -2.607 1.00 0.00 C ATOM 574 O LEU A 37 39.070 -4.448 -3.301 1.00 0.00 O ATOM 575 CB LEU A 37 38.047 -1.519 -1.962 1.00 0.00 C ATOM 576 CG LEU A 37 36.747 -1.244 -1.180 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.646 0.125 -0.531 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.560 -1.467 -2.098 1.00 0.00 C ATOM 0 H LEU A 37 39.836 -1.718 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 37 37.812 -3.564 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.769 -0.724 -1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.844 -1.521 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 37 36.754 -1.946 -0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.693 0.211 -0.009 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.462 0.252 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.710 0.897 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.637 -1.274 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.626 -0.790 -2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.563 -2.497 -2.453 1.00 0.00 H new ATOM 590 N LEU A 38 40.743 -3.013 -2.700 1.00 0.00 N ATOM 591 CA LEU A 38 41.594 -3.330 -3.843 1.00 0.00 C ATOM 592 C LEU A 38 42.746 -4.289 -3.473 1.00 0.00 C ATOM 593 O LEU A 38 43.496 -4.722 -4.341 1.00 0.00 O ATOM 594 CB LEU A 38 42.139 -2.031 -4.441 1.00 0.00 C ATOM 595 CG LEU A 38 41.162 -0.844 -4.452 1.00 0.00 C ATOM 596 CD1 LEU A 38 41.823 0.346 -5.146 1.00 0.00 C ATOM 597 CD2 LEU A 38 39.802 -1.155 -5.083 1.00 0.00 C ATOM 0 H LEU A 38 41.160 -2.386 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 38 40.986 -3.851 -4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.029 -1.741 -3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.455 -2.228 -5.465 1.00 0.00 H new ATOM 0 HG LEU A 38 40.944 -0.606 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.134 1.190 -5.156 1.00 0.00 H new ATOM 0 HD12 LEU A 38 42.729 0.624 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.079 0.074 -6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.174 -0.265 -5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 38 39.943 -1.462 -6.119 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.319 -1.960 -4.529 1.00 0.00 H new