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 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.178 USER MOD Single : A 26 CYS SG : rot 70:sc= -7.38! USER MOD Single : A 28 LYS NZ :NH3+ -156:sc= -0.0873 (180deg=-0.429) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.0156 X(o=-0.016,f=-0.042) USER MOD Single : A 35 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.217 8.733 0.004 1.00 0.00 N ATOM 71 CA ALA A 5 33.158 7.706 -0.362 1.00 0.00 C ATOM 72 C ALA A 5 32.424 6.481 -0.888 1.00 0.00 C ATOM 73 O ALA A 5 32.963 5.782 -1.716 1.00 0.00 O ATOM 74 CB ALA A 5 34.043 7.341 0.819 1.00 0.00 C ATOM 0 HA ALA A 5 33.799 8.090 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.746 6.564 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.594 8.222 1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.424 6.975 1.638 1.00 0.00 H new ATOM 80 N ILE A 6 31.176 6.264 -0.395 1.00 0.00 N ATOM 81 CA ILE A 6 30.470 5.047 -0.793 1.00 0.00 C ATOM 82 C ILE A 6 30.345 4.952 -2.320 1.00 0.00 C ATOM 83 O ILE A 6 30.609 3.907 -2.896 1.00 0.00 O ATOM 84 CB ILE A 6 29.130 4.841 -0.074 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.347 4.916 1.446 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.519 3.485 -0.443 1.00 0.00 C ATOM 87 CD1 ILE A 6 28.096 4.636 2.281 1.00 0.00 C ATOM 0 H ILE A 6 30.673 6.883 0.241 1.00 0.00 H new ATOM 0 HA ILE A 6 31.088 4.213 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 6 28.441 5.626 -0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 6 30.122 4.202 1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 6 29.722 5.908 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.570 3.360 0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 6 28.351 3.442 -1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 6 29.201 2.687 -0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 6 28.342 4.710 3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 6 27.324 5.365 2.035 1.00 0.00 H new ATOM 0 HD13 ILE A 6 27.730 3.633 2.063 1.00 0.00 H new ATOM 99 N GLU A 7 29.976 6.083 -2.946 1.00 0.00 N ATOM 100 CA GLU A 7 29.833 6.074 -4.400 1.00 0.00 C ATOM 101 C GLU A 7 31.199 6.103 -5.126 1.00 0.00 C ATOM 102 O GLU A 7 31.314 5.682 -6.270 1.00 0.00 O ATOM 103 CB GLU A 7 28.936 7.242 -4.829 1.00 0.00 C ATOM 104 CG GLU A 7 29.582 8.646 -4.743 1.00 0.00 C ATOM 105 CD GLU A 7 29.592 9.332 -6.124 1.00 0.00 C ATOM 106 OE1 GLU A 7 28.516 9.551 -6.682 1.00 0.00 O ATOM 107 OE2 GLU A 7 30.672 9.634 -6.631 1.00 0.00 O ATOM 0 H GLU A 7 29.781 6.973 -2.488 1.00 0.00 H new ATOM 0 HA GLU A 7 29.361 5.136 -4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.614 7.072 -5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.039 7.235 -4.209 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.032 9.261 -4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.602 8.559 -4.368 1.00 0.00 H new ATOM 114 N ARG A 8 32.206 6.621 -4.395 1.00 0.00 N ATOM 115 CA ARG A 8 33.558 6.806 -4.911 1.00 0.00 C ATOM 116 C ARG A 8 34.365 5.495 -4.863 1.00 0.00 C ATOM 117 O ARG A 8 35.324 5.303 -5.606 1.00 0.00 O ATOM 118 CB ARG A 8 34.218 7.928 -4.082 1.00 0.00 C ATOM 119 CG ARG A 8 34.919 8.975 -4.952 1.00 0.00 C ATOM 120 CD ARG A 8 34.881 10.402 -4.374 1.00 0.00 C ATOM 121 NE ARG A 8 33.715 11.156 -4.842 1.00 0.00 N ATOM 122 CZ ARG A 8 33.557 11.529 -6.138 1.00 0.00 C ATOM 123 NH1 ARG A 8 34.450 11.201 -7.071 1.00 0.00 N ATOM 124 NH2 ARG A 8 32.488 12.232 -6.495 1.00 0.00 N ATOM 0 H ARG A 8 32.094 6.921 -3.427 1.00 0.00 H new ATOM 0 HA ARG A 8 33.530 7.092 -5.962 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.458 8.418 -3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 8 34.942 7.489 -3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 8 35.959 8.679 -5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.455 8.982 -5.938 1.00 0.00 H new ATOM 0 HD2 ARG A 8 34.866 10.351 -3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 8 35.791 10.931 -4.656 1.00 0.00 H new ATOM 0 HE ARG A 8 32.993 11.411 -4.168 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.275 10.657 -6.818 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.308 11.493 -8.038 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.790 12.489 -5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.365 12.515 -7.467 1.00 0.00 H new ATOM 138 N LEU A 9 33.900 4.627 -3.952 1.00 0.00 N ATOM 139 CA LEU A 9 34.436 3.305 -3.690 1.00 0.00 C ATOM 140 C LEU A 9 33.737 2.308 -4.621 1.00 0.00 C ATOM 141 O LEU A 9 34.287 1.294 -5.012 1.00 0.00 O ATOM 142 CB LEU A 9 34.131 2.938 -2.245 1.00 0.00 C ATOM 143 CG LEU A 9 34.881 3.778 -1.197 1.00 0.00 C ATOM 144 CD1 LEU A 9 34.052 3.791 0.087 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.298 3.287 -0.934 1.00 0.00 C ATOM 0 H LEU A 9 33.103 4.849 -3.356 1.00 0.00 H new ATOM 0 HA LEU A 9 35.513 3.284 -3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.059 3.043 -2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.376 1.887 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 9 34.998 4.789 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.565 4.382 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 9 33.075 4.230 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.924 2.770 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.770 3.923 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.266 2.260 -0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.874 3.326 -1.859 1.00 0.00 H new ATOM 157 N LYS A 10 32.483 2.681 -4.944 1.00 0.00 N ATOM 158 CA LYS A 10 31.676 1.902 -5.876 1.00 0.00 C ATOM 159 C LYS A 10 32.133 2.172 -7.323 1.00 0.00 C ATOM 160 O LYS A 10 32.059 1.310 -8.192 1.00 0.00 O ATOM 161 CB LYS A 10 30.196 2.314 -5.723 1.00 0.00 C ATOM 162 CG LYS A 10 29.258 1.128 -5.513 1.00 0.00 C ATOM 163 CD LYS A 10 28.485 0.719 -6.780 1.00 0.00 C ATOM 164 CE LYS A 10 26.977 0.561 -6.541 1.00 0.00 C ATOM 165 NZ LYS A 10 26.229 1.484 -7.377 1.00 0.00 N ATOM 0 H LYS A 10 32.019 3.510 -4.572 1.00 0.00 H new ATOM 0 HA LYS A 10 31.794 0.841 -5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.102 2.997 -4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 10 29.885 2.862 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.838 0.275 -5.161 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.545 1.375 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 10 28.647 1.468 -7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 10 28.888 -0.221 -7.156 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.674 -0.463 -6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.748 0.745 -5.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.211 1.363 -7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 26.506 2.460 -7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.434 1.290 -8.378 1.00 0.00 H new ATOM 179 N ALA A 11 32.589 3.427 -7.522 1.00 0.00 N ATOM 180 CA ALA A 11 32.967 3.930 -8.837 1.00 0.00 C ATOM 181 C ALA A 11 34.315 3.358 -9.296 1.00 0.00 C ATOM 182 O ALA A 11 34.591 3.297 -10.490 1.00 0.00 O ATOM 183 CB ALA A 11 33.027 5.460 -8.785 1.00 0.00 C ATOM 0 H ALA A 11 32.701 4.109 -6.772 1.00 0.00 H new ATOM 0 HA ALA A 11 32.218 3.610 -9.562 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.309 5.847 -9.764 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.049 5.853 -8.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 33.766 5.770 -8.046 1.00 0.00 H new ATOM 189 N LEU A 12 35.103 2.904 -8.296 1.00 0.00 N ATOM 190 CA LEU A 12 36.312 2.123 -8.542 1.00 0.00 C ATOM 191 C LEU A 12 35.986 0.838 -9.355 1.00 0.00 C ATOM 192 O LEU A 12 36.856 0.295 -10.025 1.00 0.00 O ATOM 193 CB LEU A 12 36.937 1.723 -7.192 1.00 0.00 C ATOM 194 CG LEU A 12 37.925 2.720 -6.532 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.639 2.925 -5.034 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.363 2.202 -6.633 1.00 0.00 C ATOM 0 H LEU A 12 34.912 3.072 -7.308 1.00 0.00 H new ATOM 0 HA LEU A 12 37.009 2.731 -9.118 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.125 1.539 -6.488 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.459 0.776 -7.331 1.00 0.00 H new ATOM 0 HG LEU A 12 37.796 3.661 -7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.358 3.631 -4.620 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.630 3.317 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.726 1.971 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.041 2.916 -6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.440 1.241 -6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.633 2.080 -7.682 1.00 0.00 H new ATOM 208 N GLY A 13 34.708 0.403 -9.254 1.00 0.00 N ATOM 209 CA GLY A 13 34.195 -0.737 -10.017 1.00 0.00 C ATOM 210 C GLY A 13 33.451 -1.770 -9.141 1.00 0.00 C ATOM 211 O GLY A 13 32.949 -2.767 -9.648 1.00 0.00 O ATOM 0 H GLY A 13 34.015 0.836 -8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.520 -0.373 -10.791 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.025 -1.230 -10.523 1.00 0.00 H new ATOM 215 N PHE A 14 33.412 -1.492 -7.822 1.00 0.00 N ATOM 216 CA PHE A 14 32.843 -2.409 -6.839 1.00 0.00 C ATOM 217 C PHE A 14 31.370 -2.047 -6.602 1.00 0.00 C ATOM 218 O PHE A 14 30.963 -0.962 -6.930 1.00 0.00 O ATOM 219 CB PHE A 14 33.632 -2.207 -5.538 1.00 0.00 C ATOM 220 CG PHE A 14 35.096 -2.476 -5.788 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.579 -3.756 -6.084 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.989 -1.414 -5.790 1.00 0.00 C ATOM 223 CE1 PHE A 14 36.916 -3.947 -6.417 1.00 0.00 C ATOM 224 CE2 PHE A 14 37.313 -1.606 -6.140 1.00 0.00 C ATOM 225 CZ PHE A 14 37.786 -2.865 -6.453 1.00 0.00 C ATOM 0 H PHE A 14 33.774 -0.628 -7.420 1.00 0.00 H new ATOM 0 HA PHE A 14 32.901 -3.443 -7.180 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.496 -1.189 -5.172 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.256 -2.876 -4.765 1.00 0.00 H new ATOM 0 HD1 PHE A 14 34.908 -4.602 -6.054 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.647 -0.427 -5.515 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.278 -4.938 -6.648 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.985 -0.761 -6.169 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.822 -3.007 -6.723 1.00 0.00 H new ATOM 235 N PRO A 15 30.613 -3.023 -5.989 1.00 0.00 N ATOM 236 CA PRO A 15 29.246 -2.791 -5.492 1.00 0.00 C ATOM 237 C PRO A 15 29.211 -2.122 -4.099 1.00 0.00 C ATOM 238 O PRO A 15 30.051 -2.412 -3.260 1.00 0.00 O ATOM 239 CB PRO A 15 28.673 -4.206 -5.360 1.00 0.00 C ATOM 240 CG PRO A 15 29.887 -5.087 -5.071 1.00 0.00 C ATOM 241 CD PRO A 15 31.048 -4.408 -5.808 1.00 0.00 C ATOM 0 HA PRO A 15 28.700 -2.125 -6.160 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.940 -4.264 -4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 15 28.167 -4.516 -6.274 1.00 0.00 H new ATOM 0 HG2 PRO A 15 30.082 -5.153 -4.001 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.732 -6.105 -5.430 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.970 -4.461 -5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.245 -4.890 -6.766 1.00 0.00 H new ATOM 249 N GLU A 16 28.204 -1.227 -3.894 1.00 0.00 N ATOM 250 CA GLU A 16 28.023 -0.475 -2.640 1.00 0.00 C ATOM 251 C GLU A 16 27.959 -1.387 -1.387 1.00 0.00 C ATOM 252 O GLU A 16 28.171 -0.940 -0.267 1.00 0.00 O ATOM 253 CB GLU A 16 26.769 0.430 -2.718 1.00 0.00 C ATOM 254 CG GLU A 16 26.299 1.035 -1.375 1.00 0.00 C ATOM 255 CD GLU A 16 25.296 2.202 -1.529 1.00 0.00 C ATOM 256 OE1 GLU A 16 24.685 2.328 -2.588 1.00 0.00 O ATOM 257 OE2 GLU A 16 25.132 2.974 -0.582 1.00 0.00 O ATOM 0 H GLU A 16 27.500 -1.014 -4.600 1.00 0.00 H new ATOM 0 HA GLU A 16 28.909 0.150 -2.526 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.974 1.245 -3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.949 -0.151 -3.141 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.838 0.250 -0.776 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.170 1.388 -0.823 1.00 0.00 H new ATOM 264 N SER A 17 27.654 -2.671 -1.642 1.00 0.00 N ATOM 265 CA SER A 17 27.492 -3.643 -0.573 1.00 0.00 C ATOM 266 C SER A 17 28.834 -3.991 0.091 1.00 0.00 C ATOM 267 O SER A 17 28.918 -4.048 1.316 1.00 0.00 O ATOM 268 CB SER A 17 26.840 -4.900 -1.166 1.00 0.00 C ATOM 269 OG SER A 17 26.670 -5.944 -0.224 1.00 0.00 O ATOM 0 H SER A 17 27.517 -3.049 -2.580 1.00 0.00 H new ATOM 0 HA SER A 17 26.860 -3.217 0.206 1.00 0.00 H new ATOM 0 HB2 SER A 17 25.868 -4.634 -1.582 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.452 -5.262 -1.992 1.00 0.00 H new ATOM 0 HG SER A 17 26.250 -6.714 -0.661 1.00 0.00 H new ATOM 275 N LEU A 18 29.870 -4.209 -0.755 1.00 0.00 N ATOM 276 CA LEU A 18 31.198 -4.480 -0.208 1.00 0.00 C ATOM 277 C LEU A 18 31.876 -3.186 0.257 1.00 0.00 C ATOM 278 O LEU A 18 32.764 -3.214 1.093 1.00 0.00 O ATOM 279 CB LEU A 18 32.082 -5.298 -1.168 1.00 0.00 C ATOM 280 CG LEU A 18 32.591 -4.639 -2.461 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.553 -3.491 -2.202 1.00 0.00 C ATOM 282 CD2 LEU A 18 33.302 -5.681 -3.339 1.00 0.00 C ATOM 0 H LEU A 18 29.808 -4.201 -1.773 1.00 0.00 H new ATOM 0 HA LEU A 18 31.062 -5.111 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.953 -5.635 -0.606 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.522 -6.189 -1.452 1.00 0.00 H new ATOM 0 HG LEU A 18 31.713 -4.236 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.877 -3.067 -3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.052 -2.722 -1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.420 -3.860 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.659 -5.205 -4.252 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.148 -6.100 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.604 -6.478 -3.595 1.00 0.00 H new ATOM 294 N VAL A 19 31.394 -2.072 -0.339 1.00 0.00 N ATOM 295 CA VAL A 19 31.969 -0.757 -0.101 1.00 0.00 C ATOM 296 C VAL A 19 31.724 -0.333 1.350 1.00 0.00 C ATOM 297 O VAL A 19 32.636 0.105 2.040 1.00 0.00 O ATOM 298 CB VAL A 19 31.315 0.272 -1.032 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.591 1.684 -0.563 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.737 0.166 -2.507 1.00 0.00 C ATOM 0 H VAL A 19 30.606 -2.073 -0.987 1.00 0.00 H new ATOM 0 HA VAL A 19 33.041 -0.805 -0.294 1.00 0.00 H new ATOM 0 HB VAL A 19 30.251 0.039 -0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 19 31.116 2.392 -1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 19 31.190 1.819 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.667 1.860 -0.551 1.00 0.00 H new ATOM 0 HG21 VAL A 19 31.224 0.933 -3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.815 0.309 -2.588 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.472 -0.819 -2.891 1.00 0.00 H new ATOM 310 N ILE A 20 30.436 -0.458 1.732 1.00 0.00 N ATOM 311 CA ILE A 20 29.939 -0.048 3.037 1.00 0.00 C ATOM 312 C ILE A 20 30.773 -0.663 4.156 1.00 0.00 C ATOM 313 O ILE A 20 31.293 0.030 5.023 1.00 0.00 O ATOM 314 CB ILE A 20 28.426 -0.381 3.141 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.638 0.832 3.621 1.00 0.00 C ATOM 316 CG2 ILE A 20 28.023 -1.630 3.944 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.948 1.252 5.053 1.00 0.00 C ATOM 0 H ILE A 20 29.714 -0.852 1.128 1.00 0.00 H new ATOM 0 HA ILE A 20 30.042 1.031 3.152 1.00 0.00 H new ATOM 0 HB ILE A 20 28.166 -0.645 2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.843 1.671 2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.573 0.614 3.541 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.938 -1.737 3.931 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.480 -2.513 3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.365 -1.526 4.974 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.346 2.122 5.316 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.715 0.431 5.731 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.005 1.504 5.138 1.00 0.00 H new ATOM 329 N GLN A 21 30.877 -1.996 4.052 1.00 0.00 N ATOM 330 CA GLN A 21 31.590 -2.776 5.041 1.00 0.00 C ATOM 331 C GLN A 21 33.113 -2.649 4.854 1.00 0.00 C ATOM 332 O GLN A 21 33.858 -2.870 5.790 1.00 0.00 O ATOM 333 CB GLN A 21 31.106 -4.234 4.990 1.00 0.00 C ATOM 334 CG GLN A 21 31.960 -5.181 5.849 1.00 0.00 C ATOM 335 CD GLN A 21 31.297 -6.546 6.047 1.00 0.00 C ATOM 336 OE1 GLN A 21 31.644 -7.537 5.408 1.00 0.00 O ATOM 337 NE2 GLN A 21 30.346 -6.543 6.995 1.00 0.00 N ATOM 0 H GLN A 21 30.474 -2.543 3.291 1.00 0.00 H new ATOM 0 HA GLN A 21 31.374 -2.387 6.036 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.071 -4.279 5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.119 -4.579 3.956 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.933 -5.318 5.377 1.00 0.00 H new ATOM 0 HG3 GLN A 21 32.139 -4.723 6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 21 30.114 -5.677 7.482 1.00 0.00 H new ATOM 0 HE22 GLN A 21 29.855 -7.406 7.228 1.00 0.00 H new ATOM 346 N ALA A 22 33.536 -2.272 3.625 1.00 0.00 N ATOM 347 CA ALA A 22 34.969 -2.098 3.385 1.00 0.00 C ATOM 348 C ALA A 22 35.480 -0.759 3.914 1.00 0.00 C ATOM 349 O ALA A 22 36.671 -0.618 4.155 1.00 0.00 O ATOM 350 CB ALA A 22 35.328 -2.160 1.899 1.00 0.00 C ATOM 0 H ALA A 22 32.930 -2.092 2.824 1.00 0.00 H new ATOM 0 HA ALA A 22 35.442 -2.924 3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.403 -2.025 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.036 -3.129 1.494 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.801 -1.370 1.364 1.00 0.00 H new ATOM 356 N TYR A 23 34.556 0.207 4.072 1.00 0.00 N ATOM 357 CA TYR A 23 34.953 1.505 4.612 1.00 0.00 C ATOM 358 C TYR A 23 34.910 1.417 6.138 1.00 0.00 C ATOM 359 O TYR A 23 35.859 1.757 6.832 1.00 0.00 O ATOM 360 CB TYR A 23 34.017 2.612 4.071 1.00 0.00 C ATOM 361 CG TYR A 23 34.734 3.892 3.742 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.591 3.908 2.654 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.558 5.069 4.465 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.250 5.062 2.263 1.00 0.00 C ATOM 365 CE2 TYR A 23 35.238 6.223 4.093 1.00 0.00 C ATOM 366 CZ TYR A 23 36.071 6.229 2.981 1.00 0.00 C ATOM 367 OH TYR A 23 36.729 7.376 2.564 1.00 0.00 O ATOM 0 H TYR A 23 33.567 0.114 3.841 1.00 0.00 H new ATOM 0 HA TYR A 23 35.965 1.763 4.300 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.513 2.246 3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.244 2.817 4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.750 2.997 2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.893 5.085 5.316 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.901 5.050 1.401 1.00 0.00 H new ATOM 0 HE2 TYR A 23 35.117 7.125 4.675 1.00 0.00 H new ATOM 0 HH TYR A 23 36.506 8.118 3.165 1.00 0.00 H new ATOM 377 N PHE A 24 33.736 0.914 6.574 1.00 0.00 N ATOM 378 CA PHE A 24 33.331 0.805 7.967 1.00 0.00 C ATOM 379 C PHE A 24 34.229 -0.191 8.737 1.00 0.00 C ATOM 380 O PHE A 24 34.528 0.029 9.906 1.00 0.00 O ATOM 381 CB PHE A 24 31.840 0.399 8.060 1.00 0.00 C ATOM 382 CG PHE A 24 30.811 1.479 7.764 1.00 0.00 C ATOM 383 CD1 PHE A 24 31.036 2.515 6.859 1.00 0.00 C ATOM 384 CD2 PHE A 24 29.584 1.453 8.428 1.00 0.00 C ATOM 385 CE1 PHE A 24 30.092 3.507 6.641 1.00 0.00 C ATOM 386 CE2 PHE A 24 28.631 2.446 8.218 1.00 0.00 C ATOM 387 CZ PHE A 24 28.889 3.480 7.327 1.00 0.00 C ATOM 0 H PHE A 24 33.026 0.563 5.931 1.00 0.00 H new ATOM 0 HA PHE A 24 33.453 1.781 8.436 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.671 -0.428 7.371 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.654 0.020 9.065 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.968 2.546 6.314 1.00 0.00 H new ATOM 0 HD2 PHE A 24 29.370 0.649 9.117 1.00 0.00 H new ATOM 0 HE1 PHE A 24 30.295 4.300 5.937 1.00 0.00 H new ATOM 0 HE2 PHE A 24 27.691 2.412 8.748 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.156 4.258 7.170 1.00 0.00 H new ATOM 397 N ALA A 25 34.658 -1.266 8.036 1.00 0.00 N ATOM 398 CA ALA A 25 35.593 -2.234 8.612 1.00 0.00 C ATOM 399 C ALA A 25 37.002 -1.635 8.721 1.00 0.00 C ATOM 400 O ALA A 25 37.749 -1.966 9.635 1.00 0.00 O ATOM 401 CB ALA A 25 35.666 -3.526 7.783 1.00 0.00 C ATOM 0 H ALA A 25 34.369 -1.475 7.080 1.00 0.00 H new ATOM 0 HA ALA A 25 35.216 -2.477 9.606 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.371 -4.216 8.246 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.680 -3.988 7.742 1.00 0.00 H new ATOM 0 HB3 ALA A 25 35.999 -3.291 6.772 1.00 0.00 H new ATOM 407 N CYS A 26 37.315 -0.741 7.760 1.00 0.00 N ATOM 408 CA CYS A 26 38.612 -0.070 7.755 1.00 0.00 C ATOM 409 C CYS A 26 38.602 1.242 8.574 1.00 0.00 C ATOM 410 O CYS A 26 39.532 2.023 8.457 1.00 0.00 O ATOM 411 CB CYS A 26 39.057 0.180 6.306 1.00 0.00 C ATOM 412 SG CYS A 26 40.443 -0.882 5.845 1.00 0.00 S ATOM 0 H CYS A 26 36.694 -0.477 6.995 1.00 0.00 H new ATOM 0 HA CYS A 26 39.332 -0.727 8.243 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.220 0.000 5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.343 1.225 6.188 1.00 0.00 H new ATOM 0 HG CYS A 26 40.035 -2.113 5.753 1.00 0.00 H new ATOM 418 N GLU A 27 37.539 1.459 9.393 1.00 0.00 N ATOM 419 CA GLU A 27 37.391 2.691 10.185 1.00 0.00 C ATOM 420 C GLU A 27 37.227 3.906 9.247 1.00 0.00 C ATOM 421 O GLU A 27 38.079 4.783 9.154 1.00 0.00 O ATOM 422 CB GLU A 27 38.526 2.851 11.235 1.00 0.00 C ATOM 423 CG GLU A 27 38.663 4.277 11.816 1.00 0.00 C ATOM 424 CD GLU A 27 39.392 4.372 13.165 1.00 0.00 C ATOM 425 OE1 GLU A 27 40.151 3.466 13.504 1.00 0.00 O ATOM 426 OE2 GLU A 27 39.193 5.369 13.861 1.00 0.00 O ATOM 0 H GLU A 27 36.777 0.792 9.516 1.00 0.00 H new ATOM 0 HA GLU A 27 36.478 2.624 10.777 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.348 2.154 12.054 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.472 2.567 10.775 1.00 0.00 H new ATOM 0 HG2 GLU A 27 39.192 4.897 11.092 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.666 4.702 11.931 1.00 0.00 H new ATOM 433 N LYS A 28 36.074 3.880 8.562 1.00 0.00 N ATOM 434 CA LYS A 28 35.613 4.901 7.628 1.00 0.00 C ATOM 435 C LYS A 28 36.759 5.648 6.871 1.00 0.00 C ATOM 436 O LYS A 28 36.744 6.864 6.732 1.00 0.00 O ATOM 437 CB LYS A 28 34.665 5.905 8.326 1.00 0.00 C ATOM 438 CG LYS A 28 33.931 5.395 9.573 1.00 0.00 C ATOM 439 CD LYS A 28 32.980 4.226 9.300 1.00 0.00 C ATOM 440 CE LYS A 28 31.503 4.528 9.584 1.00 0.00 C ATOM 441 NZ LYS A 28 31.241 5.052 10.917 1.00 0.00 N ATOM 0 H LYS A 28 35.412 3.109 8.653 1.00 0.00 H new ATOM 0 HA LYS A 28 35.061 4.361 6.859 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.245 6.784 8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.920 6.232 7.601 1.00 0.00 H new ATOM 0 HG2 LYS A 28 34.667 5.086 10.315 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.364 6.217 10.010 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.083 3.927 8.257 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.287 3.375 9.908 1.00 0.00 H new ATOM 0 HE2 LYS A 28 31.144 5.247 8.847 1.00 0.00 H new ATOM 0 HE3 LYS A 28 30.925 3.614 9.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 30.255 4.853 11.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 31.881 4.598 11.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 31.400 6.080 10.923 1.00 0.00 H new ATOM 455 N ASN A 29 37.764 4.850 6.440 1.00 0.00 N ATOM 456 CA ASN A 29 39.014 5.438 5.949 1.00 0.00 C ATOM 457 C ASN A 29 39.027 5.343 4.438 1.00 0.00 C ATOM 458 O ASN A 29 38.494 4.415 3.875 1.00 0.00 O ATOM 459 CB ASN A 29 40.217 4.653 6.505 1.00 0.00 C ATOM 460 CG ASN A 29 41.084 5.555 7.382 1.00 0.00 C ATOM 461 OD1 ASN A 29 41.737 6.481 6.905 1.00 0.00 O ATOM 462 ND2 ASN A 29 41.032 5.245 8.684 1.00 0.00 N ATOM 0 H ASN A 29 37.730 3.831 6.425 1.00 0.00 H new ATOM 0 HA ASN A 29 39.081 6.477 6.271 1.00 0.00 H new ATOM 0 HB2 ASN A 29 39.866 3.800 7.086 1.00 0.00 H new ATOM 0 HB3 ASN A 29 40.811 4.255 5.682 1.00 0.00 H new ATOM 0 HD21 ASN A 29 41.560 5.796 9.361 1.00 0.00 H new ATOM 0 HD22 ASN A 29 40.464 4.458 8.999 1.00 0.00 H new ATOM 469 N GLU A 30 39.665 6.363 3.826 1.00 0.00 N ATOM 470 CA GLU A 30 39.653 6.468 2.372 1.00 0.00 C ATOM 471 C GLU A 30 40.775 5.623 1.781 1.00 0.00 C ATOM 472 O GLU A 30 40.551 4.799 0.899 1.00 0.00 O ATOM 473 CB GLU A 30 39.713 7.933 1.903 1.00 0.00 C ATOM 474 CG GLU A 30 39.546 8.968 3.030 1.00 0.00 C ATOM 475 CD GLU A 30 39.368 10.400 2.487 1.00 0.00 C ATOM 476 OE1 GLU A 30 39.862 10.703 1.396 1.00 0.00 O ATOM 477 OE2 GLU A 30 38.725 11.198 3.160 1.00 0.00 O ATOM 0 H GLU A 30 40.178 7.101 4.309 1.00 0.00 H new ATOM 0 HA GLU A 30 38.706 6.075 2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.669 8.104 1.407 1.00 0.00 H new ATOM 0 HB3 GLU A 30 38.934 8.096 1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.682 8.703 3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 30 40.418 8.935 3.683 1.00 0.00 H new ATOM 484 N ASN A 31 41.977 5.867 2.323 1.00 0.00 N ATOM 485 CA ASN A 31 43.174 5.175 1.874 1.00 0.00 C ATOM 486 C ASN A 31 43.122 3.690 2.244 1.00 0.00 C ATOM 487 O ASN A 31 43.410 2.825 1.421 1.00 0.00 O ATOM 488 CB ASN A 31 44.406 5.843 2.513 1.00 0.00 C ATOM 489 CG ASN A 31 45.232 6.550 1.439 1.00 0.00 C ATOM 490 OD1 ASN A 31 45.717 5.932 0.493 1.00 0.00 O ATOM 491 ND2 ASN A 31 45.345 7.872 1.621 1.00 0.00 N ATOM 0 H ASN A 31 42.137 6.540 3.073 1.00 0.00 H new ATOM 0 HA ASN A 31 43.239 5.243 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 31 44.089 6.560 3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.016 5.094 3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 31 45.862 8.437 0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 31 44.914 8.314 2.433 1.00 0.00 H new ATOM 498 N LEU A 32 42.742 3.454 3.514 1.00 0.00 N ATOM 499 CA LEU A 32 42.700 2.092 4.030 1.00 0.00 C ATOM 500 C LEU A 32 41.579 1.293 3.336 1.00 0.00 C ATOM 501 O LEU A 32 41.724 0.102 3.090 1.00 0.00 O ATOM 502 CB LEU A 32 42.490 2.099 5.554 1.00 0.00 C ATOM 503 CG LEU A 32 43.295 1.042 6.350 1.00 0.00 C ATOM 504 CD1 LEU A 32 42.624 0.745 7.701 1.00 0.00 C ATOM 505 CD2 LEU A 32 43.651 -0.247 5.588 1.00 0.00 C ATOM 0 H LEU A 32 42.468 4.176 4.180 1.00 0.00 H new ATOM 0 HA LEU A 32 43.654 1.611 3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.750 3.087 5.933 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.430 1.949 5.756 1.00 0.00 H new ATOM 0 HG LEU A 32 44.265 1.508 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 32 43.208 -0.000 8.241 1.00 0.00 H new ATOM 0 HD12 LEU A 32 42.570 1.661 8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 32 41.617 0.363 7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 32 44.213 -0.913 6.242 1.00 0.00 H new ATOM 0 HD22 LEU A 32 42.736 -0.743 5.265 1.00 0.00 H new ATOM 0 HD23 LEU A 32 44.256 0.001 4.716 1.00 0.00 H new ATOM 517 N ALA A 33 40.477 2.009 3.016 1.00 0.00 N ATOM 518 CA ALA A 33 39.386 1.362 2.296 1.00 0.00 C ATOM 519 C ALA A 33 39.791 0.980 0.878 1.00 0.00 C ATOM 520 O ALA A 33 39.419 -0.080 0.411 1.00 0.00 O ATOM 521 CB ALA A 33 38.173 2.259 2.198 1.00 0.00 C ATOM 0 H ALA A 33 40.332 2.994 3.239 1.00 0.00 H new ATOM 0 HA ALA A 33 39.145 0.466 2.868 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.381 1.742 1.655 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.823 2.508 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.439 3.174 1.668 1.00 0.00 H new ATOM 527 N ALA A 34 40.595 1.861 0.244 1.00 0.00 N ATOM 528 CA ALA A 34 41.174 1.560 -1.070 1.00 0.00 C ATOM 529 C ALA A 34 42.343 0.547 -0.969 1.00 0.00 C ATOM 530 O ALA A 34 43.091 0.343 -1.918 1.00 0.00 O ATOM 531 CB ALA A 34 41.657 2.863 -1.718 1.00 0.00 C ATOM 0 H ALA A 34 40.852 2.774 0.620 1.00 0.00 H new ATOM 0 HA ALA A 34 40.402 1.100 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 34 42.088 2.645 -2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.815 3.544 -1.837 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.412 3.327 -1.083 1.00 0.00 H new ATOM 537 N ASN A 35 42.433 -0.073 0.224 1.00 0.00 N ATOM 538 CA ASN A 35 43.320 -1.181 0.524 1.00 0.00 C ATOM 539 C ASN A 35 42.459 -2.425 0.840 1.00 0.00 C ATOM 540 O ASN A 35 42.817 -3.545 0.501 1.00 0.00 O ATOM 541 CB ASN A 35 44.200 -0.785 1.728 1.00 0.00 C ATOM 542 CG ASN A 35 45.682 -0.967 1.392 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.118 -2.054 0.993 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.381 0.165 1.401 1.00 0.00 N ATOM 0 H ASN A 35 41.864 0.204 1.024 1.00 0.00 H new ATOM 0 HA ASN A 35 43.969 -1.415 -0.320 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.008 0.253 2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 35 43.940 -1.395 2.593 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.343 0.173 1.063 1.00 0.00 H new ATOM 0 HD22 ASN A 35 45.954 1.025 1.745 1.00 0.00 H new ATOM 551 N PHE A 36 41.302 -2.182 1.492 1.00 0.00 N ATOM 552 CA PHE A 36 40.388 -3.286 1.810 1.00 0.00 C ATOM 553 C PHE A 36 39.534 -3.679 0.587 1.00 0.00 C ATOM 554 O PHE A 36 38.958 -4.755 0.526 1.00 0.00 O ATOM 555 CB PHE A 36 39.479 -2.891 2.985 1.00 0.00 C ATOM 556 CG PHE A 36 38.895 -4.099 3.674 1.00 0.00 C ATOM 557 CD1 PHE A 36 37.688 -4.651 3.262 1.00 0.00 C ATOM 558 CD2 PHE A 36 39.574 -4.683 4.738 1.00 0.00 C ATOM 559 CE1 PHE A 36 37.168 -5.769 3.898 1.00 0.00 C ATOM 560 CE2 PHE A 36 39.058 -5.798 5.379 1.00 0.00 C ATOM 561 CZ PHE A 36 37.852 -6.342 4.960 1.00 0.00 C ATOM 0 H PHE A 36 40.990 -1.260 1.798 1.00 0.00 H new ATOM 0 HA PHE A 36 40.988 -4.152 2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.050 -2.303 3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.672 -2.254 2.622 1.00 0.00 H new ATOM 0 HD1 PHE A 36 37.150 -4.205 2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.513 -4.263 5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 36 36.232 -6.193 3.567 1.00 0.00 H new ATOM 0 HE2 PHE A 36 39.594 -6.243 6.204 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.447 -7.210 5.460 1.00 0.00 H new ATOM 571 N LEU A 37 39.486 -2.738 -0.368 1.00 0.00 N ATOM 572 CA LEU A 37 38.714 -2.892 -1.585 1.00 0.00 C ATOM 573 C LEU A 37 39.588 -3.475 -2.699 1.00 0.00 C ATOM 574 O LEU A 37 39.120 -4.268 -3.510 1.00 0.00 O ATOM 575 CB LEU A 37 38.151 -1.507 -1.948 1.00 0.00 C ATOM 576 CG LEU A 37 36.832 -1.235 -1.199 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.747 0.091 -0.455 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.689 -1.342 -2.189 1.00 0.00 C ATOM 0 H LEU A 37 39.987 -1.851 -0.307 1.00 0.00 H new ATOM 0 HA LEU A 37 37.890 -3.592 -1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.881 -0.737 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.982 -1.449 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 37 36.776 -1.988 -0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.776 0.173 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.536 0.138 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.868 0.913 -1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.745 -1.152 -1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.825 -0.608 -2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.673 -2.343 -2.620 1.00 0.00 H new ATOM 590 N LEU A 38 40.858 -3.019 -2.707 1.00 0.00 N ATOM 591 CA LEU A 38 41.750 -3.274 -3.838 1.00 0.00 C ATOM 592 C LEU A 38 42.837 -4.304 -3.481 1.00 0.00 C ATOM 593 O LEU A 38 43.553 -4.776 -4.360 1.00 0.00 O ATOM 594 CB LEU A 38 42.379 -1.962 -4.340 1.00 0.00 C ATOM 595 CG LEU A 38 41.446 -0.736 -4.316 1.00 0.00 C ATOM 596 CD1 LEU A 38 42.102 0.473 -4.982 1.00 0.00 C ATOM 597 CD2 LEU A 38 40.096 -0.984 -4.965 1.00 0.00 C ATOM 0 H LEU A 38 41.277 -2.480 -1.949 1.00 0.00 H new ATOM 0 HA LEU A 38 41.151 -3.698 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.257 -1.743 -3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.728 -2.113 -5.361 1.00 0.00 H new ATOM 0 HG LEU A 38 41.271 -0.534 -3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.419 1.322 -4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 38 43.021 0.726 -4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.335 0.235 -6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.494 -0.077 -4.910 1.00 0.00 H new ATOM 0 HD22 LEU A 38 40.240 -1.262 -6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.584 -1.792 -4.442 1.00 0.00 H new