USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 304 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 Set 1.1: A 31 ASN : amide:sc= 1 K(o=1.8,f=-0.62) USER MOD Set 1.2: A 35 ASN : amide:sc= 0.824 K(o=1.8,f=-0.62) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.593 K(o=0.59,f=-5.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 92:sc= 0.531 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0467! USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 17.615 17.372 -4.536 1.00 0.34 N ATOM 46 CA LYS A 4 17.087 15.976 -4.676 1.00 0.35 C ATOM 47 C LYS A 4 16.876 15.341 -3.292 1.00 0.33 C ATOM 48 O LYS A 4 15.926 14.613 -3.070 1.00 0.33 O ATOM 49 CB LYS A 4 18.153 15.221 -5.477 1.00 0.41 C ATOM 50 CG LYS A 4 18.079 15.640 -6.950 1.00 0.45 C ATOM 51 CD LYS A 4 16.788 15.099 -7.580 1.00 0.47 C ATOM 52 CE LYS A 4 16.335 16.029 -8.713 1.00 0.51 C ATOM 53 NZ LYS A 4 14.896 16.315 -8.429 1.00 0.57 N ATOM 0 HA LYS A 4 16.119 15.949 -5.177 1.00 0.35 H new ATOM 0 HB2 LYS A 4 19.144 15.435 -5.076 1.00 0.41 H new ATOM 0 HB3 LYS A 4 17.998 14.146 -5.386 1.00 0.41 H new ATOM 0 HG2 LYS A 4 18.106 16.727 -7.030 1.00 0.45 H new ATOM 0 HG3 LYS A 4 18.946 15.259 -7.490 1.00 0.45 H new ATOM 0 HD2 LYS A 4 16.954 14.094 -7.967 1.00 0.47 H new ATOM 0 HD3 LYS A 4 16.007 15.024 -6.824 1.00 0.47 H new ATOM 0 HE2 LYS A 4 16.924 16.946 -8.729 1.00 0.51 H new ATOM 0 HE3 LYS A 4 16.458 15.554 -9.686 1.00 0.51 H new ATOM 0 HZ1 LYS A 4 14.516 16.946 -9.163 1.00 0.57 H new ATOM 0 HZ2 LYS A 4 14.359 15.424 -8.427 1.00 0.57 H new ATOM 0 HZ3 LYS A 4 14.810 16.774 -7.500 1.00 0.57 H new ATOM 67 N VAL A 5 17.739 15.641 -2.359 1.00 0.34 N ATOM 68 CA VAL A 5 17.590 15.092 -0.976 1.00 0.35 C ATOM 69 C VAL A 5 16.356 15.703 -0.325 1.00 0.31 C ATOM 70 O VAL A 5 15.442 15.012 0.095 1.00 0.31 O ATOM 71 CB VAL A 5 18.858 15.519 -0.239 1.00 0.40 C ATOM 72 CG1 VAL A 5 18.605 15.498 1.269 1.00 0.49 C ATOM 73 CG2 VAL A 5 19.981 14.548 -0.588 1.00 0.52 C ATOM 0 H VAL A 5 18.548 16.247 -2.495 1.00 0.34 H new ATOM 0 HA VAL A 5 17.466 14.009 -0.961 1.00 0.35 H new ATOM 0 HB VAL A 5 19.139 16.529 -0.537 1.00 0.40 H new ATOM 0 HG11 VAL A 5 19.510 15.803 1.794 1.00 0.49 H new ATOM 0 HG12 VAL A 5 17.796 16.186 1.512 1.00 0.49 H new ATOM 0 HG13 VAL A 5 18.329 14.490 1.578 1.00 0.49 H new ATOM 0 HG21 VAL A 5 20.892 14.843 -0.067 1.00 0.52 H new ATOM 0 HG22 VAL A 5 19.699 13.540 -0.283 1.00 0.52 H new ATOM 0 HG23 VAL A 5 20.156 14.566 -1.664 1.00 0.52 H new ATOM 83 N GLN A 6 16.313 17.006 -0.276 1.00 0.30 N ATOM 84 CA GLN A 6 15.127 17.691 0.298 1.00 0.28 C ATOM 85 C GLN A 6 13.897 17.356 -0.560 1.00 0.24 C ATOM 86 O GLN A 6 12.769 17.563 -0.152 1.00 0.26 O ATOM 87 CB GLN A 6 15.456 19.181 0.226 1.00 0.31 C ATOM 88 CG GLN A 6 14.858 19.894 1.440 1.00 0.36 C ATOM 89 CD GLN A 6 15.104 21.393 1.313 1.00 0.40 C ATOM 90 OE1 GLN A 6 14.207 22.139 0.981 1.00 0.43 O ATOM 91 NE2 GLN A 6 16.291 21.867 1.547 1.00 0.48 N ATOM 0 H GLN A 6 17.051 17.625 -0.610 1.00 0.30 H new ATOM 0 HA GLN A 6 14.907 17.386 1.321 1.00 0.28 H new ATOM 0 HB2 GLN A 6 16.536 19.325 0.202 1.00 0.31 H new ATOM 0 HB3 GLN A 6 15.057 19.609 -0.694 1.00 0.31 H new ATOM 0 HG2 GLN A 6 13.789 19.693 1.504 1.00 0.36 H new ATOM 0 HG3 GLN A 6 15.309 19.516 2.357 1.00 0.36 H new ATOM 0 HE21 GLN A 6 17.045 21.239 1.826 1.00 0.48 H new ATOM 0 HE22 GLN A 6 16.469 22.867 1.452 1.00 0.48 H new ATOM 100 N TYR A 7 14.120 16.825 -1.742 1.00 0.24 N ATOM 101 CA TYR A 7 12.985 16.446 -2.638 1.00 0.24 C ATOM 102 C TYR A 7 12.276 15.226 -2.048 1.00 0.23 C ATOM 103 O TYR A 7 11.085 15.252 -1.795 1.00 0.24 O ATOM 104 CB TYR A 7 13.626 16.102 -3.989 1.00 0.29 C ATOM 105 CG TYR A 7 12.985 16.918 -5.084 1.00 0.32 C ATOM 106 CD1 TYR A 7 11.863 16.424 -5.759 1.00 0.41 C ATOM 107 CD2 TYR A 7 13.517 18.165 -5.429 1.00 0.35 C ATOM 108 CE1 TYR A 7 11.272 17.180 -6.779 1.00 0.47 C ATOM 109 CE2 TYR A 7 12.924 18.921 -6.449 1.00 0.42 C ATOM 110 CZ TYR A 7 11.802 18.427 -7.122 1.00 0.46 C ATOM 111 OH TYR A 7 11.219 19.169 -8.124 1.00 0.55 O ATOM 0 H TYR A 7 15.047 16.638 -2.124 1.00 0.24 H new ATOM 0 HA TYR A 7 12.247 17.241 -2.746 1.00 0.24 H new ATOM 0 HB2 TYR A 7 14.697 16.301 -3.954 1.00 0.29 H new ATOM 0 HB3 TYR A 7 13.506 15.039 -4.198 1.00 0.29 H new ATOM 0 HD1 TYR A 7 11.453 15.461 -5.494 1.00 0.41 H new ATOM 0 HD2 TYR A 7 14.384 18.545 -4.909 1.00 0.35 H new ATOM 0 HE1 TYR A 7 10.406 16.799 -7.301 1.00 0.47 H new ATOM 0 HE2 TYR A 7 13.333 19.884 -6.715 1.00 0.42 H new ATOM 0 HH TYR A 7 11.709 20.010 -8.236 1.00 0.55 H new ATOM 121 N LEU A 8 13.011 14.169 -1.791 1.00 0.25 N ATOM 122 CA LEU A 8 12.395 12.953 -1.176 1.00 0.27 C ATOM 123 C LEU A 8 11.777 13.352 0.166 1.00 0.25 C ATOM 124 O LEU A 8 10.645 13.023 0.468 1.00 0.26 O ATOM 125 CB LEU A 8 13.558 11.979 -0.961 1.00 0.33 C ATOM 126 CG LEU A 8 14.016 11.413 -2.305 1.00 0.37 C ATOM 127 CD1 LEU A 8 15.544 11.363 -2.336 1.00 0.43 C ATOM 128 CD2 LEU A 8 13.458 10.001 -2.477 1.00 0.49 C ATOM 0 H LEU A 8 14.011 14.098 -1.981 1.00 0.25 H new ATOM 0 HA LEU A 8 11.614 12.507 -1.793 1.00 0.27 H new ATOM 0 HB2 LEU A 8 14.386 12.490 -0.470 1.00 0.33 H new ATOM 0 HB3 LEU A 8 13.248 11.168 -0.301 1.00 0.33 H new ATOM 0 HG LEU A 8 13.654 12.048 -3.113 1.00 0.37 H new ATOM 0 HD11 LEU A 8 15.876 10.960 -3.293 1.00 0.43 H new ATOM 0 HD12 LEU A 8 15.944 12.369 -2.208 1.00 0.43 H new ATOM 0 HD13 LEU A 8 15.904 10.724 -1.529 1.00 0.43 H new ATOM 0 HD21 LEU A 8 13.783 9.595 -3.435 1.00 0.49 H new ATOM 0 HD22 LEU A 8 13.823 9.365 -1.671 1.00 0.49 H new ATOM 0 HD23 LEU A 8 12.369 10.034 -2.448 1.00 0.49 H new ATOM 140 N THR A 9 12.522 14.089 0.955 1.00 0.26 N ATOM 141 CA THR A 9 12.009 14.561 2.280 1.00 0.27 C ATOM 142 C THR A 9 10.686 15.317 2.087 1.00 0.24 C ATOM 143 O THR A 9 9.697 15.014 2.727 1.00 0.27 O ATOM 144 CB THR A 9 13.096 15.500 2.824 1.00 0.31 C ATOM 145 OG1 THR A 9 14.349 14.826 2.829 1.00 0.34 O ATOM 146 CG2 THR A 9 12.747 15.919 4.251 1.00 0.38 C ATOM 0 H THR A 9 13.473 14.386 0.735 1.00 0.26 H new ATOM 0 HA THR A 9 11.812 13.737 2.966 1.00 0.27 H new ATOM 0 HB THR A 9 13.156 16.383 2.188 1.00 0.31 H new ATOM 0 HG1 THR A 9 14.817 14.999 1.985 1.00 0.34 H new ATOM 0 HG21 THR A 9 13.520 16.585 4.634 1.00 0.38 H new ATOM 0 HG22 THR A 9 11.788 16.437 4.254 1.00 0.38 H new ATOM 0 HG23 THR A 9 12.684 15.034 4.885 1.00 0.38 H new ATOM 154 N ARG A 10 10.654 16.286 1.197 1.00 0.22 N ATOM 155 CA ARG A 10 9.381 17.046 0.954 1.00 0.22 C ATOM 156 C ARG A 10 8.267 16.084 0.532 1.00 0.19 C ATOM 157 O ARG A 10 7.140 16.198 0.959 1.00 0.20 O ATOM 158 CB ARG A 10 9.693 18.032 -0.175 1.00 0.24 C ATOM 159 CG ARG A 10 9.882 19.437 0.411 1.00 0.31 C ATOM 160 CD ARG A 10 10.480 20.367 -0.651 1.00 0.33 C ATOM 161 NE ARG A 10 11.850 19.830 -0.899 1.00 0.29 N ATOM 162 CZ ARG A 10 12.648 20.423 -1.731 1.00 0.31 C ATOM 163 NH1 ARG A 10 13.425 21.373 -1.320 1.00 0.35 N ATOM 164 NH2 ARG A 10 12.660 20.065 -2.975 1.00 0.32 N ATOM 0 H ARG A 10 11.450 16.582 0.632 1.00 0.22 H new ATOM 0 HA ARG A 10 9.040 17.563 1.851 1.00 0.22 H new ATOM 0 HB2 ARG A 10 10.595 17.723 -0.704 1.00 0.24 H new ATOM 0 HB3 ARG A 10 8.882 18.036 -0.903 1.00 0.24 H new ATOM 0 HG2 ARG A 10 8.925 19.830 0.754 1.00 0.31 H new ATOM 0 HG3 ARG A 10 10.538 19.393 1.280 1.00 0.31 H new ATOM 0 HD2 ARG A 10 9.882 20.363 -1.563 1.00 0.33 H new ATOM 0 HD3 ARG A 10 10.517 21.398 -0.299 1.00 0.33 H new ATOM 0 HE ARG A 10 12.161 18.990 -0.410 1.00 0.29 H new ATOM 0 HH11 ARG A 10 13.410 21.656 -0.340 1.00 0.35 H new ATOM 0 HH12 ARG A 10 14.052 21.839 -1.976 1.00 0.35 H new ATOM 0 HH21 ARG A 10 12.043 19.319 -3.297 1.00 0.32 H new ATOM 0 HH22 ARG A 10 13.286 20.529 -3.633 1.00 0.32 H new ATOM 178 N SER A 11 8.586 15.126 -0.287 1.00 0.19 N ATOM 179 CA SER A 11 7.558 14.124 -0.725 1.00 0.19 C ATOM 180 C SER A 11 7.218 13.183 0.437 1.00 0.20 C ATOM 181 O SER A 11 6.092 12.748 0.588 1.00 0.20 O ATOM 182 CB SER A 11 8.198 13.349 -1.870 1.00 0.23 C ATOM 183 OG SER A 11 7.339 13.407 -3.008 1.00 0.24 O ATOM 0 H SER A 11 9.517 14.986 -0.679 1.00 0.19 H new ATOM 0 HA SER A 11 6.630 14.602 -1.038 1.00 0.19 H new ATOM 0 HB2 SER A 11 9.173 13.772 -2.112 1.00 0.23 H new ATOM 0 HB3 SER A 11 8.364 12.313 -1.576 1.00 0.23 H new ATOM 0 HG SER A 11 7.745 12.912 -3.750 1.00 0.24 H new ATOM 189 N ALA A 12 8.186 12.888 1.269 1.00 0.22 N ATOM 190 CA ALA A 12 7.944 12.005 2.442 1.00 0.25 C ATOM 191 C ALA A 12 7.063 12.745 3.442 1.00 0.24 C ATOM 192 O ALA A 12 6.241 12.164 4.126 1.00 0.26 O ATOM 193 CB ALA A 12 9.330 11.746 3.028 1.00 0.29 C ATOM 0 H ALA A 12 9.144 13.228 1.181 1.00 0.22 H new ATOM 0 HA ALA A 12 7.440 11.074 2.184 1.00 0.25 H new ATOM 0 HB1 ALA A 12 9.241 11.100 3.901 1.00 0.29 H new ATOM 0 HB2 ALA A 12 9.957 11.261 2.280 1.00 0.29 H new ATOM 0 HB3 ALA A 12 9.783 12.693 3.322 1.00 0.29 H new ATOM 199 N ILE A 13 7.234 14.032 3.511 1.00 0.22 N ATOM 200 CA ILE A 13 6.415 14.863 4.432 1.00 0.24 C ATOM 201 C ILE A 13 5.185 15.415 3.690 1.00 0.22 C ATOM 202 O ILE A 13 4.231 15.858 4.304 1.00 0.24 O ATOM 203 CB ILE A 13 7.340 16.004 4.864 1.00 0.27 C ATOM 204 CG1 ILE A 13 6.812 16.636 6.155 1.00 0.32 C ATOM 205 CG2 ILE A 13 7.385 17.068 3.765 1.00 0.25 C ATOM 206 CD1 ILE A 13 7.870 17.581 6.729 1.00 0.45 C ATOM 0 H ILE A 13 7.917 14.552 2.960 1.00 0.22 H new ATOM 0 HA ILE A 13 6.044 14.295 5.286 1.00 0.24 H new ATOM 0 HB ILE A 13 8.341 15.609 5.035 1.00 0.27 H new ATOM 0 HG12 ILE A 13 5.891 17.183 5.955 1.00 0.32 H new ATOM 0 HG13 ILE A 13 6.570 15.859 6.881 1.00 0.32 H new ATOM 0 HG21 ILE A 13 8.043 17.881 4.072 1.00 0.25 H new ATOM 0 HG22 ILE A 13 7.762 16.624 2.844 1.00 0.25 H new ATOM 0 HG23 ILE A 13 6.382 17.458 3.595 1.00 0.25 H new ATOM 0 HD11 ILE A 13 7.495 18.032 7.648 1.00 0.45 H new ATOM 0 HD12 ILE A 13 8.780 17.021 6.944 1.00 0.45 H new ATOM 0 HD13 ILE A 13 8.090 18.365 6.004 1.00 0.45 H new ATOM 218 N ARG A 14 5.227 15.416 2.369 1.00 0.18 N ATOM 219 CA ARG A 14 4.093 15.960 1.544 1.00 0.18 C ATOM 220 C ARG A 14 2.745 15.655 2.197 1.00 0.19 C ATOM 221 O ARG A 14 1.912 16.522 2.338 1.00 0.21 O ATOM 222 CB ARG A 14 4.245 15.259 0.182 1.00 0.17 C ATOM 223 CG ARG A 14 2.876 14.911 -0.416 1.00 0.21 C ATOM 224 CD ARG A 14 3.036 14.591 -1.908 1.00 0.22 C ATOM 225 NE ARG A 14 3.822 13.318 -1.958 1.00 0.21 N ATOM 226 CZ ARG A 14 3.970 12.688 -3.083 1.00 0.23 C ATOM 227 NH1 ARG A 14 2.962 12.071 -3.616 1.00 0.26 N ATOM 228 NH2 ARG A 14 5.130 12.655 -3.662 1.00 0.27 N ATOM 0 H ARG A 14 6.011 15.057 1.824 1.00 0.18 H new ATOM 0 HA ARG A 14 4.124 17.045 1.447 1.00 0.18 H new ATOM 0 HB2 ARG A 14 4.791 15.906 -0.504 1.00 0.17 H new ATOM 0 HB3 ARG A 14 4.835 14.350 0.301 1.00 0.17 H new ATOM 0 HG2 ARG A 14 2.446 14.056 0.106 1.00 0.21 H new ATOM 0 HG3 ARG A 14 2.187 15.745 -0.284 1.00 0.21 H new ATOM 0 HD2 ARG A 14 2.066 14.473 -2.391 1.00 0.22 H new ATOM 0 HD3 ARG A 14 3.556 15.395 -2.429 1.00 0.22 H new ATOM 0 HE ARG A 14 4.242 12.945 -1.107 1.00 0.21 H new ATOM 0 HH11 ARG A 14 2.054 12.081 -3.151 1.00 0.26 H new ATOM 0 HH12 ARG A 14 3.077 11.575 -4.500 1.00 0.26 H new ATOM 0 HH21 ARG A 14 5.928 13.125 -3.233 1.00 0.27 H new ATOM 0 HH22 ARG A 14 5.245 12.159 -4.546 1.00 0.27 H new ATOM 465 N LEU A 29 -6.170 2.995 1.999 1.00 0.30 N ATOM 466 CA LEU A 29 -7.430 2.207 1.906 1.00 0.33 C ATOM 467 C LEU A 29 -7.339 1.302 0.677 1.00 0.33 C ATOM 468 O LEU A 29 -7.683 0.135 0.723 1.00 0.37 O ATOM 469 CB LEU A 29 -8.549 3.266 1.790 1.00 0.35 C ATOM 470 CG LEU A 29 -9.368 3.090 0.505 1.00 0.38 C ATOM 471 CD1 LEU A 29 -10.379 1.957 0.685 1.00 0.44 C ATOM 472 CD2 LEU A 29 -10.117 4.389 0.207 1.00 0.42 C ATOM 0 HA LEU A 29 -7.620 1.556 2.759 1.00 0.33 H new ATOM 0 HB2 LEU A 29 -9.209 3.194 2.655 1.00 0.35 H new ATOM 0 HB3 LEU A 29 -8.109 4.263 1.807 1.00 0.35 H new ATOM 0 HG LEU A 29 -8.698 2.848 -0.320 1.00 0.38 H new ATOM 0 HD11 LEU A 29 -10.958 1.837 -0.231 1.00 0.44 H new ATOM 0 HD12 LEU A 29 -9.851 1.029 0.905 1.00 0.44 H new ATOM 0 HD13 LEU A 29 -11.050 2.196 1.510 1.00 0.44 H new ATOM 0 HD21 LEU A 29 -10.701 4.271 -0.705 1.00 0.42 H new ATOM 0 HD22 LEU A 29 -10.784 4.623 1.037 1.00 0.42 H new ATOM 0 HD23 LEU A 29 -9.401 5.200 0.077 1.00 0.42 H new ATOM 484 N GLN A 30 -6.857 1.837 -0.417 1.00 0.31 N ATOM 485 CA GLN A 30 -6.723 1.017 -1.653 1.00 0.34 C ATOM 486 C GLN A 30 -5.677 -0.079 -1.445 1.00 0.34 C ATOM 487 O GLN A 30 -5.919 -1.238 -1.718 1.00 0.36 O ATOM 488 CB GLN A 30 -6.293 1.990 -2.754 1.00 0.35 C ATOM 489 CG GLN A 30 -7.535 2.517 -3.483 1.00 0.40 C ATOM 490 CD GLN A 30 -7.131 3.634 -4.443 1.00 0.40 C ATOM 491 OE1 GLN A 30 -7.076 3.439 -5.636 1.00 0.51 O ATOM 492 NE2 GLN A 30 -6.844 4.809 -3.967 1.00 0.41 N ATOM 0 H GLN A 30 -6.551 2.806 -0.504 1.00 0.31 H new ATOM 0 HA GLN A 30 -7.655 0.517 -1.916 1.00 0.34 H new ATOM 0 HB2 GLN A 30 -5.732 2.819 -2.323 1.00 0.35 H new ATOM 0 HB3 GLN A 30 -5.630 1.489 -3.459 1.00 0.35 H new ATOM 0 HG2 GLN A 30 -8.017 1.708 -4.032 1.00 0.40 H new ATOM 0 HG3 GLN A 30 -8.262 2.889 -2.761 1.00 0.40 H new ATOM 0 HE21 GLN A 30 -6.889 4.977 -2.962 1.00 0.41 H new ATOM 0 HE22 GLN A 30 -6.574 5.563 -4.599 1.00 0.41 H new ATOM 501 N ASN A 31 -4.524 0.280 -0.944 1.00 0.32 N ATOM 502 CA ASN A 31 -3.464 -0.746 -0.698 1.00 0.34 C ATOM 503 C ASN A 31 -4.021 -1.854 0.193 1.00 0.34 C ATOM 504 O ASN A 31 -3.955 -3.017 -0.140 1.00 0.36 O ATOM 505 CB ASN A 31 -2.322 -0.006 0.005 1.00 0.34 C ATOM 506 CG ASN A 31 -1.113 0.071 -0.927 1.00 0.38 C ATOM 507 OD1 ASN A 31 -0.748 1.139 -1.378 1.00 0.40 O ATOM 508 ND2 ASN A 31 -0.467 -1.015 -1.237 1.00 0.43 N ATOM 0 H ASN A 31 -4.270 1.236 -0.695 1.00 0.32 H new ATOM 0 HA ASN A 31 -3.119 -1.212 -1.621 1.00 0.34 H new ATOM 0 HB2 ASN A 31 -2.643 0.997 0.285 1.00 0.34 H new ATOM 0 HB3 ASN A 31 -2.052 -0.523 0.926 1.00 0.34 H new ATOM 0 HD21 ASN A 31 0.342 -0.968 -1.856 1.00 0.43 H new ATOM 0 HD22 ASN A 31 -0.770 -1.913 -0.861 1.00 0.43 H new ATOM 515 N LEU A 32 -4.595 -1.493 1.307 1.00 0.34 N ATOM 516 CA LEU A 32 -5.185 -2.515 2.215 1.00 0.35 C ATOM 517 C LEU A 32 -6.219 -3.335 1.452 1.00 0.35 C ATOM 518 O LEU A 32 -6.223 -4.541 1.513 1.00 0.36 O ATOM 519 CB LEU A 32 -5.846 -1.728 3.356 1.00 0.38 C ATOM 520 CG LEU A 32 -5.329 -2.240 4.701 1.00 0.93 C ATOM 521 CD1 LEU A 32 -4.207 -1.332 5.194 1.00 1.42 C ATOM 522 CD2 LEU A 32 -6.468 -2.231 5.719 1.00 1.58 C ATOM 0 H LEU A 32 -4.681 -0.529 1.629 1.00 0.34 H new ATOM 0 HA LEU A 32 -4.437 -3.208 2.600 1.00 0.35 H new ATOM 0 HB2 LEU A 32 -5.628 -0.665 3.252 1.00 0.38 H new ATOM 0 HB3 LEU A 32 -6.929 -1.837 3.306 1.00 0.38 H new ATOM 0 HG LEU A 32 -4.951 -3.256 4.582 1.00 0.93 H new ATOM 0 HD11 LEU A 32 -3.838 -1.697 6.153 1.00 1.42 H new ATOM 0 HD12 LEU A 32 -3.393 -1.332 4.469 1.00 1.42 H new ATOM 0 HD13 LEU A 32 -4.586 -0.317 5.314 1.00 1.42 H new ATOM 0 HD21 LEU A 32 -6.101 -2.596 6.678 1.00 1.58 H new ATOM 0 HD22 LEU A 32 -6.843 -1.214 5.837 1.00 1.58 H new ATOM 0 HD23 LEU A 32 -7.274 -2.877 5.369 1.00 1.58 H new ATOM 534 N PHE A 33 -7.075 -2.688 0.711 1.00 0.35 N ATOM 535 CA PHE A 33 -8.102 -3.437 -0.076 1.00 0.36 C ATOM 536 C PHE A 33 -7.424 -4.385 -1.076 1.00 0.36 C ATOM 537 O PHE A 33 -7.786 -5.540 -1.186 1.00 0.38 O ATOM 538 CB PHE A 33 -8.914 -2.364 -0.813 1.00 0.39 C ATOM 539 CG PHE A 33 -10.374 -2.519 -0.467 1.00 0.72 C ATOM 540 CD1 PHE A 33 -10.882 -1.938 0.701 1.00 1.16 C ATOM 541 CD2 PHE A 33 -11.216 -3.255 -1.308 1.00 1.18 C ATOM 542 CE1 PHE A 33 -12.234 -2.092 1.026 1.00 1.70 C ATOM 543 CE2 PHE A 33 -12.568 -3.410 -0.981 1.00 1.69 C ATOM 544 CZ PHE A 33 -13.075 -2.828 0.185 1.00 1.88 C ATOM 0 H PHE A 33 -7.110 -1.673 0.614 1.00 0.35 H new ATOM 0 HA PHE A 33 -8.735 -4.053 0.563 1.00 0.36 H new ATOM 0 HB2 PHE A 33 -8.565 -1.370 -0.532 1.00 0.39 H new ATOM 0 HB3 PHE A 33 -8.771 -2.459 -1.889 1.00 0.39 H new ATOM 0 HD1 PHE A 33 -10.231 -1.372 1.350 1.00 1.16 H new ATOM 0 HD2 PHE A 33 -10.823 -3.703 -2.209 1.00 1.18 H new ATOM 0 HE1 PHE A 33 -12.628 -1.643 1.926 1.00 1.70 H new ATOM 0 HE2 PHE A 33 -13.219 -3.979 -1.629 1.00 1.69 H new ATOM 0 HZ PHE A 33 -14.118 -2.947 0.437 1.00 1.88 H new ATOM 554 N ILE A 34 -6.441 -3.907 -1.801 1.00 0.34 N ATOM 555 CA ILE A 34 -5.741 -4.785 -2.793 1.00 0.36 C ATOM 556 C ILE A 34 -4.769 -5.748 -2.090 1.00 0.35 C ATOM 557 O ILE A 34 -4.682 -6.913 -2.440 1.00 0.37 O ATOM 558 CB ILE A 34 -4.972 -3.830 -3.723 1.00 0.39 C ATOM 559 CG1 ILE A 34 -5.928 -2.816 -4.378 1.00 0.41 C ATOM 560 CG2 ILE A 34 -4.283 -4.642 -4.820 1.00 0.46 C ATOM 561 CD1 ILE A 34 -7.267 -3.483 -4.702 1.00 0.44 C ATOM 0 H ILE A 34 -6.093 -2.949 -1.749 1.00 0.34 H new ATOM 0 HA ILE A 34 -6.450 -5.404 -3.342 1.00 0.36 H new ATOM 0 HB ILE A 34 -4.235 -3.288 -3.131 1.00 0.39 H new ATOM 0 HG12 ILE A 34 -6.087 -1.971 -3.708 1.00 0.41 H new ATOM 0 HG13 ILE A 34 -5.481 -2.420 -5.290 1.00 0.41 H new ATOM 0 HG21 ILE A 34 -3.737 -3.970 -5.482 1.00 0.46 H new ATOM 0 HG22 ILE A 34 -3.588 -5.349 -4.367 1.00 0.46 H new ATOM 0 HG23 ILE A 34 -5.032 -5.187 -5.394 1.00 0.46 H new ATOM 0 HD11 ILE A 34 -7.934 -2.755 -5.165 1.00 0.44 H new ATOM 0 HD12 ILE A 34 -7.103 -4.313 -5.389 1.00 0.44 H new ATOM 0 HD13 ILE A 34 -7.719 -3.856 -3.783 1.00 0.44 H new ATOM 573 N ASN A 35 -4.047 -5.284 -1.098 1.00 0.34 N ATOM 574 CA ASN A 35 -3.098 -6.178 -0.384 1.00 0.35 C ATOM 575 C ASN A 35 -3.882 -7.183 0.442 1.00 0.33 C ATOM 576 O ASN A 35 -3.610 -8.369 0.416 1.00 0.35 O ATOM 577 CB ASN A 35 -2.253 -5.265 0.518 1.00 0.38 C ATOM 578 CG ASN A 35 -1.202 -4.527 -0.319 1.00 0.42 C ATOM 579 OD1 ASN A 35 -1.114 -3.318 -0.279 1.00 0.45 O ATOM 580 ND2 ASN A 35 -0.390 -5.205 -1.076 1.00 0.53 N ATOM 0 H ASN A 35 -4.078 -4.324 -0.756 1.00 0.34 H new ATOM 0 HA ASN A 35 -2.462 -6.740 -1.068 1.00 0.35 H new ATOM 0 HB2 ASN A 35 -2.896 -4.546 1.026 1.00 0.38 H new ATOM 0 HB3 ASN A 35 -1.764 -5.857 1.292 1.00 0.38 H new ATOM 0 HD21 ASN A 35 0.315 -4.720 -1.631 1.00 0.53 H new ATOM 0 HD22 ASN A 35 -0.458 -6.222 -1.115 1.00 0.53 H new ATOM 587 N PHE A 36 -4.864 -6.720 1.163 1.00 0.31 N ATOM 588 CA PHE A 36 -5.677 -7.660 1.983 1.00 0.31 C ATOM 589 C PHE A 36 -6.356 -8.695 1.080 1.00 0.30 C ATOM 590 O PHE A 36 -6.315 -9.882 1.342 1.00 0.31 O ATOM 591 CB PHE A 36 -6.714 -6.799 2.711 1.00 0.34 C ATOM 592 CG PHE A 36 -7.554 -7.663 3.621 1.00 0.42 C ATOM 593 CD1 PHE A 36 -7.001 -8.192 4.793 1.00 0.56 C ATOM 594 CD2 PHE A 36 -8.886 -7.934 3.291 1.00 0.52 C ATOM 595 CE1 PHE A 36 -7.782 -8.993 5.634 1.00 0.68 C ATOM 596 CE2 PHE A 36 -9.667 -8.735 4.131 1.00 0.65 C ATOM 597 CZ PHE A 36 -9.115 -9.264 5.304 1.00 0.70 C ATOM 0 H PHE A 36 -5.138 -5.739 1.220 1.00 0.31 H new ATOM 0 HA PHE A 36 -5.063 -8.214 2.694 1.00 0.31 H new ATOM 0 HB2 PHE A 36 -6.213 -6.024 3.292 1.00 0.34 H new ATOM 0 HB3 PHE A 36 -7.351 -6.292 1.986 1.00 0.34 H new ATOM 0 HD1 PHE A 36 -5.973 -7.982 5.048 1.00 0.56 H new ATOM 0 HD2 PHE A 36 -9.312 -7.525 2.387 1.00 0.52 H new ATOM 0 HE1 PHE A 36 -7.356 -9.402 6.538 1.00 0.68 H new ATOM 0 HE2 PHE A 36 -10.695 -8.945 3.875 1.00 0.65 H new ATOM 0 HZ PHE A 36 -9.718 -9.881 5.954 1.00 0.70 H new ATOM 607 N ALA A 37 -6.968 -8.248 0.017 1.00 0.29 N ATOM 608 CA ALA A 37 -7.653 -9.191 -0.919 1.00 0.30 C ATOM 609 C ALA A 37 -6.648 -10.181 -1.527 1.00 0.30 C ATOM 610 O ALA A 37 -6.872 -11.379 -1.518 1.00 0.31 O ATOM 611 CB ALA A 37 -8.261 -8.302 -2.008 1.00 0.33 C ATOM 0 H ALA A 37 -7.024 -7.264 -0.247 1.00 0.29 H new ATOM 0 HA ALA A 37 -8.409 -9.790 -0.411 1.00 0.30 H new ATOM 0 HB1 ALA A 37 -8.783 -8.923 -2.736 1.00 0.33 H new ATOM 0 HB2 ALA A 37 -8.965 -7.603 -1.556 1.00 0.33 H new ATOM 0 HB3 ALA A 37 -7.468 -7.746 -2.508 1.00 0.33 H new ATOM 617 N LEU A 38 -5.541 -9.699 -2.046 1.00 0.31 N ATOM 618 CA LEU A 38 -4.534 -10.633 -2.643 1.00 0.33 C ATOM 619 C LEU A 38 -3.953 -11.543 -1.550 1.00 0.31 C ATOM 620 O LEU A 38 -3.754 -12.725 -1.765 1.00 0.32 O ATOM 621 CB LEU A 38 -3.471 -9.733 -3.315 1.00 0.39 C ATOM 622 CG LEU A 38 -2.208 -9.593 -2.451 1.00 0.46 C ATOM 623 CD1 LEU A 38 -1.329 -10.835 -2.609 1.00 0.54 C ATOM 624 CD2 LEU A 38 -1.423 -8.366 -2.913 1.00 0.56 C ATOM 0 H LEU A 38 -5.294 -8.710 -2.081 1.00 0.31 H new ATOM 0 HA LEU A 38 -4.965 -11.306 -3.384 1.00 0.33 H new ATOM 0 HB2 LEU A 38 -3.202 -10.151 -4.285 1.00 0.39 H new ATOM 0 HB3 LEU A 38 -3.895 -8.746 -3.500 1.00 0.39 H new ATOM 0 HG LEU A 38 -2.496 -9.485 -1.405 1.00 0.46 H new ATOM 0 HD11 LEU A 38 -0.435 -10.729 -1.994 1.00 0.54 H new ATOM 0 HD12 LEU A 38 -1.885 -11.717 -2.292 1.00 0.54 H new ATOM 0 HD13 LEU A 38 -1.039 -10.945 -3.654 1.00 0.54 H new ATOM 0 HD21 LEU A 38 -0.525 -8.259 -2.305 1.00 0.56 H new ATOM 0 HD22 LEU A 38 -1.141 -8.487 -3.959 1.00 0.56 H new ATOM 0 HD23 LEU A 38 -2.043 -7.476 -2.805 1.00 0.56 H new ATOM 636 N ILE A 39 -3.719 -11.023 -0.370 1.00 0.31 N ATOM 637 CA ILE A 39 -3.195 -11.893 0.727 1.00 0.32 C ATOM 638 C ILE A 39 -4.288 -12.900 1.105 1.00 0.28 C ATOM 639 O ILE A 39 -4.034 -14.082 1.257 1.00 0.30 O ATOM 640 CB ILE A 39 -2.880 -10.941 1.891 1.00 0.37 C ATOM 641 CG1 ILE A 39 -1.595 -10.160 1.583 1.00 0.43 C ATOM 642 CG2 ILE A 39 -2.691 -11.739 3.186 1.00 0.43 C ATOM 643 CD1 ILE A 39 -0.397 -11.115 1.521 1.00 0.51 C ATOM 0 H ILE A 39 -3.866 -10.045 -0.121 1.00 0.31 H new ATOM 0 HA ILE A 39 -2.306 -12.458 0.447 1.00 0.32 H new ATOM 0 HB ILE A 39 -3.711 -10.247 2.016 1.00 0.37 H new ATOM 0 HG12 ILE A 39 -1.699 -9.634 0.634 1.00 0.43 H new ATOM 0 HG13 ILE A 39 -1.427 -9.404 2.350 1.00 0.43 H new ATOM 0 HG21 ILE A 39 -2.468 -11.056 4.005 1.00 0.43 H new ATOM 0 HG22 ILE A 39 -3.605 -12.289 3.411 1.00 0.43 H new ATOM 0 HG23 ILE A 39 -1.866 -12.440 3.064 1.00 0.43 H new ATOM 0 HD11 ILE A 39 0.508 -10.549 1.302 1.00 0.51 H new ATOM 0 HD12 ILE A 39 -0.285 -11.621 2.480 1.00 0.51 H new ATOM 0 HD13 ILE A 39 -0.561 -11.854 0.737 1.00 0.51 H new ATOM 655 N LEU A 40 -5.509 -12.437 1.226 1.00 0.27 N ATOM 656 CA LEU A 40 -6.639 -13.351 1.563 1.00 0.28 C ATOM 657 C LEU A 40 -6.812 -14.404 0.459 1.00 0.26 C ATOM 658 O LEU A 40 -6.909 -15.588 0.734 1.00 0.28 O ATOM 659 CB LEU A 40 -7.871 -12.444 1.644 1.00 0.33 C ATOM 660 CG LEU A 40 -8.996 -13.167 2.388 1.00 0.58 C ATOM 661 CD1 LEU A 40 -9.350 -12.393 3.657 1.00 1.02 C ATOM 662 CD2 LEU A 40 -10.229 -13.254 1.488 1.00 1.07 C ATOM 0 H LEU A 40 -5.770 -11.458 1.104 1.00 0.27 H new ATOM 0 HA LEU A 40 -6.473 -13.893 2.494 1.00 0.28 H new ATOM 0 HB2 LEU A 40 -7.619 -11.517 2.159 1.00 0.33 H new ATOM 0 HB3 LEU A 40 -8.201 -12.172 0.641 1.00 0.33 H new ATOM 0 HG LEU A 40 -8.666 -14.171 2.654 1.00 0.58 H new ATOM 0 HD11 LEU A 40 -10.151 -12.909 4.186 1.00 1.02 H new ATOM 0 HD12 LEU A 40 -8.473 -12.329 4.301 1.00 1.02 H new ATOM 0 HD13 LEU A 40 -9.679 -11.388 3.391 1.00 1.02 H new ATOM 0 HD21 LEU A 40 -11.030 -13.769 2.018 1.00 1.07 H new ATOM 0 HD22 LEU A 40 -10.557 -12.249 1.222 1.00 1.07 H new ATOM 0 HD23 LEU A 40 -9.980 -13.806 0.582 1.00 1.07 H new ATOM 674 N ILE A 41 -6.841 -13.988 -0.788 1.00 0.25 N ATOM 675 CA ILE A 41 -7.000 -14.979 -1.900 1.00 0.27 C ATOM 676 C ILE A 41 -5.781 -15.916 -1.950 1.00 0.25 C ATOM 677 O ILE A 41 -5.923 -17.113 -2.107 1.00 0.28 O ATOM 678 CB ILE A 41 -7.156 -14.143 -3.187 1.00 0.33 C ATOM 679 CG1 ILE A 41 -8.054 -14.894 -4.171 1.00 0.46 C ATOM 680 CG2 ILE A 41 -5.799 -13.886 -3.850 1.00 0.38 C ATOM 681 CD1 ILE A 41 -8.834 -13.890 -5.021 1.00 0.86 C ATOM 0 H ILE A 41 -6.762 -13.014 -1.080 1.00 0.25 H new ATOM 0 HA ILE A 41 -7.867 -15.625 -1.765 1.00 0.27 H new ATOM 0 HB ILE A 41 -7.599 -13.184 -2.919 1.00 0.33 H new ATOM 0 HG12 ILE A 41 -7.451 -15.537 -4.812 1.00 0.46 H new ATOM 0 HG13 ILE A 41 -8.744 -15.541 -3.629 1.00 0.46 H new ATOM 0 HG21 ILE A 41 -5.942 -13.295 -4.754 1.00 0.38 H new ATOM 0 HG22 ILE A 41 -5.154 -13.343 -3.160 1.00 0.38 H new ATOM 0 HG23 ILE A 41 -5.334 -14.838 -4.109 1.00 0.38 H new ATOM 0 HD11 ILE A 41 -9.474 -14.426 -5.722 1.00 0.86 H new ATOM 0 HD12 ILE A 41 -9.449 -13.265 -4.373 1.00 0.86 H new ATOM 0 HD13 ILE A 41 -8.136 -13.262 -5.574 1.00 0.86 H new ATOM 693 N PHE A 42 -4.591 -15.388 -1.793 1.00 0.25 N ATOM 694 CA PHE A 42 -3.372 -16.257 -1.809 1.00 0.28 C ATOM 695 C PHE A 42 -3.422 -17.250 -0.635 1.00 0.27 C ATOM 696 O PHE A 42 -3.014 -18.391 -0.754 1.00 0.30 O ATOM 697 CB PHE A 42 -2.196 -15.283 -1.657 1.00 0.35 C ATOM 698 CG PHE A 42 -0.918 -16.045 -1.389 1.00 0.41 C ATOM 699 CD1 PHE A 42 -0.305 -16.774 -2.415 1.00 0.52 C ATOM 700 CD2 PHE A 42 -0.347 -16.022 -0.111 1.00 0.51 C ATOM 701 CE1 PHE A 42 0.879 -17.479 -2.163 1.00 0.63 C ATOM 702 CE2 PHE A 42 0.836 -16.726 0.141 1.00 0.63 C ATOM 703 CZ PHE A 42 1.448 -17.455 -0.885 1.00 0.67 C ATOM 0 H PHE A 42 -4.411 -14.394 -1.655 1.00 0.25 H new ATOM 0 HA PHE A 42 -3.288 -16.851 -2.719 1.00 0.28 H new ATOM 0 HB2 PHE A 42 -2.089 -14.686 -2.563 1.00 0.35 H new ATOM 0 HB3 PHE A 42 -2.392 -14.589 -0.840 1.00 0.35 H new ATOM 0 HD1 PHE A 42 -0.745 -16.793 -3.401 1.00 0.52 H new ATOM 0 HD2 PHE A 42 -0.820 -15.460 0.681 1.00 0.51 H new ATOM 0 HE1 PHE A 42 1.352 -18.041 -2.955 1.00 0.63 H new ATOM 0 HE2 PHE A 42 1.277 -16.707 1.127 1.00 0.63 H new ATOM 0 HZ PHE A 42 2.360 -17.999 -0.690 1.00 0.67 H new ATOM 713 N LEU A 43 -3.949 -16.824 0.487 1.00 0.27 N ATOM 714 CA LEU A 43 -4.059 -17.725 1.668 1.00 0.30 C ATOM 715 C LEU A 43 -5.129 -18.770 1.380 1.00 0.28 C ATOM 716 O LEU A 43 -4.903 -19.960 1.504 1.00 0.32 O ATOM 717 CB LEU A 43 -4.477 -16.820 2.833 1.00 0.35 C ATOM 718 CG LEU A 43 -3.231 -16.258 3.520 1.00 0.46 C ATOM 719 CD1 LEU A 43 -3.628 -15.075 4.404 1.00 0.49 C ATOM 720 CD2 LEU A 43 -2.592 -17.346 4.386 1.00 0.67 C ATOM 0 H LEU A 43 -4.310 -15.881 0.633 1.00 0.27 H new ATOM 0 HA LEU A 43 -3.131 -18.249 1.897 1.00 0.30 H new ATOM 0 HB2 LEU A 43 -5.102 -16.005 2.467 1.00 0.35 H new ATOM 0 HB3 LEU A 43 -5.076 -17.384 3.548 1.00 0.35 H new ATOM 0 HG LEU A 43 -2.518 -15.927 2.765 1.00 0.46 H new ATOM 0 HD11 LEU A 43 -2.741 -14.673 4.894 1.00 0.49 H new ATOM 0 HD12 LEU A 43 -4.086 -14.299 3.790 1.00 0.49 H new ATOM 0 HD13 LEU A 43 -4.340 -15.408 5.159 1.00 0.49 H new ATOM 0 HD21 LEU A 43 -1.704 -16.946 4.876 1.00 0.67 H new ATOM 0 HD22 LEU A 43 -3.306 -17.676 5.141 1.00 0.67 H new ATOM 0 HD23 LEU A 43 -2.311 -18.192 3.759 1.00 0.67 H new ATOM 732 N LEU A 44 -6.282 -18.332 0.950 1.00 0.25 N ATOM 733 CA LEU A 44 -7.356 -19.293 0.598 1.00 0.28 C ATOM 734 C LEU A 44 -6.851 -20.197 -0.531 1.00 0.25 C ATOM 735 O LEU A 44 -7.184 -21.365 -0.603 1.00 0.30 O ATOM 736 CB LEU A 44 -8.533 -18.431 0.127 1.00 0.31 C ATOM 737 CG LEU A 44 -9.539 -18.267 1.268 1.00 0.52 C ATOM 738 CD1 LEU A 44 -10.415 -17.041 1.007 1.00 0.68 C ATOM 739 CD2 LEU A 44 -10.421 -19.515 1.351 1.00 0.80 C ATOM 0 H LEU A 44 -6.523 -17.348 0.829 1.00 0.25 H new ATOM 0 HA LEU A 44 -7.651 -19.932 1.430 1.00 0.28 H new ATOM 0 HB2 LEU A 44 -8.174 -17.454 -0.198 1.00 0.31 H new ATOM 0 HB3 LEU A 44 -9.016 -18.896 -0.733 1.00 0.31 H new ATOM 0 HG LEU A 44 -9.003 -18.135 2.208 1.00 0.52 H new ATOM 0 HD11 LEU A 44 -11.131 -16.926 1.821 1.00 0.68 H new ATOM 0 HD12 LEU A 44 -9.788 -16.152 0.947 1.00 0.68 H new ATOM 0 HD13 LEU A 44 -10.952 -17.171 0.067 1.00 0.68 H new ATOM 0 HD21 LEU A 44 -11.138 -19.400 2.163 1.00 0.80 H new ATOM 0 HD22 LEU A 44 -10.956 -19.646 0.410 1.00 0.80 H new ATOM 0 HD23 LEU A 44 -9.798 -20.389 1.538 1.00 0.80 H new ATOM 751 N LEU A 45 -6.029 -19.663 -1.411 1.00 0.22 N ATOM 752 CA LEU A 45 -5.494 -20.495 -2.528 1.00 0.25 C ATOM 753 C LEU A 45 -4.441 -21.475 -2.009 1.00 0.26 C ATOM 754 O LEU A 45 -4.502 -22.662 -2.278 1.00 0.28 O ATOM 755 CB LEU A 45 -4.877 -19.504 -3.516 1.00 0.28 C ATOM 756 CG LEU A 45 -4.524 -20.230 -4.817 1.00 0.41 C ATOM 757 CD1 LEU A 45 -5.038 -19.425 -6.009 1.00 0.67 C ATOM 758 CD2 LEU A 45 -3.005 -20.375 -4.922 1.00 0.61 C ATOM 0 H LEU A 45 -5.711 -18.694 -1.399 1.00 0.22 H new ATOM 0 HA LEU A 45 -6.273 -21.095 -2.998 1.00 0.25 H new ATOM 0 HB2 LEU A 45 -5.577 -18.693 -3.718 1.00 0.28 H new ATOM 0 HB3 LEU A 45 -3.983 -19.054 -3.085 1.00 0.28 H new ATOM 0 HG LEU A 45 -4.988 -21.216 -4.818 1.00 0.41 H new ATOM 0 HD11 LEU A 45 -4.786 -19.943 -6.934 1.00 0.67 H new ATOM 0 HD12 LEU A 45 -6.120 -19.318 -5.936 1.00 0.67 H new ATOM 0 HD13 LEU A 45 -4.575 -18.438 -6.008 1.00 0.67 H new ATOM 0 HD21 LEU A 45 -2.752 -20.892 -5.848 1.00 0.61 H new ATOM 0 HD22 LEU A 45 -2.544 -19.387 -4.920 1.00 0.61 H new ATOM 0 HD23 LEU A 45 -2.635 -20.950 -4.073 1.00 0.61 H new ATOM 770 N ILE A 46 -3.495 -20.998 -1.244 1.00 0.27 N ATOM 771 CA ILE A 46 -2.460 -21.922 -0.690 1.00 0.33 C ATOM 772 C ILE A 46 -3.140 -22.920 0.258 1.00 0.34 C ATOM 773 O ILE A 46 -2.812 -24.091 0.276 1.00 0.37 O ATOM 774 CB ILE A 46 -1.434 -21.029 0.034 1.00 0.41 C ATOM 775 CG1 ILE A 46 -0.111 -21.788 0.168 1.00 0.48 C ATOM 776 CG2 ILE A 46 -1.928 -20.639 1.430 1.00 0.46 C ATOM 777 CD1 ILE A 46 1.057 -20.817 -0.011 1.00 0.79 C ATOM 0 H ILE A 46 -3.393 -20.018 -0.980 1.00 0.27 H new ATOM 0 HA ILE A 46 -1.956 -22.509 -1.458 1.00 0.33 H new ATOM 0 HB ILE A 46 -1.296 -20.120 -0.552 1.00 0.41 H new ATOM 0 HG12 ILE A 46 -0.052 -22.267 1.145 1.00 0.48 H new ATOM 0 HG13 ILE A 46 -0.057 -22.580 -0.579 1.00 0.48 H new ATOM 0 HG21 ILE A 46 -1.183 -20.009 1.917 1.00 0.46 H new ATOM 0 HG22 ILE A 46 -2.866 -20.091 1.344 1.00 0.46 H new ATOM 0 HG23 ILE A 46 -2.086 -21.539 2.024 1.00 0.46 H new ATOM 0 HD11 ILE A 46 1.998 -21.358 0.085 1.00 0.79 H new ATOM 0 HD12 ILE A 46 1.001 -20.358 -0.998 1.00 0.79 H new ATOM 0 HD13 ILE A 46 1.006 -20.041 0.753 1.00 0.79 H new ATOM 789 N ALA A 47 -4.113 -22.467 1.019 1.00 0.34 N ATOM 790 CA ALA A 47 -4.844 -23.386 1.938 1.00 0.39 C ATOM 791 C ALA A 47 -5.578 -24.460 1.122 1.00 0.36 C ATOM 792 O ALA A 47 -5.540 -25.630 1.452 1.00 0.40 O ATOM 793 CB ALA A 47 -5.839 -22.496 2.686 1.00 0.44 C ATOM 0 H ALA A 47 -4.429 -21.497 1.039 1.00 0.34 H new ATOM 0 HA ALA A 47 -4.178 -23.907 2.626 1.00 0.39 H new ATOM 0 HB1 ALA A 47 -6.416 -23.102 3.384 1.00 0.44 H new ATOM 0 HB2 ALA A 47 -5.297 -21.727 3.236 1.00 0.44 H new ATOM 0 HB3 ALA A 47 -6.513 -22.024 1.972 1.00 0.44 H new ATOM 799 N ILE A 48 -6.231 -24.075 0.046 1.00 0.33 N ATOM 800 CA ILE A 48 -6.950 -25.081 -0.796 1.00 0.36 C ATOM 801 C ILE A 48 -5.946 -26.088 -1.373 1.00 0.35 C ATOM 802 O ILE A 48 -6.180 -27.282 -1.364 1.00 0.39 O ATOM 803 CB ILE A 48 -7.622 -24.268 -1.914 1.00 0.38 C ATOM 804 CG1 ILE A 48 -8.916 -23.635 -1.379 1.00 0.44 C ATOM 805 CG2 ILE A 48 -7.958 -25.178 -3.102 1.00 0.47 C ATOM 806 CD1 ILE A 48 -9.946 -24.726 -1.067 1.00 0.55 C ATOM 0 H ILE A 48 -6.295 -23.111 -0.281 1.00 0.33 H new ATOM 0 HA ILE A 48 -7.683 -25.654 -0.228 1.00 0.36 H new ATOM 0 HB ILE A 48 -6.937 -23.488 -2.245 1.00 0.38 H new ATOM 0 HG12 ILE A 48 -8.703 -23.057 -0.480 1.00 0.44 H new ATOM 0 HG13 ILE A 48 -9.322 -22.941 -2.115 1.00 0.44 H new ATOM 0 HG21 ILE A 48 -8.434 -24.590 -3.887 1.00 0.47 H new ATOM 0 HG22 ILE A 48 -7.042 -25.626 -3.488 1.00 0.47 H new ATOM 0 HG23 ILE A 48 -8.637 -25.966 -2.776 1.00 0.47 H new ATOM 0 HD11 ILE A 48 -10.859 -24.267 -0.689 1.00 0.55 H new ATOM 0 HD12 ILE A 48 -10.170 -25.285 -1.975 1.00 0.55 H new ATOM 0 HD13 ILE A 48 -9.542 -25.403 -0.315 1.00 0.55 H new ATOM 818 N ILE A 49 -4.825 -25.613 -1.862 1.00 0.32 N ATOM 819 CA ILE A 49 -3.794 -26.539 -2.433 1.00 0.37 C ATOM 820 C ILE A 49 -3.337 -27.548 -1.374 1.00 0.39 C ATOM 821 O ILE A 49 -3.072 -28.693 -1.678 1.00 0.43 O ATOM 822 CB ILE A 49 -2.634 -25.635 -2.858 1.00 0.40 C ATOM 823 CG1 ILE A 49 -3.054 -24.779 -4.062 1.00 0.43 C ATOM 824 CG2 ILE A 49 -1.421 -26.488 -3.245 1.00 0.49 C ATOM 825 CD1 ILE A 49 -3.402 -25.678 -5.253 1.00 0.52 C ATOM 0 H ILE A 49 -4.579 -24.624 -1.891 1.00 0.32 H new ATOM 0 HA ILE A 49 -4.182 -27.119 -3.270 1.00 0.37 H new ATOM 0 HB ILE A 49 -2.370 -24.986 -2.023 1.00 0.40 H new ATOM 0 HG12 ILE A 49 -3.914 -24.163 -3.798 1.00 0.43 H new ATOM 0 HG13 ILE A 49 -2.247 -24.099 -4.334 1.00 0.43 H new ATOM 0 HG21 ILE A 49 -0.600 -25.837 -3.546 1.00 0.49 H new ATOM 0 HG22 ILE A 49 -1.112 -27.090 -2.391 1.00 0.49 H new ATOM 0 HG23 ILE A 49 -1.687 -27.144 -4.074 1.00 0.49 H new ATOM 0 HD11 ILE A 49 -3.698 -25.060 -6.101 1.00 0.52 H new ATOM 0 HD12 ILE A 49 -2.531 -26.274 -5.525 1.00 0.52 H new ATOM 0 HD13 ILE A 49 -4.224 -26.340 -4.981 1.00 0.52 H new