USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 397 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 8 CYS SG : rot 139:sc= 1.13 USER MOD Set 1.2: A 15 TYR OH : rot 166:sc= -2.57! USER MOD Set 1.3: A 21 CYS SG : rot 42:sc= 0.841 USER MOD Set 2.1: A 16 CYS SG : rot 144:sc= 1.04 USER MOD Set 2.2: A 32 CYS SG : rot -170:sc= 0.894 USER MOD Set 2.3: A 34 CYS SG : rot -121:sc= 0.718 USER MOD Set 2.4: A 38 TYR OH : rot -118:sc= 0.201 USER MOD Set 2.5: A 43 CYS SG : rot 157:sc= 0.0673 USER MOD Single : A 1 ARG N :NH3+ -177:sc= 0 (180deg=-0.00989) USER MOD Single : A 2 LYS NZ :NH3+ 144:sc= -0.288 (180deg=-1.56!) USER MOD Single : A 4 HIS : no HD1:sc= -0.024 X(o=-0.024,f=-0.29) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= -0.201 (180deg=-0.818) USER MOD Single : A 11 GLN : amide:sc= -0.219 K(o=-0.22,f=-3!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= -0.107 (180deg=-0.142) USER MOD Single : A 28 GLN : amide:sc= -0.0454 X(o=-0.045,f=0) USER MOD Single : A 29 THR OG1 : rot 94:sc= 1.05 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.087 14.741 -13.704 1.00 0.00 N ATOM 2 CA ARG A 1 -2.895 15.175 -14.489 1.00 0.00 C ATOM 3 C ARG A 1 -1.618 14.963 -13.672 1.00 0.00 C ATOM 4 O ARG A 1 -0.619 14.489 -14.176 1.00 0.00 O ATOM 5 CB ARG A 1 -3.119 16.663 -14.758 1.00 0.00 C ATOM 6 CG ARG A 1 -3.281 16.893 -16.262 1.00 0.00 C ATOM 7 CD ARG A 1 -4.215 18.081 -16.501 1.00 0.00 C ATOM 8 NE ARG A 1 -4.827 17.827 -17.835 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.073 17.761 -18.897 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.059 18.572 -19.030 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.332 16.884 -19.828 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.942 14.842 -14.287 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.975 13.746 -13.424 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.176 15.332 -12.853 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.779 14.607 -15.412 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.007 17.009 -14.229 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.277 17.242 -14.380 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.309 17.084 -16.718 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.685 15.998 -16.736 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.976 18.147 -15.724 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.666 19.023 -16.491 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.836 17.705 -17.918 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.856 19.258 -18.303 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.470 18.520 -19.861 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.124 16.250 -19.725 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.742 16.833 -20.659 1.00 0.00 H new ATOM 27 N LYS A 2 -1.641 15.310 -12.414 1.00 0.00 N ATOM 28 CA LYS A 2 -0.427 15.127 -11.567 1.00 0.00 C ATOM 29 C LYS A 2 -0.692 14.084 -10.478 1.00 0.00 C ATOM 30 O LYS A 2 0.073 13.159 -10.292 1.00 0.00 O ATOM 31 CB LYS A 2 -0.167 16.499 -10.946 1.00 0.00 C ATOM 32 CG LYS A 2 0.726 17.320 -11.877 1.00 0.00 C ATOM 33 CD LYS A 2 2.069 17.585 -11.194 1.00 0.00 C ATOM 34 CE LYS A 2 2.926 16.318 -11.240 1.00 0.00 C ATOM 35 NZ LYS A 2 3.213 16.100 -12.686 1.00 0.00 N ATOM 0 H LYS A 2 -2.447 15.712 -11.936 1.00 0.00 H new ATOM 0 HA LYS A 2 0.428 14.772 -12.142 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.110 17.019 -10.778 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.311 16.385 -9.973 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.882 16.785 -12.814 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.240 18.263 -12.126 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.587 18.405 -11.692 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.909 17.891 -10.160 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.846 16.443 -10.669 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.397 15.468 -10.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.175 15.721 -12.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.528 15.423 -13.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.137 17.004 -13.195 1.00 0.00 H new ATOM 49 N GLY A 3 -1.770 14.226 -9.756 1.00 0.00 N ATOM 50 CA GLY A 3 -2.081 13.243 -8.680 1.00 0.00 C ATOM 51 C GLY A 3 -1.370 13.654 -7.390 1.00 0.00 C ATOM 52 O GLY A 3 -1.862 14.464 -6.630 1.00 0.00 O ATOM 0 H GLY A 3 -2.448 14.980 -9.865 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.158 13.197 -8.515 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.762 12.245 -8.981 1.00 0.00 H new ATOM 56 N HIS A 4 -0.216 13.101 -7.136 1.00 0.00 N ATOM 57 CA HIS A 4 0.526 13.461 -5.893 1.00 0.00 C ATOM 58 C HIS A 4 -0.350 13.215 -4.662 1.00 0.00 C ATOM 59 O HIS A 4 -1.119 14.063 -4.255 1.00 0.00 O ATOM 60 CB HIS A 4 0.842 14.951 -6.038 1.00 0.00 C ATOM 61 CG HIS A 4 2.147 15.117 -6.767 1.00 0.00 C ATOM 62 ND1 HIS A 4 2.637 14.153 -7.633 1.00 0.00 N ATOM 63 CD2 HIS A 4 3.074 16.130 -6.769 1.00 0.00 C ATOM 64 CE1 HIS A 4 3.811 14.600 -8.115 1.00 0.00 C ATOM 65 NE2 HIS A 4 4.125 15.800 -7.621 1.00 0.00 N ATOM 0 H HIS A 4 0.246 12.416 -7.734 1.00 0.00 H new ATOM 0 HA HIS A 4 1.428 12.863 -5.764 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.042 15.452 -6.583 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.900 15.419 -5.055 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.999 17.043 -6.197 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.425 14.054 -8.816 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.956 16.356 -7.824 1.00 0.00 H new ATOM 73 N PHE A 5 -0.239 12.059 -4.066 1.00 0.00 N ATOM 74 CA PHE A 5 -1.066 11.759 -2.861 1.00 0.00 C ATOM 75 C PHE A 5 -0.166 11.564 -1.638 1.00 0.00 C ATOM 76 O PHE A 5 0.911 12.117 -1.553 1.00 0.00 O ATOM 77 CB PHE A 5 -1.801 10.461 -3.196 1.00 0.00 C ATOM 78 CG PHE A 5 -2.470 10.594 -4.544 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.514 11.509 -4.720 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.046 9.801 -5.617 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.134 11.633 -5.968 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.667 9.923 -6.866 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.711 10.839 -7.042 1.00 0.00 C ATOM 0 H PHE A 5 0.388 11.310 -4.360 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.756 12.568 -2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.100 9.626 -3.207 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.544 10.243 -2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.841 12.120 -3.892 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.240 9.095 -5.481 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.939 12.341 -6.103 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.341 9.311 -7.694 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.190 10.934 -8.005 1.00 0.00 H new ATOM 93 N SER A 6 -0.601 10.778 -0.691 1.00 0.00 N ATOM 94 CA SER A 6 0.230 10.547 0.525 1.00 0.00 C ATOM 95 C SER A 6 0.469 9.048 0.725 1.00 0.00 C ATOM 96 O SER A 6 -0.458 8.264 0.785 1.00 0.00 O ATOM 97 CB SER A 6 -0.591 11.117 1.681 1.00 0.00 C ATOM 98 OG SER A 6 -1.015 12.433 1.351 1.00 0.00 O ATOM 0 H SER A 6 -1.495 10.286 -0.707 1.00 0.00 H new ATOM 0 HA SER A 6 1.210 11.018 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.455 10.482 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.006 11.133 2.593 1.00 0.00 H new ATOM 0 HG SER A 6 -1.543 12.801 2.090 1.00 0.00 H new ATOM 104 N ARG A 7 1.707 8.644 0.826 1.00 0.00 N ATOM 105 CA ARG A 7 2.005 7.195 1.020 1.00 0.00 C ATOM 106 C ARG A 7 1.875 6.821 2.498 1.00 0.00 C ATOM 107 O ARG A 7 2.581 7.335 3.343 1.00 0.00 O ATOM 108 CB ARG A 7 3.449 7.023 0.549 1.00 0.00 C ATOM 109 CG ARG A 7 3.481 6.927 -0.978 1.00 0.00 C ATOM 110 CD ARG A 7 3.808 5.491 -1.393 1.00 0.00 C ATOM 111 NE ARG A 7 3.021 5.262 -2.636 1.00 0.00 N ATOM 112 CZ ARG A 7 3.521 5.591 -3.795 1.00 0.00 C ATOM 113 NH1 ARG A 7 4.531 4.925 -4.283 1.00 0.00 N ATOM 114 NH2 ARG A 7 3.011 6.586 -4.466 1.00 0.00 N ATOM 0 H ARG A 7 2.524 9.253 0.783 1.00 0.00 H new ATOM 0 HA ARG A 7 1.316 6.554 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.054 7.865 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.882 6.125 0.989 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.518 7.226 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.227 7.612 -1.380 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.876 5.365 -1.573 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.530 4.782 -0.613 1.00 0.00 H new ATOM 0 HE ARG A 7 2.091 4.848 -2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.930 4.147 -3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.922 5.183 -5.189 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.221 7.107 -4.085 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.402 6.843 -5.372 1.00 0.00 H new ATOM 128 N CYS A 8 0.979 5.927 2.818 1.00 0.00 N ATOM 129 CA CYS A 8 0.808 5.521 4.241 1.00 0.00 C ATOM 130 C CYS A 8 2.091 4.862 4.757 1.00 0.00 C ATOM 131 O CYS A 8 2.569 3.904 4.183 1.00 0.00 O ATOM 132 CB CYS A 8 -0.343 4.515 4.230 1.00 0.00 C ATOM 133 SG CYS A 8 -1.662 5.094 5.326 1.00 0.00 S ATOM 0 H CYS A 8 0.359 5.461 2.156 1.00 0.00 H new ATOM 0 HA CYS A 8 0.600 6.370 4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.725 4.394 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.012 3.537 4.555 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.816 4.877 4.768 1.00 0.00 H new ATOM 138 N PRO A 9 2.608 5.400 5.829 1.00 0.00 N ATOM 139 CA PRO A 9 3.851 4.856 6.429 1.00 0.00 C ATOM 140 C PRO A 9 3.569 3.514 7.111 1.00 0.00 C ATOM 141 O PRO A 9 2.440 3.188 7.418 1.00 0.00 O ATOM 142 CB PRO A 9 4.248 5.916 7.453 1.00 0.00 C ATOM 143 CG PRO A 9 2.973 6.617 7.797 1.00 0.00 C ATOM 144 CD PRO A 9 2.091 6.553 6.577 1.00 0.00 C ATOM 0 HA PRO A 9 4.635 4.666 5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.700 5.463 8.335 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.981 6.609 7.040 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.488 6.140 8.649 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.166 7.652 8.079 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.044 6.417 6.847 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.152 7.470 5.991 1.00 0.00 H new ATOM 152 N LYS A 10 4.588 2.734 7.348 1.00 0.00 N ATOM 153 CA LYS A 10 4.377 1.414 8.008 1.00 0.00 C ATOM 154 C LYS A 10 3.558 1.591 9.290 1.00 0.00 C ATOM 155 O LYS A 10 2.907 0.676 9.755 1.00 0.00 O ATOM 156 CB LYS A 10 5.781 0.904 8.335 1.00 0.00 C ATOM 157 CG LYS A 10 6.017 -0.432 7.629 1.00 0.00 C ATOM 158 CD LYS A 10 7.512 -0.608 7.354 1.00 0.00 C ATOM 159 CE LYS A 10 8.202 -1.153 8.605 1.00 0.00 C ATOM 160 NZ LYS A 10 8.667 0.053 9.344 1.00 0.00 N ATOM 0 H LYS A 10 5.556 2.953 7.114 1.00 0.00 H new ATOM 0 HA LYS A 10 3.829 0.717 7.373 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.527 1.632 8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.893 0.783 9.412 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.651 -1.252 8.248 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.458 -0.465 6.694 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.660 -1.291 6.518 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.955 0.346 7.069 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.514 -1.745 9.209 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.037 -1.803 8.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.487 -0.196 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.940 0.792 8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.899 0.406 9.950 1.00 0.00 H new ATOM 174 N GLN A 11 3.586 2.762 9.866 1.00 0.00 N ATOM 175 CA GLN A 11 2.811 2.997 11.118 1.00 0.00 C ATOM 176 C GLN A 11 1.318 2.766 10.870 1.00 0.00 C ATOM 177 O GLN A 11 0.642 2.126 11.650 1.00 0.00 O ATOM 178 CB GLN A 11 3.073 4.461 11.474 1.00 0.00 C ATOM 179 CG GLN A 11 3.411 4.572 12.963 1.00 0.00 C ATOM 180 CD GLN A 11 3.033 5.966 13.469 1.00 0.00 C ATOM 181 OE1 GLN A 11 2.385 6.722 12.773 1.00 0.00 O ATOM 182 NE2 GLN A 11 3.412 6.339 14.660 1.00 0.00 N ATOM 0 H GLN A 11 4.112 3.566 9.524 1.00 0.00 H new ATOM 0 HA GLN A 11 3.107 2.320 11.920 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.895 4.851 10.874 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.195 5.065 11.243 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.873 3.810 13.527 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.475 4.392 13.120 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.956 5.704 15.244 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.164 7.266 15.007 1.00 0.00 H new ATOM 191 N TYR A 12 0.797 3.285 9.792 1.00 0.00 N ATOM 192 CA TYR A 12 -0.653 3.098 9.498 1.00 0.00 C ATOM 193 C TYR A 12 -0.860 1.889 8.581 1.00 0.00 C ATOM 194 O TYR A 12 -1.937 1.667 8.064 1.00 0.00 O ATOM 195 CB TYR A 12 -1.085 4.385 8.796 1.00 0.00 C ATOM 196 CG TYR A 12 -1.414 5.437 9.829 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.583 5.327 10.591 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.549 6.519 10.026 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.886 6.301 11.550 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.852 7.493 10.985 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.021 7.383 11.747 1.00 0.00 C ATOM 202 OH TYR A 12 -2.320 8.343 12.693 1.00 0.00 O ATOM 0 H TYR A 12 1.313 3.831 9.102 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.234 2.911 10.401 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.289 4.740 8.141 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.954 4.194 8.166 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.251 4.492 10.439 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.353 6.603 9.438 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.788 6.217 12.138 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.184 8.328 11.137 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.615 9.024 12.702 1.00 0.00 H new ATOM 212 N LYS A 13 0.162 1.105 8.375 1.00 0.00 N ATOM 213 CA LYS A 13 0.018 -0.088 7.491 1.00 0.00 C ATOM 214 C LYS A 13 -0.534 -1.271 8.289 1.00 0.00 C ATOM 215 O LYS A 13 -0.045 -2.380 8.191 1.00 0.00 O ATOM 216 CB LYS A 13 1.433 -0.391 6.999 1.00 0.00 C ATOM 217 CG LYS A 13 1.728 0.433 5.745 1.00 0.00 C ATOM 218 CD LYS A 13 3.005 -0.086 5.083 1.00 0.00 C ATOM 219 CE LYS A 13 3.652 1.035 4.269 1.00 0.00 C ATOM 220 NZ LYS A 13 4.657 0.352 3.410 1.00 0.00 N ATOM 0 H LYS A 13 1.089 1.238 8.779 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.671 0.091 6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.158 -0.157 7.779 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.533 -1.454 6.780 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.892 0.367 5.049 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.843 1.485 6.007 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.700 -0.446 5.842 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.773 -0.932 4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.913 1.564 3.668 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.123 1.773 4.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.145 1.056 2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.351 -0.138 4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.178 -0.340 2.799 1.00 0.00 H new ATOM 234 N HIS A 14 -1.558 -1.054 9.066 1.00 0.00 N ATOM 235 CA HIS A 14 -2.126 -2.176 9.864 1.00 0.00 C ATOM 236 C HIS A 14 -3.142 -2.936 9.018 1.00 0.00 C ATOM 237 O HIS A 14 -3.531 -4.041 9.338 1.00 0.00 O ATOM 238 CB HIS A 14 -2.807 -1.511 11.061 1.00 0.00 C ATOM 239 CG HIS A 14 -1.833 -1.416 12.203 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.557 -0.897 12.047 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.934 -1.769 13.526 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.052 -0.951 13.245 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.742 -1.474 14.182 1.00 0.00 N ATOM 0 H HIS A 14 -2.024 -0.154 9.183 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.368 -2.892 10.183 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.160 -0.517 10.786 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.682 -2.088 11.362 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.806 -2.209 13.988 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.061 -0.612 13.427 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.523 -1.625 15.167 1.00 0.00 H new ATOM 251 N TYR A 15 -3.550 -2.364 7.922 1.00 0.00 N ATOM 252 CA TYR A 15 -4.512 -3.075 7.037 1.00 0.00 C ATOM 253 C TYR A 15 -3.731 -3.900 6.008 1.00 0.00 C ATOM 254 O TYR A 15 -4.298 -4.649 5.238 1.00 0.00 O ATOM 255 CB TYR A 15 -5.356 -1.989 6.355 1.00 0.00 C ATOM 256 CG TYR A 15 -4.474 -0.863 5.869 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.678 -1.039 4.734 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.457 0.358 6.556 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.862 0.005 4.282 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.641 1.403 6.105 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.842 1.226 4.968 1.00 0.00 C ATOM 262 OH TYR A 15 -2.039 2.256 4.524 1.00 0.00 O ATOM 0 H TYR A 15 -3.261 -1.440 7.601 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.155 -3.761 7.589 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.903 -2.419 5.516 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.097 -1.603 7.055 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.692 -1.981 4.205 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.073 0.493 7.433 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.248 -0.131 3.404 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.628 2.345 6.633 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.300 3.089 4.969 1.00 0.00 H new ATOM 272 N CYS A 16 -2.424 -3.774 5.997 1.00 0.00 N ATOM 273 CA CYS A 16 -1.606 -4.560 5.026 1.00 0.00 C ATOM 274 C CYS A 16 -0.178 -4.729 5.547 1.00 0.00 C ATOM 275 O CYS A 16 0.451 -3.784 5.983 1.00 0.00 O ATOM 276 CB CYS A 16 -1.606 -3.738 3.738 1.00 0.00 C ATOM 277 SG CYS A 16 -2.745 -4.489 2.550 1.00 0.00 S ATOM 0 H CYS A 16 -1.893 -3.163 6.617 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.011 -5.560 4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.906 -2.711 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.600 -3.697 3.319 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.338 -3.555 1.867 1.00 0.00 H new ATOM 282 N ILE A 17 0.343 -5.925 5.502 1.00 0.00 N ATOM 283 CA ILE A 17 1.733 -6.153 5.992 1.00 0.00 C ATOM 284 C ILE A 17 2.746 -5.732 4.921 1.00 0.00 C ATOM 285 O ILE A 17 3.421 -4.731 5.053 1.00 0.00 O ATOM 286 CB ILE A 17 1.820 -7.657 6.252 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.788 -8.053 7.311 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.222 -8.007 6.753 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.189 -7.463 8.665 1.00 0.00 C ATOM 0 H ILE A 17 -0.133 -6.754 5.147 1.00 0.00 H new ATOM 0 HA ILE A 17 1.957 -5.572 6.887 1.00 0.00 H new ATOM 0 HB ILE A 17 1.618 -8.197 5.327 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.200 -7.692 7.024 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.722 -9.139 7.381 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.285 -9.079 6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.958 -7.725 6.000 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.423 -7.466 7.678 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.453 -7.746 9.418 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.168 -7.846 8.953 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.232 -6.376 8.590 1.00 0.00 H new ATOM 301 N LYS A 18 2.858 -6.488 3.860 1.00 0.00 N ATOM 302 CA LYS A 18 3.829 -6.125 2.786 1.00 0.00 C ATOM 303 C LYS A 18 3.099 -5.476 1.607 1.00 0.00 C ATOM 304 O LYS A 18 3.001 -6.043 0.536 1.00 0.00 O ATOM 305 CB LYS A 18 4.471 -7.448 2.360 1.00 0.00 C ATOM 306 CG LYS A 18 3.428 -8.332 1.674 1.00 0.00 C ATOM 307 CD LYS A 18 3.809 -9.803 1.856 1.00 0.00 C ATOM 308 CE LYS A 18 5.202 -10.049 1.272 1.00 0.00 C ATOM 309 NZ LYS A 18 6.043 -10.449 2.436 1.00 0.00 N ATOM 0 H LYS A 18 2.321 -7.338 3.691 1.00 0.00 H new ATOM 0 HA LYS A 18 4.573 -5.407 3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.303 -7.258 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.880 -7.961 3.230 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.441 -8.145 2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.370 -8.089 0.613 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.796 -10.064 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.078 -10.442 1.361 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.180 -10.832 0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.593 -9.152 0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.969 -10.781 2.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.177 -9.632 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.571 -11.214 2.959 1.00 0.00 H new ATOM 323 N GLY A 19 2.588 -4.290 1.792 1.00 0.00 N ATOM 324 CA GLY A 19 1.867 -3.609 0.681 1.00 0.00 C ATOM 325 C GLY A 19 1.906 -2.096 0.893 1.00 0.00 C ATOM 326 O GLY A 19 2.118 -1.617 1.990 1.00 0.00 O ATOM 0 H GLY A 19 2.639 -3.764 2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.326 -3.864 -0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.834 -3.954 0.640 1.00 0.00 H new ATOM 330 N ARG A 20 1.702 -1.337 -0.149 1.00 0.00 N ATOM 331 CA ARG A 20 1.723 0.148 -0.010 1.00 0.00 C ATOM 332 C ARG A 20 0.311 0.710 -0.196 1.00 0.00 C ATOM 333 O ARG A 20 -0.444 0.252 -1.030 1.00 0.00 O ATOM 334 CB ARG A 20 2.649 0.636 -1.126 1.00 0.00 C ATOM 335 CG ARG A 20 3.950 -0.168 -1.098 1.00 0.00 C ATOM 336 CD ARG A 20 4.010 -1.088 -2.320 1.00 0.00 C ATOM 337 NE ARG A 20 5.452 -1.138 -2.692 1.00 0.00 N ATOM 338 CZ ARG A 20 5.925 -0.315 -3.588 1.00 0.00 C ATOM 339 NH1 ARG A 20 5.332 -0.198 -4.744 1.00 0.00 N ATOM 340 NH2 ARG A 20 6.990 0.390 -3.328 1.00 0.00 N ATOM 0 H ARG A 20 1.521 -1.681 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 20 2.068 0.470 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.160 0.523 -2.094 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.862 1.697 -0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.806 0.506 -1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.006 -0.758 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.628 -2.082 -2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.404 -0.698 -3.138 1.00 0.00 H new ATOM 0 HE ARG A 20 6.070 -1.816 -2.246 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.499 -0.750 -4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.702 0.445 -5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.454 0.299 -2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.359 1.033 -4.028 1.00 0.00 H new ATOM 354 N CYS A 21 -0.056 1.695 0.578 1.00 0.00 N ATOM 355 CA CYS A 21 -1.424 2.277 0.444 1.00 0.00 C ATOM 356 C CYS A 21 -1.345 3.740 0.000 1.00 0.00 C ATOM 357 O CYS A 21 -0.526 4.502 0.474 1.00 0.00 O ATOM 358 CB CYS A 21 -2.034 2.174 1.843 1.00 0.00 C ATOM 359 SG CYS A 21 -3.538 3.178 1.927 1.00 0.00 S ATOM 0 H CYS A 21 0.530 2.122 1.296 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.020 1.755 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.266 1.134 2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.316 2.514 2.589 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.225 3.023 0.834 1.00 0.00 H new ATOM 364 N ARG A 22 -2.199 4.140 -0.902 1.00 0.00 N ATOM 365 CA ARG A 22 -2.186 5.555 -1.373 1.00 0.00 C ATOM 366 C ARG A 22 -3.434 6.284 -0.866 1.00 0.00 C ATOM 367 O ARG A 22 -4.523 6.096 -1.373 1.00 0.00 O ATOM 368 CB ARG A 22 -2.194 5.468 -2.900 1.00 0.00 C ATOM 369 CG ARG A 22 -1.025 4.600 -3.370 1.00 0.00 C ATOM 370 CD ARG A 22 -1.297 4.100 -4.790 1.00 0.00 C ATOM 371 NE ARG A 22 -0.371 4.881 -5.656 1.00 0.00 N ATOM 372 CZ ARG A 22 -0.743 5.236 -6.856 1.00 0.00 C ATOM 373 NH1 ARG A 22 -1.696 4.583 -7.464 1.00 0.00 N ATOM 374 NH2 ARG A 22 -0.163 6.244 -7.447 1.00 0.00 N ATOM 0 H ARG A 22 -2.907 3.547 -1.334 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.321 6.108 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.137 5.044 -3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.116 6.466 -3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.099 5.175 -3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.892 3.755 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.109 3.030 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.336 4.264 -5.074 1.00 0.00 H new ATOM 0 HE ARG A 22 0.554 5.139 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.150 3.795 -7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.987 4.860 -8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.581 6.755 -6.972 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.454 6.521 -8.385 1.00 0.00 H new ATOM 388 N PHE A 23 -3.286 7.109 0.134 1.00 0.00 N ATOM 389 CA PHE A 23 -4.466 7.843 0.676 1.00 0.00 C ATOM 390 C PHE A 23 -4.574 9.229 0.032 1.00 0.00 C ATOM 391 O PHE A 23 -3.742 10.088 0.243 1.00 0.00 O ATOM 392 CB PHE A 23 -4.196 7.967 2.177 1.00 0.00 C ATOM 393 CG PHE A 23 -5.507 8.086 2.919 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.393 9.125 2.610 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.834 7.159 3.917 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.607 9.238 3.299 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.049 7.273 4.605 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.934 8.312 4.295 1.00 0.00 C ATOM 0 H PHE A 23 -2.400 7.307 0.599 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.404 7.327 0.470 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.644 7.096 2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.574 8.840 2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.140 9.839 1.840 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.150 6.358 4.156 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.290 10.040 3.061 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.303 6.559 5.375 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.871 8.399 4.826 1.00 0.00 H new ATOM 408 N VAL A 24 -5.598 9.453 -0.748 1.00 0.00 N ATOM 409 CA VAL A 24 -5.759 10.786 -1.400 1.00 0.00 C ATOM 410 C VAL A 24 -6.493 11.744 -0.456 1.00 0.00 C ATOM 411 O VAL A 24 -7.603 11.480 -0.030 1.00 0.00 O ATOM 412 CB VAL A 24 -6.597 10.524 -2.650 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.546 11.747 -3.567 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.036 9.308 -3.392 1.00 0.00 C ATOM 0 H VAL A 24 -6.328 8.773 -0.962 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.801 11.244 -1.644 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.630 10.331 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.144 11.559 -4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.944 12.614 -3.040 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.514 11.941 -3.857 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.633 9.119 -4.284 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.003 9.503 -3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.072 8.435 -2.740 1.00 0.00 H new ATOM 424 N VAL A 25 -5.876 12.848 -0.124 1.00 0.00 N ATOM 425 CA VAL A 25 -6.527 13.826 0.798 1.00 0.00 C ATOM 426 C VAL A 25 -7.630 14.599 0.069 1.00 0.00 C ATOM 427 O VAL A 25 -8.788 14.518 0.427 1.00 0.00 O ATOM 428 CB VAL A 25 -5.406 14.770 1.229 1.00 0.00 C ATOM 429 CG1 VAL A 25 -5.908 15.683 2.348 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.218 13.948 1.736 1.00 0.00 C ATOM 0 H VAL A 25 -4.948 13.115 -0.452 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.999 13.335 1.649 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.094 15.377 0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.108 16.356 2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.755 16.267 1.989 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.219 15.078 3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.416 14.619 2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.531 13.342 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.860 13.297 0.939 1.00 0.00 H new ATOM 440 N ALA A 26 -7.281 15.349 -0.945 1.00 0.00 N ATOM 441 CA ALA A 26 -8.318 16.123 -1.692 1.00 0.00 C ATOM 442 C ALA A 26 -9.564 15.258 -1.878 1.00 0.00 C ATOM 443 O ALA A 26 -10.605 15.518 -1.309 1.00 0.00 O ATOM 444 CB ALA A 26 -7.679 16.448 -3.042 1.00 0.00 C ATOM 0 H ALA A 26 -6.326 15.459 -1.287 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.626 17.028 -1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.382 17.018 -3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.775 17.037 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.423 15.521 -3.556 1.00 0.00 H new ATOM 450 N GLU A 27 -9.456 14.215 -2.652 1.00 0.00 N ATOM 451 CA GLU A 27 -10.624 13.314 -2.853 1.00 0.00 C ATOM 452 C GLU A 27 -10.487 12.110 -1.920 1.00 0.00 C ATOM 453 O GLU A 27 -9.859 11.128 -2.259 1.00 0.00 O ATOM 454 CB GLU A 27 -10.554 12.878 -4.318 1.00 0.00 C ATOM 455 CG GLU A 27 -11.035 14.020 -5.215 1.00 0.00 C ATOM 456 CD GLU A 27 -10.587 13.764 -6.654 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.389 13.691 -6.876 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.447 13.647 -7.510 1.00 0.00 O ATOM 0 H GLU A 27 -8.609 13.948 -3.154 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.576 13.797 -2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.532 12.603 -4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.171 11.994 -4.475 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.121 14.099 -5.170 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.632 14.969 -4.861 1.00 0.00 H new ATOM 465 N GLN A 28 -11.056 12.196 -0.743 1.00 0.00 N ATOM 466 CA GLN A 28 -10.958 11.073 0.240 1.00 0.00 C ATOM 467 C GLN A 28 -10.935 9.720 -0.474 1.00 0.00 C ATOM 468 O GLN A 28 -11.963 9.137 -0.754 1.00 0.00 O ATOM 469 CB GLN A 28 -12.212 11.198 1.105 1.00 0.00 C ATOM 470 CG GLN A 28 -11.953 12.194 2.238 1.00 0.00 C ATOM 471 CD GLN A 28 -12.389 11.580 3.569 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.267 12.097 4.231 1.00 0.00 O ATOM 473 NE2 GLN A 28 -11.809 10.491 3.993 1.00 0.00 N ATOM 0 H GLN A 28 -11.589 13.003 -0.419 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.041 11.127 0.827 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.054 11.532 0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.482 10.225 1.516 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.895 12.452 2.274 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.501 13.119 2.056 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.072 10.056 3.438 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.093 10.074 4.880 1.00 0.00 H new ATOM 482 N THR A 29 -9.767 9.219 -0.773 1.00 0.00 N ATOM 483 CA THR A 29 -9.683 7.904 -1.472 1.00 0.00 C ATOM 484 C THR A 29 -8.574 7.042 -0.861 1.00 0.00 C ATOM 485 O THR A 29 -7.484 6.965 -1.392 1.00 0.00 O ATOM 486 CB THR A 29 -9.359 8.245 -2.927 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.396 9.055 -3.463 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.241 6.956 -3.742 1.00 0.00 C ATOM 0 H THR A 29 -8.871 9.661 -0.565 1.00 0.00 H new ATOM 0 HA THR A 29 -10.608 7.334 -1.384 1.00 0.00 H new ATOM 0 HB THR A 29 -8.414 8.787 -2.972 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.159 10.000 -3.361 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.010 7.201 -4.779 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.445 6.336 -3.330 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.184 6.411 -3.699 1.00 0.00 H new ATOM 496 N PRO A 30 -8.899 6.416 0.236 1.00 0.00 N ATOM 497 CA PRO A 30 -7.927 5.538 0.931 1.00 0.00 C ATOM 498 C PRO A 30 -7.761 4.225 0.160 1.00 0.00 C ATOM 499 O PRO A 30 -8.383 3.229 0.472 1.00 0.00 O ATOM 500 CB PRO A 30 -8.577 5.290 2.289 1.00 0.00 C ATOM 501 CG PRO A 30 -10.043 5.485 2.060 1.00 0.00 C ATOM 502 CD PRO A 30 -10.191 6.470 0.929 1.00 0.00 C ATOM 0 HA PRO A 30 -6.932 5.975 1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.365 4.284 2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.199 5.984 3.040 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.523 4.538 1.811 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.527 5.860 2.962 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.011 6.195 0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.403 7.473 1.299 1.00 0.00 H new ATOM 510 N SER A 31 -6.932 4.217 -0.847 1.00 0.00 N ATOM 511 CA SER A 31 -6.737 2.968 -1.639 1.00 0.00 C ATOM 512 C SER A 31 -5.600 2.133 -1.044 1.00 0.00 C ATOM 513 O SER A 31 -4.630 2.657 -0.534 1.00 0.00 O ATOM 514 CB SER A 31 -6.373 3.444 -3.044 1.00 0.00 C ATOM 515 OG SER A 31 -6.217 2.316 -3.895 1.00 0.00 O ATOM 0 H SER A 31 -6.382 5.019 -1.156 1.00 0.00 H new ATOM 0 HA SER A 31 -7.626 2.337 -1.639 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.152 4.101 -3.431 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.451 4.024 -3.017 1.00 0.00 H new ATOM 0 HG SER A 31 -5.985 2.617 -4.798 1.00 0.00 H new ATOM 521 N CYS A 32 -5.712 0.834 -1.108 1.00 0.00 N ATOM 522 CA CYS A 32 -4.639 -0.038 -0.550 1.00 0.00 C ATOM 523 C CYS A 32 -4.042 -0.909 -1.663 1.00 0.00 C ATOM 524 O CYS A 32 -4.729 -1.331 -2.573 1.00 0.00 O ATOM 525 CB CYS A 32 -5.340 -0.900 0.508 1.00 0.00 C ATOM 526 SG CYS A 32 -4.348 -2.372 0.868 1.00 0.00 S ATOM 0 H CYS A 32 -6.501 0.338 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.815 0.532 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.490 -0.321 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.327 -1.195 0.152 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.040 -3.193 1.601 1.00 0.00 H new ATOM 531 N VAL A 33 -2.769 -1.182 -1.592 1.00 0.00 N ATOM 532 CA VAL A 33 -2.124 -2.027 -2.637 1.00 0.00 C ATOM 533 C VAL A 33 -1.063 -2.928 -1.997 1.00 0.00 C ATOM 534 O VAL A 33 -0.508 -2.609 -0.966 1.00 0.00 O ATOM 535 CB VAL A 33 -1.479 -1.035 -3.606 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.621 -1.791 -4.620 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.573 -0.261 -4.344 1.00 0.00 C ATOM 0 H VAL A 33 -2.145 -0.856 -0.854 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.834 -2.681 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.852 -0.340 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.163 -1.082 -5.309 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.159 -2.344 -4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.247 -2.487 -5.179 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.115 0.447 -5.035 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.200 -0.958 -4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.185 0.281 -3.623 1.00 0.00 H new ATOM 547 N CYS A 34 -0.781 -4.053 -2.595 1.00 0.00 N ATOM 548 CA CYS A 34 0.241 -4.970 -2.008 1.00 0.00 C ATOM 549 C CYS A 34 1.322 -5.294 -3.042 1.00 0.00 C ATOM 550 O CYS A 34 1.108 -5.186 -4.233 1.00 0.00 O ATOM 551 CB CYS A 34 -0.531 -6.233 -1.624 1.00 0.00 C ATOM 552 SG CYS A 34 -2.046 -5.778 -0.741 1.00 0.00 S ATOM 0 H CYS A 34 -1.211 -4.377 -3.461 1.00 0.00 H new ATOM 0 HA CYS A 34 0.747 -4.526 -1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.778 -6.806 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.089 -6.873 -0.996 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.035 -6.313 0.444 1.00 0.00 H new ATOM 557 N ASP A 35 2.483 -5.690 -2.595 1.00 0.00 N ATOM 558 CA ASP A 35 3.576 -6.022 -3.553 1.00 0.00 C ATOM 559 C ASP A 35 3.076 -7.017 -4.604 1.00 0.00 C ATOM 560 O ASP A 35 2.676 -8.119 -4.287 1.00 0.00 O ATOM 561 CB ASP A 35 4.674 -6.652 -2.696 1.00 0.00 C ATOM 562 CG ASP A 35 5.592 -5.556 -2.153 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.250 -4.395 -2.308 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.620 -5.895 -1.592 1.00 0.00 O ATOM 0 H ASP A 35 2.722 -5.798 -1.609 1.00 0.00 H new ATOM 0 HA ASP A 35 3.933 -5.145 -4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.231 -7.211 -1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.250 -7.362 -3.289 1.00 0.00 H new ATOM 569 N GLU A 36 3.092 -6.638 -5.852 1.00 0.00 N ATOM 570 CA GLU A 36 2.615 -7.568 -6.917 1.00 0.00 C ATOM 571 C GLU A 36 3.150 -8.980 -6.667 1.00 0.00 C ATOM 572 O GLU A 36 2.472 -9.961 -6.901 1.00 0.00 O ATOM 573 CB GLU A 36 3.181 -7.002 -8.220 1.00 0.00 C ATOM 574 CG GLU A 36 3.041 -8.044 -9.331 1.00 0.00 C ATOM 575 CD GLU A 36 1.559 -8.291 -9.616 1.00 0.00 C ATOM 576 OE1 GLU A 36 0.834 -8.572 -8.676 1.00 0.00 O ATOM 577 OE2 GLU A 36 1.173 -8.195 -10.770 1.00 0.00 O ATOM 0 H GLU A 36 3.413 -5.728 -6.181 1.00 0.00 H new ATOM 0 HA GLU A 36 1.528 -7.642 -6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.651 -6.090 -8.493 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.229 -6.734 -8.088 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.543 -7.697 -10.234 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.525 -8.974 -9.034 1.00 0.00 H new ATOM 584 N GLY A 37 4.361 -9.092 -6.194 1.00 0.00 N ATOM 585 CA GLY A 37 4.938 -10.441 -5.932 1.00 0.00 C ATOM 586 C GLY A 37 4.616 -10.867 -4.498 1.00 0.00 C ATOM 587 O GLY A 37 5.468 -11.351 -3.778 1.00 0.00 O ATOM 0 H GLY A 37 4.976 -8.308 -5.978 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.531 -11.165 -6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.017 -10.422 -6.083 1.00 0.00 H new ATOM 591 N TYR A 38 3.393 -10.693 -4.077 1.00 0.00 N ATOM 592 CA TYR A 38 3.021 -11.091 -2.688 1.00 0.00 C ATOM 593 C TYR A 38 1.826 -12.053 -2.712 1.00 0.00 C ATOM 594 O TYR A 38 1.098 -12.131 -3.682 1.00 0.00 O ATOM 595 CB TYR A 38 2.675 -9.770 -1.974 1.00 0.00 C ATOM 596 CG TYR A 38 1.189 -9.487 -2.052 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.553 -9.393 -3.296 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.448 -9.324 -0.875 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.821 -9.134 -3.363 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.926 -9.065 -0.943 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.560 -8.970 -2.186 1.00 0.00 C ATOM 602 OH TYR A 38 -2.914 -8.715 -2.254 1.00 0.00 O ATOM 0 H TYR A 38 2.637 -10.294 -4.633 1.00 0.00 H new ATOM 0 HA TYR A 38 3.823 -11.620 -2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.985 -9.824 -0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.230 -8.950 -2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.123 -9.520 -4.204 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.937 -9.398 0.085 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.311 -9.061 -4.323 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.497 -8.938 -0.035 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.103 -7.843 -1.848 1.00 0.00 H new ATOM 612 N ILE A 39 1.620 -12.781 -1.649 1.00 0.00 N ATOM 613 CA ILE A 39 0.473 -13.734 -1.606 1.00 0.00 C ATOM 614 C ILE A 39 -0.136 -13.755 -0.200 1.00 0.00 C ATOM 615 O ILE A 39 0.501 -13.393 0.768 1.00 0.00 O ATOM 616 CB ILE A 39 1.075 -15.099 -1.949 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.967 -14.972 -3.187 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.049 -16.097 -2.232 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.110 -14.618 -4.405 1.00 0.00 C ATOM 0 H ILE A 39 2.196 -12.758 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.323 -13.457 -2.298 1.00 0.00 H new ATOM 0 HB ILE A 39 1.672 -15.451 -1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.722 -14.203 -3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.497 -15.908 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.380 -17.069 -2.476 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.682 -16.191 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.647 -15.743 -3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.747 -14.528 -5.285 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.371 -15.402 -4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.600 -13.671 -4.228 1.00 0.00 H new ATOM 631 N GLY A 40 -1.367 -14.177 -0.081 1.00 0.00 N ATOM 632 CA GLY A 40 -2.012 -14.221 1.263 1.00 0.00 C ATOM 633 C GLY A 40 -3.134 -13.182 1.331 1.00 0.00 C ATOM 634 O GLY A 40 -3.331 -12.407 0.417 1.00 0.00 O ATOM 0 H GLY A 40 -1.952 -14.492 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.413 -15.217 1.452 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.272 -14.023 2.039 1.00 0.00 H new ATOM 638 N ALA A 41 -3.872 -13.161 2.408 1.00 0.00 N ATOM 639 CA ALA A 41 -4.982 -12.173 2.535 1.00 0.00 C ATOM 640 C ALA A 41 -4.476 -10.885 3.190 1.00 0.00 C ATOM 641 O ALA A 41 -4.736 -9.794 2.720 1.00 0.00 O ATOM 642 CB ALA A 41 -6.020 -12.855 3.426 1.00 0.00 C ATOM 0 H ALA A 41 -3.754 -13.786 3.206 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.396 -11.893 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.871 -12.189 3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.356 -13.778 2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.574 -13.085 4.394 1.00 0.00 H new ATOM 648 N ARG A 42 -3.756 -11.000 4.272 1.00 0.00 N ATOM 649 CA ARG A 42 -3.237 -9.781 4.956 1.00 0.00 C ATOM 650 C ARG A 42 -1.859 -9.408 4.398 1.00 0.00 C ATOM 651 O ARG A 42 -1.108 -8.675 5.010 1.00 0.00 O ATOM 652 CB ARG A 42 -3.136 -10.166 6.431 1.00 0.00 C ATOM 653 CG ARG A 42 -3.876 -9.130 7.281 1.00 0.00 C ATOM 654 CD ARG A 42 -3.650 -9.427 8.765 1.00 0.00 C ATOM 655 NE ARG A 42 -4.504 -8.444 9.488 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.574 -8.847 10.118 1.00 0.00 C ATOM 657 NH1 ARG A 42 -6.322 -9.784 9.600 1.00 0.00 N ATOM 658 NH2 ARG A 42 -5.896 -8.315 11.266 1.00 0.00 N ATOM 0 H ARG A 42 -3.504 -11.885 4.712 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.883 -8.916 4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.565 -11.155 6.590 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.090 -10.220 6.733 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.520 -8.128 7.042 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.942 -9.153 7.054 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.932 -10.451 9.010 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.600 -9.312 9.035 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.253 -7.455 9.491 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.070 -10.201 8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.158 -10.099 10.092 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.311 -7.584 11.671 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.732 -8.630 11.758 1.00 0.00 H new ATOM 672 N CYS A 43 -1.527 -9.905 3.239 1.00 0.00 N ATOM 673 CA CYS A 43 -0.201 -9.577 2.639 1.00 0.00 C ATOM 674 C CYS A 43 0.928 -10.100 3.533 1.00 0.00 C ATOM 675 O CYS A 43 1.949 -9.464 3.692 1.00 0.00 O ATOM 676 CB CYS A 43 -0.157 -8.047 2.569 1.00 0.00 C ATOM 677 SG CYS A 43 -1.732 -7.413 1.935 1.00 0.00 S ATOM 0 H CYS A 43 -2.115 -10.524 2.681 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.072 -10.034 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.039 -7.634 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.660 -7.727 1.923 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.891 -6.182 2.321 1.00 0.00 H new ATOM 682 N GLU A 44 0.751 -11.254 4.117 1.00 0.00 N ATOM 683 CA GLU A 44 1.816 -11.812 5.001 1.00 0.00 C ATOM 684 C GLU A 44 2.660 -12.836 4.236 1.00 0.00 C ATOM 685 O GLU A 44 3.721 -13.231 4.676 1.00 0.00 O ATOM 686 CB GLU A 44 1.065 -12.487 6.150 1.00 0.00 C ATOM 687 CG GLU A 44 0.213 -13.633 5.602 1.00 0.00 C ATOM 688 CD GLU A 44 -0.327 -14.470 6.763 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.465 -15.152 7.393 1.00 0.00 O ATOM 690 OE2 GLU A 44 -1.522 -14.417 7.002 1.00 0.00 O ATOM 0 H GLU A 44 -0.083 -11.834 4.021 1.00 0.00 H new ATOM 0 HA GLU A 44 2.500 -11.042 5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.773 -12.867 6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.432 -11.761 6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.613 -13.236 5.012 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.809 -14.257 4.937 1.00 0.00 H new ATOM 697 N ARG A 45 2.197 -13.269 3.097 1.00 0.00 N ATOM 698 CA ARG A 45 2.976 -14.267 2.308 1.00 0.00 C ATOM 699 C ARG A 45 3.676 -13.583 1.131 1.00 0.00 C ATOM 700 O ARG A 45 3.424 -12.433 0.830 1.00 0.00 O ATOM 701 CB ARG A 45 1.936 -15.270 1.805 1.00 0.00 C ATOM 702 CG ARG A 45 2.299 -16.672 2.297 1.00 0.00 C ATOM 703 CD ARG A 45 3.000 -17.441 1.175 1.00 0.00 C ATOM 704 NE ARG A 45 2.885 -18.874 1.564 1.00 0.00 N ATOM 705 CZ ARG A 45 3.879 -19.468 2.167 1.00 0.00 C ATOM 706 NH1 ARG A 45 5.099 -19.293 1.741 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.652 -20.235 3.198 1.00 0.00 N ATOM 0 H ARG A 45 1.314 -12.976 2.678 1.00 0.00 H new ATOM 0 HA ARG A 45 3.754 -14.748 2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.945 -14.993 2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.897 -15.254 0.716 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.950 -16.606 3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.400 -17.203 2.610 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.526 -17.254 0.211 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.043 -17.139 1.081 1.00 0.00 H new ATOM 0 HE ARG A 45 2.030 -19.391 1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.277 -18.692 0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.875 -19.757 2.212 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.698 -20.370 3.533 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.429 -20.699 3.669 1.00 0.00 H new ATOM 721 N VAL A 46 4.556 -14.278 0.463 1.00 0.00 N ATOM 722 CA VAL A 46 5.271 -13.663 -0.692 1.00 0.00 C ATOM 723 C VAL A 46 5.597 -14.726 -1.743 1.00 0.00 C ATOM 724 O VAL A 46 5.771 -15.889 -1.432 1.00 0.00 O ATOM 725 CB VAL A 46 6.555 -13.085 -0.097 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.368 -14.207 0.551 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.383 -12.433 -1.207 1.00 0.00 C ATOM 0 H VAL A 46 4.811 -15.244 0.667 1.00 0.00 H new ATOM 0 HA VAL A 46 4.672 -12.901 -1.190 1.00 0.00 H new ATOM 0 HB VAL A 46 6.302 -12.338 0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.284 -13.795 0.975 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.780 -14.673 1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.621 -14.954 -0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.299 -12.021 -0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.636 -13.180 -1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.805 -11.633 -1.670 1.00 0.00 H new ATOM 737 N ASP A 47 5.683 -14.338 -2.987 1.00 0.00 N ATOM 738 CA ASP A 47 5.998 -15.327 -4.058 1.00 0.00 C ATOM 739 C ASP A 47 7.345 -14.993 -4.706 1.00 0.00 C ATOM 740 O ASP A 47 7.408 -14.549 -5.835 1.00 0.00 O ATOM 741 CB ASP A 47 4.865 -15.185 -5.073 1.00 0.00 C ATOM 742 CG ASP A 47 4.202 -16.546 -5.295 1.00 0.00 C ATOM 743 OD1 ASP A 47 4.046 -17.271 -4.325 1.00 0.00 O ATOM 744 OD2 ASP A 47 3.861 -16.839 -6.428 1.00 0.00 O ATOM 0 H ASP A 47 5.549 -13.379 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 47 6.075 -16.344 -3.673 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.130 -14.465 -4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.254 -14.800 -6.016 1.00 0.00 H new ATOM 749 N LEU A 48 8.423 -15.204 -4.000 1.00 0.00 N ATOM 750 CA LEU A 48 9.763 -14.896 -4.577 1.00 0.00 C ATOM 751 C LEU A 48 10.584 -16.180 -4.731 1.00 0.00 C ATOM 752 O LEU A 48 11.005 -16.778 -3.761 1.00 0.00 O ATOM 753 CB LEU A 48 10.422 -13.957 -3.565 1.00 0.00 C ATOM 754 CG LEU A 48 10.541 -12.558 -4.169 1.00 0.00 C ATOM 755 CD1 LEU A 48 11.571 -12.575 -5.301 1.00 0.00 C ATOM 756 CD2 LEU A 48 9.182 -12.126 -4.723 1.00 0.00 C ATOM 0 H LEU A 48 8.434 -15.576 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 48 9.692 -14.446 -5.567 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.832 -13.920 -2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 48 11.409 -14.332 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 48 10.861 -11.856 -3.399 1.00 0.00 H new ATOM 0 HD11 LEU A 48 11.655 -11.577 -5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.539 -12.883 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU A 48 11.253 -13.277 -6.072 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.265 -11.128 -5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.863 -12.829 -5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.448 -12.113 -3.917 1.00 0.00 H new ATOM 768 N PHE A 49 10.816 -16.606 -5.942 1.00 0.00 N ATOM 769 CA PHE A 49 11.611 -17.851 -6.154 1.00 0.00 C ATOM 770 C PHE A 49 12.981 -17.720 -5.480 1.00 0.00 C ATOM 771 O PHE A 49 13.665 -18.696 -5.249 1.00 0.00 O ATOM 772 CB PHE A 49 11.771 -17.973 -7.671 1.00 0.00 C ATOM 773 CG PHE A 49 11.132 -19.258 -8.141 1.00 0.00 C ATOM 774 CD1 PHE A 49 9.933 -19.695 -7.567 1.00 0.00 C ATOM 775 CD2 PHE A 49 11.739 -20.012 -9.152 1.00 0.00 C ATOM 776 CE1 PHE A 49 9.341 -20.886 -8.003 1.00 0.00 C ATOM 777 CE2 PHE A 49 11.148 -21.202 -9.590 1.00 0.00 C ATOM 778 CZ PHE A 49 9.948 -21.640 -9.014 1.00 0.00 C ATOM 0 H PHE A 49 10.491 -16.148 -6.793 1.00 0.00 H new ATOM 0 HA PHE A 49 11.125 -18.728 -5.727 1.00 0.00 H new ATOM 0 HB2 PHE A 49 11.306 -17.120 -8.166 1.00 0.00 H new ATOM 0 HB3 PHE A 49 12.828 -17.960 -7.939 1.00 0.00 H new ATOM 0 HD1 PHE A 49 9.464 -19.113 -6.787 1.00 0.00 H new ATOM 0 HD2 PHE A 49 12.665 -19.675 -9.594 1.00 0.00 H new ATOM 0 HE1 PHE A 49 8.416 -21.223 -7.559 1.00 0.00 H new ATOM 0 HE2 PHE A 49 11.616 -21.782 -10.371 1.00 0.00 H new ATOM 0 HZ PHE A 49 9.492 -22.559 -9.350 1.00 0.00 H new ATOM 788 N TYR A 50 13.383 -16.519 -5.166 1.00 0.00 N ATOM 789 CA TYR A 50 14.707 -16.326 -4.508 1.00 0.00 C ATOM 790 C TYR A 50 14.614 -16.673 -3.020 1.00 0.00 C ATOM 791 O TYR A 50 13.724 -16.157 -2.365 1.00 0.00 O ATOM 792 CB TYR A 50 15.029 -14.843 -4.692 1.00 0.00 C ATOM 793 CG TYR A 50 16.491 -14.606 -4.399 1.00 0.00 C ATOM 794 CD1 TYR A 50 17.457 -14.910 -5.365 1.00 0.00 C ATOM 795 CD2 TYR A 50 16.881 -14.083 -3.160 1.00 0.00 C ATOM 796 CE1 TYR A 50 18.813 -14.690 -5.094 1.00 0.00 C ATOM 797 CE2 TYR A 50 18.237 -13.863 -2.889 1.00 0.00 C ATOM 798 CZ TYR A 50 19.203 -14.167 -3.855 1.00 0.00 C ATOM 799 OH TYR A 50 20.539 -13.952 -3.587 1.00 0.00 O ATOM 800 OXT TYR A 50 15.435 -17.450 -2.560 1.00 0.00 O ATOM 0 H TYR A 50 12.853 -15.664 -5.336 1.00 0.00 H new ATOM 0 HA TYR A 50 15.478 -16.967 -4.936 1.00 0.00 H new ATOM 0 HB2 TYR A 50 14.796 -14.533 -5.711 1.00 0.00 H new ATOM 0 HB3 TYR A 50 14.411 -14.240 -4.026 1.00 0.00 H new ATOM 0 HD1 TYR A 50 17.156 -15.315 -6.320 1.00 0.00 H new ATOM 0 HD2 TYR A 50 16.136 -13.849 -2.414 1.00 0.00 H new ATOM 0 HE1 TYR A 50 19.558 -14.924 -5.840 1.00 0.00 H new ATOM 0 HE2 TYR A 50 18.538 -13.458 -1.934 1.00 0.00 H new ATOM 0 HH TYR A 50 20.636 -13.585 -2.684 1.00 0.00 H new TER 810 TYR A 50