USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 11 CYS SG : rot 120:sc= 0.817 USER MOD Set 1.2: A 14 CYS SG : rot -79:sc= -0.453 USER MOD Set 1.3: A 27 HIS : no HD1:sc= -2.01! C(o=-1.3!,f=-4!) USER MOD Set 1.4: A 32 CYS SG : rot 145:sc= 0.372 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= -0.0374 (180deg=-0.378) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 38:sc= 1.25 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -150:sc= -1.04 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0063) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -7.025 13.516 -0.330 1.00 1.00 N ATOM 11 CA SER A 2 -5.864 14.397 -0.404 1.00 1.00 C ATOM 12 C SER A 2 -4.791 13.974 0.596 1.00 1.00 C ATOM 13 O SER A 2 -3.739 13.464 0.214 1.00 1.00 O ATOM 14 CB SER A 2 -6.275 15.850 -0.149 1.00 1.00 C ATOM 15 OG SER A 2 -6.306 16.591 -1.357 1.00 1.00 O ATOM 0 HA SER A 2 -5.448 14.319 -1.409 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.257 15.876 0.322 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.575 16.312 0.547 1.00 1.00 H new ATOM 0 HG SER A 2 -6.573 17.515 -1.167 1.00 1.00 H new ATOM 21 N LEU A 3 -5.067 14.188 1.880 1.00 1.00 N ATOM 22 CA LEU A 3 -4.124 13.828 2.933 1.00 1.00 C ATOM 23 C LEU A 3 -4.838 13.122 4.082 1.00 1.00 C ATOM 24 O LEU A 3 -6.044 12.886 4.025 1.00 1.00 O ATOM 25 CB LEU A 3 -3.407 15.076 3.453 1.00 1.00 C ATOM 26 CG LEU A 3 -4.328 16.223 3.876 1.00 1.00 C ATOM 27 CD1 LEU A 3 -3.816 16.877 5.150 1.00 1.00 C ATOM 28 CD2 LEU A 3 -4.448 17.250 2.759 1.00 1.00 C ATOM 0 H LEU A 3 -5.934 14.608 2.215 1.00 1.00 H new ATOM 0 HA LEU A 3 -3.388 13.144 2.510 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.789 14.793 4.305 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.733 15.439 2.677 1.00 1.00 H new ATOM 0 HG LEU A 3 -5.318 15.814 4.075 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -4.484 17.690 5.435 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -3.782 16.138 5.950 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -2.815 17.273 4.979 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -5.106 18.058 3.077 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.462 17.654 2.529 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.861 16.774 1.870 1.00 1.00 H new ATOM 40 N LEU A 4 -4.083 12.788 5.124 1.00 1.00 N ATOM 41 CA LEU A 4 -4.640 12.108 6.290 1.00 1.00 C ATOM 42 C LEU A 4 -5.107 10.700 5.927 1.00 1.00 C ATOM 43 O LEU A 4 -4.447 9.715 6.252 1.00 1.00 O ATOM 44 CB LEU A 4 -5.804 12.916 6.873 1.00 1.00 C ATOM 45 CG LEU A 4 -5.610 13.377 8.318 1.00 1.00 C ATOM 46 CD1 LEU A 4 -5.368 12.185 9.231 1.00 1.00 C ATOM 47 CD2 LEU A 4 -4.459 14.365 8.411 1.00 1.00 C ATOM 0 H LEU A 4 -3.083 12.977 5.185 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.855 12.026 7.042 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.968 13.793 6.247 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.709 12.312 6.819 1.00 1.00 H new ATOM 0 HG LEU A 4 -6.521 13.879 8.645 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -5.232 12.533 10.255 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -6.225 11.513 9.187 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.473 11.654 8.907 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -4.335 14.683 9.446 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -3.542 13.889 8.065 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -4.674 15.233 7.788 1.00 1.00 H new ATOM 59 N LYS A 5 -6.249 10.616 5.253 1.00 1.00 N ATOM 60 CA LYS A 5 -6.803 9.329 4.847 1.00 1.00 C ATOM 61 C LYS A 5 -6.431 9.007 3.402 1.00 1.00 C ATOM 62 O LYS A 5 -6.313 9.904 2.568 1.00 1.00 O ATOM 63 CB LYS A 5 -8.324 9.333 5.004 1.00 1.00 C ATOM 64 CG LYS A 5 -8.793 9.761 6.385 1.00 1.00 C ATOM 65 CD LYS A 5 -10.273 9.476 6.583 1.00 1.00 C ATOM 66 CE LYS A 5 -10.494 8.167 7.325 1.00 1.00 C ATOM 67 NZ LYS A 5 -10.304 6.987 6.436 1.00 1.00 N ATOM 0 H LYS A 5 -6.809 11.423 4.976 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.379 8.560 5.493 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -8.756 10.002 4.260 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -8.705 8.334 4.794 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.215 9.236 7.146 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -8.605 10.826 6.521 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -10.731 10.293 7.141 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -10.769 9.434 5.614 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -9.802 8.104 8.165 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -11.502 8.150 7.740 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -10.703 6.141 6.892 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -10.788 7.153 5.531 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -9.289 6.842 6.264 1.00 1.00 H new ATOM 81 N PRO A 6 -6.242 7.714 3.085 1.00 1.00 N ATOM 82 CA PRO A 6 -5.884 7.278 1.731 1.00 1.00 C ATOM 83 C PRO A 6 -7.045 7.419 0.753 1.00 1.00 C ATOM 84 O PRO A 6 -8.063 8.037 1.066 1.00 1.00 O ATOM 85 CB PRO A 6 -5.517 5.805 1.919 1.00 1.00 C ATOM 86 CG PRO A 6 -6.288 5.374 3.118 1.00 1.00 C ATOM 87 CD PRO A 6 -6.364 6.577 4.018 1.00 1.00 C ATOM 0 HA PRO A 6 -5.080 7.880 1.306 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -5.785 5.215 1.043 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -4.445 5.680 2.072 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -7.285 5.032 2.839 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -5.795 4.542 3.620 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -7.305 6.608 4.568 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -5.563 6.577 4.757 1.00 1.00 H new ATOM 95 N ALA A 7 -6.885 6.840 -0.432 1.00 1.00 N ATOM 96 CA ALA A 7 -7.920 6.900 -1.457 1.00 1.00 C ATOM 97 C ALA A 7 -7.579 5.994 -2.634 1.00 1.00 C ATOM 98 O ALA A 7 -8.434 5.268 -3.140 1.00 1.00 O ATOM 99 CB ALA A 7 -8.112 8.333 -1.930 1.00 1.00 C ATOM 0 H ALA A 7 -6.049 6.324 -0.706 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.853 6.546 -1.018 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -8.888 8.363 -2.695 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -8.409 8.957 -1.088 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -7.177 8.707 -2.347 1.00 1.00 H new ATOM 105 N ARG A 8 -6.322 6.042 -3.065 1.00 1.00 N ATOM 106 CA ARG A 8 -5.866 5.225 -4.182 1.00 1.00 C ATOM 107 C ARG A 8 -5.155 3.971 -3.684 1.00 1.00 C ATOM 108 O ARG A 8 -4.534 3.977 -2.622 1.00 1.00 O ATOM 109 CB ARG A 8 -4.928 6.033 -5.082 1.00 1.00 C ATOM 110 CG ARG A 8 -5.101 5.736 -6.563 1.00 1.00 C ATOM 111 CD ARG A 8 -4.267 6.675 -7.419 1.00 1.00 C ATOM 112 NE ARG A 8 -2.866 6.265 -7.477 1.00 1.00 N ATOM 113 CZ ARG A 8 -1.877 7.062 -7.874 1.00 1.00 C ATOM 114 NH1 ARG A 8 -2.130 8.309 -8.249 1.00 1.00 N ATOM 115 NH2 ARG A 8 -0.630 6.609 -7.897 1.00 1.00 N ATOM 0 H ARG A 8 -5.602 6.638 -2.657 1.00 1.00 H new ATOM 0 HA ARG A 8 -6.740 4.921 -4.758 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -5.099 7.096 -4.911 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -3.897 5.826 -4.796 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -4.812 4.705 -6.765 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -6.152 5.831 -6.834 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -4.678 6.706 -8.428 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -4.332 7.686 -7.017 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.632 5.312 -7.197 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -3.087 8.662 -8.234 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.368 8.915 -8.552 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -0.430 5.651 -7.611 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.129 7.219 -8.201 1.00 1.00 H new ATOM 129 N PHE A 9 -5.252 2.895 -4.459 1.00 1.00 N ATOM 130 CA PHE A 9 -4.618 1.632 -4.098 1.00 1.00 C ATOM 131 C PHE A 9 -3.712 1.138 -5.220 1.00 1.00 C ATOM 132 O PHE A 9 -4.158 0.443 -6.133 1.00 1.00 O ATOM 133 CB PHE A 9 -5.680 0.577 -3.779 1.00 1.00 C ATOM 134 CG PHE A 9 -6.825 0.560 -4.752 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.930 1.373 -4.556 1.00 1.00 C ATOM 136 CD2 PHE A 9 -6.796 -0.268 -5.863 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.984 1.361 -5.448 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.848 -0.284 -6.759 1.00 1.00 C ATOM 139 CZ PHE A 9 -8.943 0.530 -6.552 1.00 1.00 C ATOM 0 H PHE A 9 -5.764 2.873 -5.341 1.00 1.00 H new ATOM 0 HA PHE A 9 -4.007 1.801 -3.211 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.210 -0.407 -3.767 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.069 0.757 -2.777 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.967 2.024 -3.695 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -5.942 -0.908 -6.030 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -9.839 2.000 -5.283 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -7.813 -0.933 -7.621 1.00 1.00 H new ATOM 0 HZ PHE A 9 -9.766 0.518 -7.251 1.00 1.00 H new ATOM 149 N MET A 10 -2.434 1.500 -5.147 1.00 1.00 N ATOM 150 CA MET A 10 -1.465 1.094 -6.157 1.00 1.00 C ATOM 151 C MET A 10 -0.039 1.270 -5.644 1.00 1.00 C ATOM 152 O MET A 10 0.370 2.375 -5.285 1.00 1.00 O ATOM 153 CB MET A 10 -1.660 1.907 -7.438 1.00 1.00 C ATOM 154 CG MET A 10 -2.797 1.401 -8.313 1.00 1.00 C ATOM 155 SD MET A 10 -2.664 1.970 -10.019 1.00 1.00 S ATOM 156 CE MET A 10 -4.284 2.696 -10.260 1.00 1.00 C ATOM 0 H MET A 10 -2.047 2.074 -4.398 1.00 1.00 H new ATOM 0 HA MET A 10 -1.627 0.039 -6.376 1.00 1.00 H new ATOM 0 HB2 MET A 10 -1.852 2.947 -7.173 1.00 1.00 H new ATOM 0 HB3 MET A 10 -0.734 1.890 -8.014 1.00 1.00 H new ATOM 0 HG2 MET A 10 -2.806 0.311 -8.297 1.00 1.00 H new ATOM 0 HG3 MET A 10 -3.747 1.734 -7.896 1.00 1.00 H new ATOM 0 HE1 MET A 10 -4.358 3.094 -11.272 1.00 1.00 H new ATOM 0 HE2 MET A 10 -5.050 1.934 -10.113 1.00 1.00 H new ATOM 0 HE3 MET A 10 -4.432 3.502 -9.542 1.00 1.00 H new ATOM 166 N CYS A 11 0.715 0.175 -5.615 1.00 1.00 N ATOM 167 CA CYS A 11 2.096 0.211 -5.150 1.00 1.00 C ATOM 168 C CYS A 11 3.050 0.494 -6.306 1.00 1.00 C ATOM 169 O CYS A 11 3.550 -0.425 -6.954 1.00 1.00 O ATOM 170 CB CYS A 11 2.466 -1.110 -4.474 1.00 1.00 C ATOM 171 SG CYS A 11 3.784 -0.962 -3.223 1.00 1.00 S ATOM 0 H CYS A 11 0.392 -0.747 -5.908 1.00 1.00 H new ATOM 0 HA CYS A 11 2.188 1.017 -4.422 1.00 1.00 H new ATOM 0 HB2 CYS A 11 1.576 -1.526 -4.001 1.00 1.00 H new ATOM 0 HB3 CYS A 11 2.783 -1.820 -5.238 1.00 1.00 H new ATOM 0 HG CYS A 11 3.331 -1.349 -2.067 1.00 1.00 H new ATOM 176 N LEU A 12 3.290 1.775 -6.556 1.00 1.00 N ATOM 177 CA LEU A 12 4.179 2.199 -7.635 1.00 1.00 C ATOM 178 C LEU A 12 5.626 1.764 -7.387 1.00 1.00 C ATOM 179 O LEU A 12 6.292 1.276 -8.300 1.00 1.00 O ATOM 180 CB LEU A 12 4.118 3.720 -7.808 1.00 1.00 C ATOM 181 CG LEU A 12 2.742 4.349 -7.562 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.755 5.192 -6.296 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.317 5.189 -8.758 1.00 1.00 C ATOM 0 H LEU A 12 2.880 2.543 -6.024 1.00 1.00 H new ATOM 0 HA LEU A 12 3.835 1.714 -8.548 1.00 1.00 H new ATOM 0 HB2 LEU A 12 4.836 4.176 -7.126 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.438 3.968 -8.820 1.00 1.00 H new ATOM 0 HG LEU A 12 2.018 3.545 -7.430 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.769 5.629 -6.140 1.00 1.00 H new ATOM 0 HD12 LEU A 12 3.013 4.564 -5.443 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.493 5.988 -6.396 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.338 5.627 -8.565 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.045 5.984 -8.921 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.264 4.558 -9.645 1.00 1.00 H new ATOM 195 N PRO A 13 6.143 1.944 -6.154 1.00 1.00 N ATOM 196 CA PRO A 13 7.521 1.577 -5.807 1.00 1.00 C ATOM 197 C PRO A 13 7.974 0.260 -6.438 1.00 1.00 C ATOM 198 O PRO A 13 9.127 0.128 -6.850 1.00 1.00 O ATOM 199 CB PRO A 13 7.460 1.457 -4.289 1.00 1.00 C ATOM 200 CG PRO A 13 6.453 2.477 -3.884 1.00 1.00 C ATOM 201 CD PRO A 13 5.434 2.530 -4.996 1.00 1.00 C ATOM 0 HA PRO A 13 8.243 2.307 -6.174 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.160 0.456 -3.980 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.431 1.653 -3.834 1.00 1.00 H new ATOM 0 HG2 PRO A 13 5.983 2.206 -2.939 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.922 3.450 -3.739 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.539 1.961 -4.745 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.115 3.553 -5.198 1.00 1.00 H new ATOM 209 N CYS A 14 7.067 -0.707 -6.516 1.00 1.00 N ATOM 210 CA CYS A 14 7.375 -1.996 -7.095 1.00 1.00 C ATOM 211 C CYS A 14 6.557 -2.211 -8.361 1.00 1.00 C ATOM 212 O CYS A 14 7.001 -2.876 -9.298 1.00 1.00 O ATOM 213 CB CYS A 14 7.081 -3.098 -6.086 1.00 1.00 C ATOM 214 SG CYS A 14 5.321 -3.266 -5.652 1.00 1.00 S ATOM 0 H CYS A 14 6.108 -0.615 -6.181 1.00 1.00 H new ATOM 0 HA CYS A 14 8.433 -2.026 -7.355 1.00 1.00 H new ATOM 0 HB2 CYS A 14 7.436 -4.047 -6.488 1.00 1.00 H new ATOM 0 HB3 CYS A 14 7.650 -2.904 -5.177 1.00 1.00 H new ATOM 0 HG CYS A 14 4.994 -2.341 -4.799 1.00 1.00 H new ATOM 219 N GLY A 15 5.360 -1.630 -8.384 1.00 1.00 N ATOM 220 CA GLY A 15 4.503 -1.752 -9.534 1.00 1.00 C ATOM 221 C GLY A 15 3.553 -2.931 -9.444 1.00 1.00 C ATOM 222 O GLY A 15 3.705 -3.917 -10.167 1.00 1.00 O ATOM 0 H GLY A 15 4.974 -1.076 -7.619 1.00 1.00 H new ATOM 0 HA2 GLY A 15 3.925 -0.835 -9.648 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.117 -1.855 -10.428 1.00 1.00 H new ATOM 226 N ILE A 16 2.567 -2.828 -8.558 1.00 1.00 N ATOM 227 CA ILE A 16 1.581 -3.888 -8.378 1.00 1.00 C ATOM 228 C ILE A 16 0.261 -3.322 -7.867 1.00 1.00 C ATOM 229 O ILE A 16 0.148 -2.938 -6.703 1.00 1.00 O ATOM 230 CB ILE A 16 2.077 -4.967 -7.395 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.503 -5.398 -7.748 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.138 -6.163 -7.410 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.051 -6.477 -6.839 1.00 1.00 C ATOM 0 H ILE A 16 2.430 -2.019 -7.952 1.00 1.00 H new ATOM 0 HA ILE A 16 1.429 -4.346 -9.355 1.00 1.00 H new ATOM 0 HB ILE A 16 2.086 -4.546 -6.390 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.521 -5.757 -8.777 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.159 -4.528 -7.702 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.499 -6.918 -6.712 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.138 -5.844 -7.115 1.00 1.00 H new ATOM 0 HG23 ILE A 16 1.102 -6.585 -8.414 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.065 -6.733 -7.148 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.065 -6.114 -5.811 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.418 -7.362 -6.902 1.00 1.00 H new ATOM 245 N ALA A 17 -0.735 -3.270 -8.745 1.00 1.00 N ATOM 246 CA ALA A 17 -2.048 -2.747 -8.383 1.00 1.00 C ATOM 247 C ALA A 17 -2.910 -3.828 -7.741 1.00 1.00 C ATOM 248 O ALA A 17 -3.286 -4.804 -8.390 1.00 1.00 O ATOM 249 CB ALA A 17 -2.744 -2.174 -9.607 1.00 1.00 C ATOM 0 H ALA A 17 -0.658 -3.584 -9.713 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.906 -1.950 -7.653 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.722 -1.788 -9.322 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -2.142 -1.366 -10.023 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.867 -2.957 -10.355 1.00 1.00 H new ATOM 255 N PHE A 18 -3.217 -3.649 -6.460 1.00 1.00 N ATOM 256 CA PHE A 18 -4.028 -4.602 -5.725 1.00 1.00 C ATOM 257 C PHE A 18 -5.513 -4.275 -5.867 1.00 1.00 C ATOM 258 O PHE A 18 -5.884 -3.132 -6.132 1.00 1.00 O ATOM 259 CB PHE A 18 -3.618 -4.589 -4.258 1.00 1.00 C ATOM 260 CG PHE A 18 -2.556 -5.596 -3.923 1.00 1.00 C ATOM 261 CD1 PHE A 18 -2.861 -6.945 -3.838 1.00 1.00 C ATOM 262 CD2 PHE A 18 -1.250 -5.192 -3.697 1.00 1.00 C ATOM 263 CE1 PHE A 18 -1.882 -7.873 -3.533 1.00 1.00 C ATOM 264 CE2 PHE A 18 -0.268 -6.114 -3.393 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.584 -7.455 -3.310 1.00 1.00 C ATOM 0 H PHE A 18 -2.912 -2.846 -5.910 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.864 -5.598 -6.137 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.258 -3.593 -3.999 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.496 -4.781 -3.642 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -3.874 -7.275 -4.012 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -0.997 -4.144 -3.759 1.00 1.00 H new ATOM 0 HE1 PHE A 18 -2.131 -8.922 -3.469 1.00 1.00 H new ATOM 0 HE2 PHE A 18 0.746 -5.786 -3.220 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.183 -8.177 -3.071 1.00 1.00 H new ATOM 275 N SER A 19 -6.357 -5.289 -5.702 1.00 1.00 N ATOM 276 CA SER A 19 -7.801 -5.113 -5.826 1.00 1.00 C ATOM 277 C SER A 19 -8.445 -4.645 -4.519 1.00 1.00 C ATOM 278 O SER A 19 -9.667 -4.704 -4.375 1.00 1.00 O ATOM 279 CB SER A 19 -8.450 -6.421 -6.280 1.00 1.00 C ATOM 280 OG SER A 19 -8.428 -6.540 -7.691 1.00 1.00 O ATOM 0 H SER A 19 -6.066 -6.242 -5.482 1.00 1.00 H new ATOM 0 HA SER A 19 -7.968 -4.335 -6.571 1.00 1.00 H new ATOM 0 HB2 SER A 19 -7.925 -7.265 -5.833 1.00 1.00 H new ATOM 0 HB3 SER A 19 -9.480 -6.462 -5.925 1.00 1.00 H new ATOM 0 HG SER A 19 -8.847 -7.386 -7.955 1.00 1.00 H new ATOM 286 N SER A 20 -7.638 -4.182 -3.566 1.00 1.00 N ATOM 287 CA SER A 20 -8.175 -3.717 -2.292 1.00 1.00 C ATOM 288 C SER A 20 -7.145 -2.907 -1.504 1.00 1.00 C ATOM 289 O SER A 20 -5.939 -3.038 -1.718 1.00 1.00 O ATOM 290 CB SER A 20 -8.651 -4.905 -1.454 1.00 1.00 C ATOM 291 OG SER A 20 -9.997 -5.232 -1.754 1.00 1.00 O ATOM 0 H SER A 20 -6.623 -4.120 -3.651 1.00 1.00 H new ATOM 0 HA SER A 20 -9.019 -3.063 -2.511 1.00 1.00 H new ATOM 0 HB2 SER A 20 -8.012 -5.768 -1.644 1.00 1.00 H new ATOM 0 HB3 SER A 20 -8.558 -4.667 -0.394 1.00 1.00 H new ATOM 0 HG SER A 20 -10.156 -5.115 -2.714 1.00 1.00 H new ATOM 297 N PRO A 21 -7.618 -2.057 -0.572 1.00 1.00 N ATOM 298 CA PRO A 21 -6.747 -1.221 0.260 1.00 1.00 C ATOM 299 C PRO A 21 -6.092 -2.015 1.386 1.00 1.00 C ATOM 300 O PRO A 21 -4.898 -1.871 1.647 1.00 1.00 O ATOM 301 CB PRO A 21 -7.708 -0.180 0.829 1.00 1.00 C ATOM 302 CG PRO A 21 -9.019 -0.882 0.902 1.00 1.00 C ATOM 303 CD PRO A 21 -9.045 -1.847 -0.256 1.00 1.00 C ATOM 0 HA PRO A 21 -5.919 -0.795 -0.306 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -7.386 0.162 1.813 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.764 0.700 0.188 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -9.126 -1.409 1.850 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -9.844 -0.173 0.836 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.537 -2.782 0.013 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.587 -1.435 -1.108 1.00 1.00 H new ATOM 311 N SER A 22 -6.879 -2.858 2.046 1.00 1.00 N ATOM 312 CA SER A 22 -6.369 -3.681 3.136 1.00 1.00 C ATOM 313 C SER A 22 -5.240 -4.574 2.641 1.00 1.00 C ATOM 314 O SER A 22 -4.309 -4.888 3.384 1.00 1.00 O ATOM 315 CB SER A 22 -7.490 -4.532 3.733 1.00 1.00 C ATOM 316 OG SER A 22 -8.381 -3.739 4.499 1.00 1.00 O ATOM 0 H SER A 22 -7.870 -2.989 1.846 1.00 1.00 H new ATOM 0 HA SER A 22 -5.980 -3.022 3.913 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.038 -5.030 2.933 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.062 -5.313 4.361 1.00 1.00 H new ATOM 0 HG SER A 22 -9.089 -4.307 4.868 1.00 1.00 H new ATOM 322 N THR A 23 -5.323 -4.973 1.375 1.00 1.00 N ATOM 323 CA THR A 23 -4.301 -5.819 0.779 1.00 1.00 C ATOM 324 C THR A 23 -2.980 -5.069 0.702 1.00 1.00 C ATOM 325 O THR A 23 -1.910 -5.652 0.875 1.00 1.00 O ATOM 326 CB THR A 23 -4.729 -6.281 -0.614 1.00 1.00 C ATOM 327 OG1 THR A 23 -6.133 -6.457 -0.675 1.00 1.00 O ATOM 328 CG2 THR A 23 -4.085 -7.583 -1.037 1.00 1.00 C ATOM 0 H THR A 23 -6.086 -4.724 0.746 1.00 1.00 H new ATOM 0 HA THR A 23 -4.171 -6.700 1.408 1.00 1.00 H new ATOM 0 HB THR A 23 -4.400 -5.494 -1.292 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.347 -7.158 -1.326 1.00 1.00 H new ATOM 0 HG21 THR A 23 -4.432 -7.853 -2.034 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.001 -7.466 -1.049 1.00 1.00 H new ATOM 0 HG23 THR A 23 -4.357 -8.369 -0.333 1.00 1.00 H new ATOM 336 N LEU A 24 -3.066 -3.765 0.464 1.00 1.00 N ATOM 337 CA LEU A 24 -1.883 -2.927 0.389 1.00 1.00 C ATOM 338 C LEU A 24 -1.144 -2.974 1.710 1.00 1.00 C ATOM 339 O LEU A 24 0.077 -3.116 1.755 1.00 1.00 O ATOM 340 CB LEU A 24 -2.261 -1.482 0.061 1.00 1.00 C ATOM 341 CG LEU A 24 -3.435 -1.309 -0.900 1.00 1.00 C ATOM 342 CD1 LEU A 24 -3.691 0.166 -1.168 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.170 -2.050 -2.200 1.00 1.00 C ATOM 0 H LEU A 24 -3.945 -3.268 0.320 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.240 -3.304 -0.406 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.498 -0.967 0.992 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.389 -0.985 -0.365 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.326 -1.733 -0.437 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.531 0.271 -1.855 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.924 0.671 -0.231 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -2.802 0.615 -1.611 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.016 -1.917 -2.874 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.268 -1.654 -2.667 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.035 -3.112 -1.993 1.00 1.00 H new ATOM 355 N GLU A 25 -1.906 -2.866 2.787 1.00 1.00 N ATOM 356 CA GLU A 25 -1.338 -2.909 4.124 1.00 1.00 C ATOM 357 C GLU A 25 -0.682 -4.261 4.368 1.00 1.00 C ATOM 358 O GLU A 25 0.305 -4.365 5.095 1.00 1.00 O ATOM 359 CB GLU A 25 -2.423 -2.641 5.171 1.00 1.00 C ATOM 360 CG GLU A 25 -1.923 -1.868 6.382 1.00 1.00 C ATOM 361 CD GLU A 25 -2.185 -2.594 7.688 1.00 1.00 C ATOM 362 OE1 GLU A 25 -1.671 -3.720 7.856 1.00 1.00 O ATOM 363 OE2 GLU A 25 -2.905 -2.036 8.542 1.00 1.00 O ATOM 0 H GLU A 25 -2.919 -2.748 2.761 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.578 -2.132 4.210 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.236 -2.084 4.705 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -2.838 -3.592 5.504 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -0.853 -1.690 6.278 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -2.407 -0.892 6.410 1.00 1.00 H new ATOM 370 N ALA A 26 -1.231 -5.290 3.735 1.00 1.00 N ATOM 371 CA ALA A 26 -0.702 -6.628 3.853 1.00 1.00 C ATOM 372 C ALA A 26 0.567 -6.762 3.027 1.00 1.00 C ATOM 373 O ALA A 26 1.506 -7.461 3.404 1.00 1.00 O ATOM 374 CB ALA A 26 -1.738 -7.655 3.421 1.00 1.00 C ATOM 0 H ALA A 26 -2.050 -5.214 3.131 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.458 -6.816 4.898 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.319 -8.657 3.517 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.622 -7.569 4.053 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -2.016 -7.476 2.382 1.00 1.00 H new ATOM 380 N HIS A 27 0.578 -6.063 1.900 1.00 1.00 N ATOM 381 CA HIS A 27 1.719 -6.063 0.997 1.00 1.00 C ATOM 382 C HIS A 27 2.835 -5.221 1.591 1.00 1.00 C ATOM 383 O HIS A 27 3.983 -5.655 1.683 1.00 1.00 O ATOM 384 CB HIS A 27 1.282 -5.506 -0.360 1.00 1.00 C ATOM 385 CG HIS A 27 2.400 -5.270 -1.326 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.017 -6.265 -2.051 1.00 1.00 N ATOM 387 CD2 HIS A 27 2.994 -4.111 -1.698 1.00 1.00 C ATOM 388 CE1 HIS A 27 3.947 -5.690 -2.826 1.00 1.00 C ATOM 389 NE2 HIS A 27 3.971 -4.383 -2.649 1.00 1.00 N ATOM 0 H HIS A 27 -0.201 -5.483 1.588 1.00 1.00 H new ATOM 0 HA HIS A 27 2.090 -7.079 0.859 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.571 -6.198 -0.810 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.754 -4.566 -0.199 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.748 -3.131 -1.316 1.00 1.00 H new ATOM 0 HE1 HIS A 27 4.592 -6.226 -3.506 1.00 1.00 H new ATOM 0 HE2 HIS A 27 4.581 -3.710 -3.114 1.00 1.00 H new ATOM 397 N GLN A 28 2.473 -4.020 2.012 1.00 1.00 N ATOM 398 CA GLN A 28 3.420 -3.105 2.629 1.00 1.00 C ATOM 399 C GLN A 28 3.865 -3.636 3.991 1.00 1.00 C ATOM 400 O GLN A 28 4.843 -3.157 4.566 1.00 1.00 O ATOM 401 CB GLN A 28 2.781 -1.721 2.790 1.00 1.00 C ATOM 402 CG GLN A 28 3.424 -0.649 1.929 1.00 1.00 C ATOM 403 CD GLN A 28 4.525 0.101 2.655 1.00 1.00 C ATOM 404 OE1 GLN A 28 4.260 1.036 3.410 1.00 1.00 O ATOM 405 NE2 GLN A 28 5.768 -0.307 2.428 1.00 1.00 N ATOM 0 H GLN A 28 1.524 -3.654 1.937 1.00 1.00 H new ATOM 0 HA GLN A 28 4.295 -3.022 1.985 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.722 -1.788 2.541 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.844 -1.421 3.836 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.835 -1.108 1.030 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.660 0.058 1.605 1.00 1.00 H new ATOM 0 HE21 GLN A 28 5.941 -1.087 1.794 1.00 1.00 H new ATOM 0 HE22 GLN A 28 6.550 0.160 2.888 1.00 1.00 H new ATOM 414 N ALA A 29 3.132 -4.623 4.508 1.00 1.00 N ATOM 415 CA ALA A 29 3.441 -5.209 5.805 1.00 1.00 C ATOM 416 C ALA A 29 4.658 -6.129 5.745 1.00 1.00 C ATOM 417 O ALA A 29 5.604 -5.961 6.514 1.00 1.00 O ATOM 418 CB ALA A 29 2.235 -5.969 6.337 1.00 1.00 C ATOM 0 H ALA A 29 2.320 -5.031 4.045 1.00 1.00 H new ATOM 0 HA ALA A 29 3.684 -4.391 6.483 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.477 -6.403 7.307 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.393 -5.285 6.445 1.00 1.00 H new ATOM 0 HB3 ALA A 29 1.969 -6.764 5.640 1.00 1.00 H new ATOM 424 N TYR A 30 4.628 -7.113 4.848 1.00 1.00 N ATOM 425 CA TYR A 30 5.736 -8.056 4.737 1.00 1.00 C ATOM 426 C TYR A 30 6.082 -8.402 3.286 1.00 1.00 C ATOM 427 O TYR A 30 6.905 -9.285 3.042 1.00 1.00 O ATOM 428 CB TYR A 30 5.405 -9.338 5.502 1.00 1.00 C ATOM 429 CG TYR A 30 5.812 -9.298 6.957 1.00 1.00 C ATOM 430 CD1 TYR A 30 7.111 -9.601 7.344 1.00 1.00 C ATOM 431 CD2 TYR A 30 4.897 -8.958 7.945 1.00 1.00 C ATOM 432 CE1 TYR A 30 7.487 -9.566 8.674 1.00 1.00 C ATOM 433 CE2 TYR A 30 5.264 -8.921 9.276 1.00 1.00 C ATOM 434 CZ TYR A 30 6.560 -9.225 9.635 1.00 1.00 C ATOM 435 OH TYR A 30 6.930 -9.190 10.960 1.00 1.00 O ATOM 0 H TYR A 30 3.860 -7.276 4.197 1.00 1.00 H new ATOM 0 HA TYR A 30 6.610 -7.569 5.170 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.333 -9.522 5.439 1.00 1.00 H new ATOM 0 HB3 TYR A 30 5.902 -10.179 5.018 1.00 1.00 H new ATOM 0 HD1 TYR A 30 7.840 -9.869 6.593 1.00 1.00 H new ATOM 0 HD2 TYR A 30 3.881 -8.718 7.668 1.00 1.00 H new ATOM 0 HE1 TYR A 30 8.501 -9.805 8.958 1.00 1.00 H new ATOM 0 HE2 TYR A 30 4.540 -8.655 10.032 1.00 1.00 H new ATOM 0 HH TYR A 30 6.160 -8.931 11.508 1.00 1.00 H new ATOM 445 N TYR A 31 5.465 -7.722 2.322 1.00 1.00 N ATOM 446 CA TYR A 31 5.747 -8.002 0.918 1.00 1.00 C ATOM 447 C TYR A 31 6.820 -7.063 0.373 1.00 1.00 C ATOM 448 O TYR A 31 7.970 -7.462 0.191 1.00 1.00 O ATOM 449 CB TYR A 31 4.473 -7.882 0.085 1.00 1.00 C ATOM 450 CG TYR A 31 4.134 -9.134 -0.691 1.00 1.00 C ATOM 451 CD1 TYR A 31 4.686 -9.368 -1.944 1.00 1.00 C ATOM 452 CD2 TYR A 31 3.263 -10.082 -0.170 1.00 1.00 C ATOM 453 CE1 TYR A 31 4.378 -10.513 -2.657 1.00 1.00 C ATOM 454 CE2 TYR A 31 2.951 -11.228 -0.876 1.00 1.00 C ATOM 455 CZ TYR A 31 3.511 -11.439 -2.118 1.00 1.00 C ATOM 456 OH TYR A 31 3.202 -12.578 -2.824 1.00 1.00 O ATOM 0 H TYR A 31 4.778 -6.986 2.484 1.00 1.00 H new ATOM 0 HA TYR A 31 6.121 -9.023 0.849 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.640 -7.637 0.744 1.00 1.00 H new ATOM 0 HB3 TYR A 31 4.582 -7.051 -0.612 1.00 1.00 H new ATOM 0 HD1 TYR A 31 5.366 -8.645 -2.368 1.00 1.00 H new ATOM 0 HD2 TYR A 31 2.822 -9.921 0.803 1.00 1.00 H new ATOM 0 HE1 TYR A 31 4.815 -10.680 -3.631 1.00 1.00 H new ATOM 0 HE2 TYR A 31 2.271 -11.955 -0.457 1.00 1.00 H new ATOM 0 HH TYR A 31 2.579 -13.126 -2.304 1.00 1.00 H new ATOM 466 N CYS A 32 6.441 -5.816 0.110 1.00 1.00 N ATOM 467 CA CYS A 32 7.378 -4.830 -0.417 1.00 1.00 C ATOM 468 C CYS A 32 8.583 -4.676 0.506 1.00 1.00 C ATOM 469 O CYS A 32 8.443 -4.296 1.669 1.00 1.00 O ATOM 470 CB CYS A 32 6.685 -3.478 -0.605 1.00 1.00 C ATOM 471 SG CYS A 32 6.994 -2.704 -2.226 1.00 1.00 S ATOM 0 H CYS A 32 5.494 -5.465 0.253 1.00 1.00 H new ATOM 0 HA CYS A 32 7.729 -5.184 -1.386 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.611 -3.611 -0.477 1.00 1.00 H new ATOM 0 HB3 CYS A 32 7.018 -2.799 0.180 1.00 1.00 H new ATOM 0 HG CYS A 32 5.927 -2.071 -2.615 1.00 1.00 H new ATOM 476 N SER A 33 9.769 -4.973 -0.024 1.00 1.00 N ATOM 477 CA SER A 33 11.008 -4.873 0.745 1.00 1.00 C ATOM 478 C SER A 33 10.853 -5.488 2.134 1.00 1.00 C ATOM 479 O SER A 33 9.870 -6.176 2.414 1.00 1.00 O ATOM 480 CB SER A 33 11.434 -3.409 0.869 1.00 1.00 C ATOM 481 OG SER A 33 11.353 -2.746 -0.380 1.00 1.00 O ATOM 0 H SER A 33 9.898 -5.286 -0.986 1.00 1.00 H new ATOM 0 HA SER A 33 11.778 -5.431 0.212 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.798 -2.902 1.595 1.00 1.00 H new ATOM 0 HB3 SER A 33 12.455 -3.355 1.247 1.00 1.00 H new ATOM 0 HG SER A 33 11.629 -1.812 -0.273 1.00 1.00 H new ATOM 487 N HIS A 34 11.829 -5.238 3.001 1.00 1.00 N ATOM 488 CA HIS A 34 11.802 -5.768 4.359 1.00 1.00 C ATOM 489 C HIS A 34 11.831 -4.638 5.384 1.00 1.00 C ATOM 490 O HIS A 34 12.898 -4.230 5.841 1.00 1.00 O ATOM 491 CB HIS A 34 12.987 -6.708 4.586 1.00 1.00 C ATOM 492 CG HIS A 34 13.045 -7.844 3.612 1.00 1.00 C ATOM 493 ND1 HIS A 34 13.948 -7.897 2.570 1.00 1.00 N ATOM 494 CD2 HIS A 34 12.307 -8.976 3.525 1.00 1.00 C ATOM 495 CE1 HIS A 34 13.761 -9.012 1.885 1.00 1.00 C ATOM 496 NE2 HIS A 34 12.773 -9.683 2.445 1.00 1.00 N ATOM 0 H HIS A 34 12.649 -4.671 2.787 1.00 1.00 H new ATOM 0 HA HIS A 34 10.875 -6.327 4.486 1.00 1.00 H new ATOM 0 HB2 HIS A 34 13.912 -6.136 4.520 1.00 1.00 H new ATOM 0 HB3 HIS A 34 12.933 -7.110 5.598 1.00 1.00 H new ATOM 0 HD2 HIS A 34 11.502 -9.268 4.183 1.00 1.00 H new ATOM 0 HE1 HIS A 34 14.322 -9.321 1.015 1.00 1.00 H new ATOM 0 HE2 HIS A 34 12.413 -10.583 2.127 1.00 1.00 H new ATOM 505 N ARG A 35 10.652 -4.139 5.740 1.00 1.00 N ATOM 506 CA ARG A 35 10.542 -3.057 6.711 1.00 1.00 C ATOM 507 C ARG A 35 10.652 -3.595 8.134 1.00 1.00 C ATOM 508 O ARG A 35 10.065 -4.625 8.466 1.00 1.00 O ATOM 509 CB ARG A 35 9.215 -2.315 6.529 1.00 1.00 C ATOM 510 CG ARG A 35 8.964 -1.242 7.578 1.00 1.00 C ATOM 511 CD ARG A 35 8.393 0.022 6.955 1.00 1.00 C ATOM 512 NE ARG A 35 7.705 0.856 7.939 1.00 1.00 N ATOM 513 CZ ARG A 35 6.470 0.620 8.376 1.00 1.00 C ATOM 514 NH1 ARG A 35 5.784 -0.421 7.921 1.00 1.00 N ATOM 515 NH2 ARG A 35 5.919 1.429 9.270 1.00 1.00 N ATOM 0 H ARG A 35 9.759 -4.467 5.371 1.00 1.00 H new ATOM 0 HA ARG A 35 11.363 -2.360 6.542 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.199 -1.855 5.541 1.00 1.00 H new ATOM 0 HB3 ARG A 35 8.399 -3.037 6.558 1.00 1.00 H new ATOM 0 HG2 ARG A 35 8.274 -1.622 8.331 1.00 1.00 H new ATOM 0 HG3 ARG A 35 9.897 -1.007 8.091 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.198 0.594 6.494 1.00 1.00 H new ATOM 0 HD3 ARG A 35 7.698 -0.248 6.160 1.00 1.00 H new ATOM 0 HE ARG A 35 8.200 1.666 8.312 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.203 -1.046 7.232 1.00 1.00 H new ATOM 0 HH12 ARG A 35 4.838 -0.596 8.260 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.441 2.231 9.622 1.00 1.00 H new ATOM 0 HH22 ARG A 35 4.973 1.249 9.606 1.00 1.00 H new ATOM 529 N ILE A 36 11.408 -2.893 8.971 1.00 1.00 N ATOM 530 CA ILE A 36 11.596 -3.300 10.357 1.00 1.00 C ATOM 531 C ILE A 36 11.325 -2.140 11.312 1.00 1.00 C ATOM 532 O ILE A 36 10.761 -2.389 12.398 1.00 1.00 O ATOM 533 CB ILE A 36 13.024 -3.833 10.598 1.00 1.00 C ATOM 534 CG1 ILE A 36 13.170 -4.348 12.031 1.00 1.00 C ATOM 535 CG2 ILE A 36 14.053 -2.748 10.310 1.00 1.00 C ATOM 536 CD1 ILE A 36 14.010 -5.601 12.141 1.00 1.00 C ATOM 537 OXT ILE A 36 11.680 -0.995 10.965 1.00 1.00 O ATOM 0 H ILE A 36 11.901 -2.038 8.712 1.00 1.00 H new ATOM 0 HA ILE A 36 10.882 -4.100 10.553 1.00 1.00 H new ATOM 0 HB ILE A 36 13.202 -4.665 9.916 1.00 1.00 H new ATOM 0 HG12 ILE A 36 13.616 -3.566 12.646 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.179 -4.548 12.439 1.00 1.00 H new ATOM 0 HG21 ILE A 36 15.055 -3.141 10.485 1.00 1.00 H new ATOM 0 HG22 ILE A 36 13.965 -2.429 9.271 1.00 1.00 H new ATOM 0 HG23 ILE A 36 13.877 -1.896 10.967 1.00 1.00 H new ATOM 0 HD11 ILE A 36 14.070 -5.908 13.185 1.00 1.00 H new ATOM 0 HD12 ILE A 36 13.553 -6.398 11.554 1.00 1.00 H new ATOM 0 HD13 ILE A 36 15.013 -5.401 11.763 1.00 1.00 H new